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 BLYP/6-31G

	hartrees
Energy at 0K	-323.446232
Energy at 298.15K
HF Energy	-323.446232
Nuclear repulsion energy	225.360401

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3024	38.45
2	A'	2981	2958	43.90
3	A'	2970	2947	27.85
4	A'	2967	2944	10.57
5	A'	1553	1541	220.63
6	A'	1521	1509	13.20
7	A'	1506	1495	0.67
8	A'	1499	1488	18.94
9	A'	1425	1414	4.21
10	A'	1369	1359	19.22
11	A'	1322	1311	25.84
12	A'	1125	1116	0.28
13	A'	1016	1008	1.10
14	A'	923	916	19.94
15	A'	904	897	30.49
16	A'	714	708	259.10
17	A'	541	537	47.85
18	A'	333	331	0.18
19	A'	317	314	5.57
20	A'	139	138	0.13
21	A"	3045	3022	97.63
22	A"	3025	3002	1.92
23	A"	3004	2982	1.87
24	A"	1510	1499	7.81
25	A"	1305	1295	0.04
26	A"	1243	1233	0.03
27	A"	1147	1139	0.22
28	A"	898	891	1.36
29	A"	768	762	3.31
30	A"	231	229	0.00
31	A"	198	196	1.62
32	A"	93	92	1.41
33	A"	80i	79i	0.43

Unscaled Zero Point Vibrational Energy (zpe) 22277.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 22108.6 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 BLYP/6-31G

A	B	C
0.67750	0.04169	0.04017

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.847	2.387	0.000
C2	-1.517	0.871	0.000
C3	0.000	0.615	0.000
O4	0.189	-0.868	0.000
N5	1.734	-1.190	0.000
O6	1.912	-2.392	0.000
H7	-2.938	2.546	0.000
H8	-1.433	2.889	0.893
H9	-1.433	2.889	-0.893
H10	-1.961	0.385	-0.887
H11	-1.961	0.385	0.887
H12	0.482	1.039	0.898
H13	0.482	1.039	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5506	2.5592	3.8389	5.0605	6.0791	1.1025	1.1044	1.1044	2.1919	2.1919	2.8360	2.8360
C2	1.5506		1.5384	2.4365	3.8490	4.7330	2.1961	2.2074	2.2074	1.1044	1.1044	2.1972	2.1972
C3	2.5592	1.5384		1.4946	2.5024	3.5626	3.5156	2.8323	2.8323	2.1640	2.1640	1.1037	1.1037
O4	3.8389	2.4365	1.4946		1.5775	2.2995	4.6296	4.1882	4.1882	2.6418	2.6418	2.1278	2.1278
N5	5.0605	3.8490	2.5024	1.5775		1.2149	5.9814	5.2402	5.2402	4.1128	4.1128	2.7095	2.7095
O6	6.0791	4.7330	3.5626	2.2995	1.2149		6.9206	6.3140	6.3140	4.8468	4.8468	3.8236	3.8236
H7	1.1025	2.1961	3.5156	4.6296	5.9814	6.9206		1.7825	1.7825	2.5317	2.5317	3.8429	3.8429
H8	1.1044	2.2074	2.8323	4.1882	5.2402	6.3140	1.7825		1.7852	3.1163	2.5582	2.6623	3.2084
H9	1.1044	2.2074	2.8323	4.1882	5.2402	6.3140	1.7825	1.7852		2.5582	3.1163	3.2084	2.6623
H10	2.1919	1.1044	2.1640	2.6418	4.1128	4.8468	2.5317	3.1163	2.5582		1.7737	3.0946	2.5281
H11	2.1919	1.1044	2.1640	2.6418	4.1128	4.8468	2.5317	2.5582	3.1163	1.7737		2.5281	3.0946
H12	2.8360	2.1972	1.1037	2.1278	2.7095	3.8236	3.8429	2.6623	3.2084	3.0946	2.5281		1.7958
H13	2.8360	2.1972	1.1037	2.1278	2.7095	3.8236	3.8429	3.2084	2.6623	2.5281	3.0946	1.7958

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	111.893	C1	C2	H10	110.158
C1	C2	H11	110.158	C2	C1	H7	110.599
C2	C1	H8	111.382	C2	C1	H9	111.382
C2	C3	O4	106.888	C2	C3	H12	111.471
C2	C3	H13	111.471	C3	C2	H10	108.826
C3	C2	H11	108.826	C3	O4	N5	109.055
O4	C3	H12	109.027	O4	C3	H13	109.027
O4	N5	O6	110.198	H7	C1	H8	107.735
H7	C1	H9	107.735	H8	C1	H9	107.844
H10	C2	H11	106.833	H12	C3	H13	108.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.213
3	C	-0.009
4	O	-0.363
5	N	0.229
6	O	-0.189
7	H	0.131
8	H	0.125
9	H	0.125
10	H	0.134
11	H	0.134
12	H	0.136
13	H	0.136

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

	x	y	z	Total
	-0.938	2.561	0.000	2.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.011	0.840	0.000
y	0.840	-39.609	0.000
z	0.000	0.000	-35.048

Traceless
	x	y	z
x	0.318	0.840	0.000
y	0.840	-3.579	0.000
z	0.000	0.000	3.261

Polar
3z²-r²	6.522
x²-y²	2.598
xy	0.840
xz	0.000
yz	0.000

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

	x	y	z
x	8.555	-2.912	0.000
y	-2.912	9.208	0.000
z	0.000	0.000	5.309

<r²> (average value of r²) Å²

<r²>	262.060
(<r²>)^1/2	16.188

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-323.448797
Energy at 298.15K	-323.457466
HF Energy	-323.448797
Nuclear repulsion energy	232.196981

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3032	35.55
2	A	3041	3018	52.44
3	A	3025	3002	28.35
4	A	2999	2976	15.57
5	A	2971	2948	15.18
6	A	2967	2945	46.12
7	A	2955	2933	19.87
8	A	1562	1550	254.47
9	A	1515	1504	7.31
10	A	1507	1495	6.16
11	A	1490	1479	2.57
12	A	1483	1472	4.45
13	A	1419	1408	4.35
14	A	1372	1361	18.21
15	A	1356	1345	16.80
16	A	1285	1276	0.46
17	A	1250	1241	3.61
18	A	1156	1147	1.28
19	A	1093	1085	3.04
20	A	1038	1030	3.23
21	A	922	915	14.12
22	A	900	893	24.29
23	A	842	835	3.70
24	A	782	776	24.59
25	A	701	695	199.54
26	A	513	509	21.81
27	A	402	399	22.82
28	A	335	332	0.50
29	A	263	261	2.30
30	A	230	228	1.75
31	A	177	176	0.51
32	A	103	103	1.38
33	A	61	61	0.26

Unscaled Zero Point Vibrational Energy (zpe) 22384.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 22214.7 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 BLYP/6-31G

A	B	C
0.24174	0.06169	0.05355

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.267	-0.943	0.183
C2	-1.826	0.454	-0.319
C3	-0.460	0.912	0.226
O4	0.575	-0.021	-0.287
N5	1.875	0.209	0.312
O6	2.718	-0.556	-0.143
H7	-3.256	-1.214	-0.222
H8	-2.339	-0.966	1.285
H9	-1.549	-1.717	-0.126
H10	-1.789	0.467	-1.422
H11	-2.570	1.216	-0.019
H12	-0.211	1.931	-0.111
H13	-0.439	0.893	1.329

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5486	2.5893	3.0249	4.3017	5.0106	1.1023	1.1041	1.1010	2.1896	2.1888	3.5459	2.8331
C2	1.5486		1.5396	2.4479	3.7627	4.6581	2.1992	2.2027	2.1979	1.1044	1.1059	2.1981	2.1979
C3	2.5893	1.5396		1.4852	2.4406	3.5201	3.5400	2.8593	2.8671	2.1631	2.1456	1.1027	1.1031
O4	3.0249	2.4479	1.4852		1.4500	2.2131	4.0128	3.4433	2.7230	2.6673	3.3903	2.1123	2.1157
N5	4.3017	3.7627	2.4406	1.4500		1.2256	5.3515	4.4820	3.9534	4.0620	4.5700	2.7385	2.6187
O6	5.0106	4.6581	3.5201	2.2131	1.2256		6.0101	5.2703	4.4218	4.7951	5.5782	3.8430	3.7723
H7	1.1023	2.1992	3.5400	4.0128	5.3515	6.0101		1.7812	1.7823	2.5335	2.5324	4.3787	3.8446
H8	1.1041	2.2027	2.8593	3.4433	4.4820	5.2703	1.7812		1.7831	3.1122	2.5522	3.8563	2.6590
H9	1.1010	2.1979	2.8671	2.7230	3.9534	4.4218	1.7823	1.7831		2.5516	3.1076	3.8863	3.1883
H10	2.1896	1.1044	2.1631	2.6673	4.0620	4.7951	2.5335	3.1122	2.5516		1.7718	2.5201	3.0939
H11	2.1888	1.1059	2.1456	3.3903	4.5700	5.5782	2.5324	2.5522	3.1076	1.7718		2.4668	2.5424
H12	3.5459	2.1981	1.1027	2.1123	2.7385	3.8430	4.3787	3.8563	3.8863	2.5201	2.4668		1.7897
H13	2.8331	2.1979	1.1031	2.1157	2.6187	3.7723	3.8446	2.6590	3.1883	3.0939	2.5424	1.7897

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	113.952	C1	C2	H10	110.121
C1	C2	H11	109.966	C2	C1	H7	110.995
C2	C1	H8	111.161	C2	C1	H9	110.968
C2	C3	O4	108.041	C2	C3	H12	111.518
C2	C3	H13	111.476	C3	C2	H10	108.673
C3	C2	H11	107.259	C3	O4	N5	112.500
O4	C3	H12	108.516	O4	C3	H13	108.756
O4	N5	O6	111.339	H7	C1	H8	107.665
H7	C1	H9	107.985	H8	C1	H9	107.920
H10	C2	H11	106.572	H12	C3	H13	108.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.206
3	C	-0.028
4	O	-0.345
5	N	0.226
6	O	-0.186
7	H	0.124
8	H	0.120
9	H	0.136
10	H	0.133
11	H	0.118
12	H	0.140
13	H	0.136

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

	x	y	z	Total
	2.164	-0.611	1.019	2.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.090	0.071	-0.989
y	0.071	-34.970	-0.972
z	-0.989	-0.972	-37.309

Traceless
	x	y	z
x	-1.951	0.071	-0.989
y	0.071	2.729	-0.972
z	-0.989	-0.972	-0.779

Polar
3z²-r²	-1.557
x²-y²	-3.120
xy	0.071
xz	-0.989
yz	-0.972

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

	x	y	z
x	10.240	-1.585	-0.027
y	-1.585	6.619	0.033
z	-0.027	0.033	5.802

<r²> (average value of r²) Å²

<r²>	209.293
(<r²>)^1/2	14.467

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

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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