CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-321.842955
Energy at 298.15K
HF Energy	-321.842955
Nuclear repulsion energy	228.522761

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3004	26.34
2	A'	3075	2958	22.21
3	A'	3054	2938	29.66
4	A'	3050	2934	6.09
5	A'	1577	1517	9.34
6	A'	1566	1507	0.48
7	A'	1556	1497	2.96
8	A'	1471	1415	11.42
9	A'	1462	1407	91.75
10	A'	1399	1346	44.00
11	A'	1353	1301	36.28
12	A'	1158	1114	0.06
13	A'	1027	988	2.59
14	A'	995	957	23.97
15	A'	927	892	82.38
16	A'	836	804	327.72
17	A'	599	576	10.92
18	A'	359	345	0.33
19	A'	344	331	0.82
20	A'	143	138	0.13
21	A"	3130	3011	61.09
22	A"	3103	2985	0.03
23	A"	3090	2972	11.09
24	A"	1570	1511	9.94
25	A"	1358	1307	0.12
26	A"	1285	1236	0.03
27	A"	1179	1134	0.07
28	A"	932	896	1.70
29	A"	790	760	4.18
30	A"	241	232	0.00
31	A"	195	187	1.23
32	A"	98	94	1.52
33	A"	67i	65i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22988.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 22114.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
0.68434	0.04324	0.04162

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.888	2.298	0.000
C2	-1.519	0.800	0.000
C3	0.000	0.605	0.000
O4	0.221	-0.860	0.000
N5	1.721	-1.101	0.000
O6	1.942	-2.297	0.000
H7	-2.975	2.427	0.000
H8	-1.486	2.799	0.888
H9	-1.486	2.799	-0.888
H10	-1.934	0.304	-0.884
H11	-1.934	0.304	0.884
H12	0.451	1.052	0.892
H13	0.451	1.052	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5428	2.5360	3.7982	4.9575	5.9820	1.0945	1.0961	1.0961	2.1816	2.1816	2.7961	2.7961
C2	1.5428		1.5313	2.4054	3.7562	4.6444	2.1829	2.1872	2.1872	1.0951	1.0951	2.1768	2.1768
C3	2.5360	1.5313		1.4822	2.4231	3.4919	3.4882	2.7943	2.7943	2.1473	2.1473	1.0951	1.0951
O4	3.7982	2.4054	1.4822		1.5184	2.2416	4.5848	4.1343	4.1343	2.6041	2.6041	2.1230	2.1230
N5	4.9575	3.7562	2.4231	1.5184		1.2160	5.8730	5.1261	5.1261	4.0136	4.0136	2.6544	2.6544
O6	5.9820	4.6444	3.4919	2.2416	1.2160		6.8182	6.2051	6.2051	4.7506	4.7506	3.7731	3.7731
H7	1.0945	2.1829	3.4882	4.5848	5.8730	6.8182		1.7736	1.7736	2.5238	2.5238	3.7973	3.7973
H8	1.0961	2.1872	2.7943	4.1343	5.1261	6.2051	1.7736		1.7767	3.0926	2.5344	2.6076	3.1576
H9	1.0961	2.1872	2.7943	4.1343	5.1261	6.2051	1.7736	1.7767		2.5344	3.0926	3.1576	2.6076
H10	2.1816	1.0951	2.1473	2.6041	4.0136	4.7506	2.5238	3.0926	2.5344		1.7677	3.0658	2.4989
H11	2.1816	1.0951	2.1473	2.6041	4.0136	4.7506	2.5238	2.5344	3.0926	1.7677		2.4989	3.0658
H12	2.7961	2.1768	1.0951	2.1230	2.6544	3.7731	3.7973	2.6076	3.1576	3.0658	2.4989		1.7846
H13	2.7961	2.1768	1.0951	2.1230	2.6544	3.7731	3.7973	3.1576	2.6076	2.4989	3.0658	1.7846

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.165	C1	C2	H10	110.438
C1	C2	H11	110.438	C2	C1	H7	110.573
C2	C1	H8	110.822	C2	C1	H9	110.822
C2	C3	O4	105.907	C2	C3	H12	110.864
C2	C3	H13	110.864	C3	C2	H10	108.540
C3	C2	H11	108.540	C3	O4	N5	107.705
O4	C3	H12	110.014	O4	C3	H13	110.014
O4	N5	O6	109.625	H7	C1	H8	108.122
H7	C1	H9	108.122	H8	C1	H9	108.277
H10	C2	H11	107.618	H12	C3	H13	109.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.413
3	C	-0.124
4	O	-0.358
5	N	0.297
6	O	-0.250
7	H	0.202
8	H	0.192
9	H	0.192
10	H	0.211
11	H	0.211
12	H	0.202
13	H	0.202

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.959	2.455	0.000	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.803	1.128	0.000
y	1.128	-39.200	0.000
z	0.000	0.000	-34.607

Traceless
	x	y	z
x	0.100	1.128	0.000
y	1.128	-3.495	0.000
z	0.000	0.000	3.395

Polar
3z²-r²	6.789
x²-y²	2.397
xy	1.128
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.612	-2.482	0.000
y	-2.482	8.065	0.000
z	0.000	0.000	4.855

<r²> (average value of r²) Å²

<r²>	253.725
(<r²>)^1/2	15.929

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-321.846418
Energy at 298.15K	-321.855381
HF Energy	-321.846418
Nuclear repulsion energy	236.732262

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3022	23.26
2	A	3122	3004	38.15
3	A	3109	2991	21.65
4	A	3094	2976	7.88
5	A	3060	2943	24.70
6	A	3056	2940	15.70
7	A	3052	2936	16.12
8	A	1579	1519	9.96
9	A	1566	1506	9.62
10	A	1543	1484	5.76
11	A	1541	1483	1.02
12	A	1476	1420	112.73
13	A	1456	1401	14.81
14	A	1410	1357	17.40
15	A	1395	1342	31.50
16	A	1331	1281	0.59
17	A	1294	1245	4.33
18	A	1191	1146	4.50
19	A	1124	1081	6.17
20	A	1052	1012	8.18
21	A	960	923	15.91
22	A	958	922	55.05
23	A	866	833	3.45
24	A	830	798	276.80
25	A	797	767	32.13
26	A	571	549	6.61
27	A	447	430	4.82
28	A	356	342	2.79
29	A	274	264	1.56
30	A	261	251	2.50
31	A	179	172	0.48
32	A	113	109	1.58
33	A	65	63	0.15

Unscaled Zero Point Vibrational Energy (zpe) 23134.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 22255.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
0.24427	0.06628	0.05700

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	-0.956	0.189
C2	-1.809	0.451	-0.314
C3	-0.457	0.919	0.222
O4	0.545	-0.025	-0.302
N5	1.831	0.222	0.319
O6	2.657	-0.549	-0.142
H7	-3.145	-1.274	-0.207
H8	-2.231	-0.975	1.284
H9	-1.414	-1.674	-0.128
H10	-1.770	0.460	-1.409
H11	-2.569	1.181	-0.007
H12	-0.223	1.934	-0.114
H13	-0.441	0.897	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5380	2.5425	2.9169	4.1778	4.8604	1.0952	1.0967	1.0938	2.1733	2.1814	3.5007	2.7772
C2	1.5380		1.5271	2.4018	3.7016	4.5795	2.1844	2.1831	2.1695	1.0960	1.0979	2.1808	2.1752
C3	2.5425	1.5271		1.4736	2.3943	3.4622	3.4950	2.8037	2.7864	2.1434	2.1400	1.0952	1.0956
O4	2.9169	2.4018	1.4736		1.4491	2.1816	3.8971	3.3360	2.5674	2.6119	3.3528	2.1129	2.1084
N5	4.1778	3.7016	2.3943	1.4491		1.2201	5.2228	4.3439	3.7857	4.0014	4.5152	2.7088	2.5719
O6	4.8604	4.5795	3.4622	2.1816	1.2201		5.8474	5.1098	4.2241	4.7141	5.5065	3.8027	3.7170
H7	1.0952	2.1844	3.4950	3.8971	5.2228	5.8474		1.7747	1.7781	2.5182	2.5295	4.3405	3.7883
H8	1.0967	2.1831	2.8037	3.3360	4.3439	5.1098	1.7747		1.7756	3.0866	2.5356	3.8019	2.5907
H9	1.0938	2.1695	2.7864	2.5674	3.7857	4.2241	1.7781	1.7756		2.5145	3.0825	3.8005	3.1068
H10	2.1733	1.0960	2.1434	2.6119	4.0014	4.7141	2.5182	3.0866	2.5145		1.7678	2.4988	3.0646
H11	2.1814	1.0979	2.1400	3.3528	4.5152	5.5065	2.5295	2.5356	3.0825	1.7678		2.4666	2.5225
H12	3.5007	2.1808	1.0952	2.1129	2.7088	3.8027	4.3405	3.8019	3.8005	2.4988	2.4666		1.7812
H13	2.7772	2.1752	1.0956	2.1084	2.5719	3.7170	3.7883	2.5907	3.1068	3.0646	2.5225	1.7812

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.093	C1	C2	H10	110.064
C1	C2	H11	110.590	C2	C1	H7	110.989
C2	C1	H8	110.795	C2	C1	H9	109.900
C2	C3	O4	106.323	C2	C3	H12	111.466
C2	C3	H13	111.001	C3	C2	H10	108.474
C3	C2	H11	108.102	C3	O4	N5	110.011
O4	C3	H12	109.799	O4	C3	H13	109.426
O4	N5	O6	109.331	H7	C1	H8	108.127
H7	C1	H9	108.642	H8	C1	H9	108.309
H10	C2	H11	107.368	H12	C3	H13	108.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	-0.408
3	C	-0.141
4	O	-0.346
5	N	0.302
6	O	-0.249
7	H	0.193
8	H	0.187
9	H	0.201
10	H	0.209
11	H	0.194
12	H	0.210
13	H	0.203

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.998	-0.721	1.005	2.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.903	0.197	-0.889
y	0.197	-34.528	-0.807
z	-0.889	-0.807	-36.838

Traceless
	x	y	z
x	-2.220	0.197	-0.889
y	0.197	2.843	-0.807
z	-0.889	-0.807	-0.622

Polar
3z²-r²	-1.245
x²-y²	-3.375
xy	0.197
xz	-0.889
yz	-0.807

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.859	-1.320	-0.025
y	-1.320	5.993	-0.008
z	-0.025	-0.008	5.191

<r²> (average value of r²) Å²

<r²>	198.299
(<r²>)^1/2	14.082

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)