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 MP2/CEP-31G*

	hartrees
Energy at 0K	-62.378308
Energy at 298.15K	-62.387044
HF Energy	-61.490777
Nuclear repulsion energy	130.111497

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3027	33.84
2	A'	3117	2959	28.07
3	A'	3099	2943	36.72
4	A'	3087	2931	28.23
5	A'	1594	1513	106.65
6	A'	1540	1462	22.76
7	A'	1534	1457	1.91
8	A'	1522	1445	1.18
9	A'	1452	1378	3.44
10	A'	1442	1369	30.51
11	A'	1343	1275	12.23
12	A'	1179	1119	6.73
13	A'	1090	1035	15.02
14	A'	1060	1007	24.31
15	A'	943	895	123.01
16	A'	866	822	523.28
17	A'	654	621	35.24
18	A'	389	369	0.05
19	A'	349	331	1.68
20	A'	153	146	0.36
21	A"	3197	3036	84.97
22	A"	3177	3016	0.17
23	A"	3166	3006	12.65
24	A"	1531	1454	9.38
25	A"	1346	1278	0.08
26	A"	1285	1220	0.24
27	A"	1198	1137	0.52
28	A"	914	868	1.52
29	A"	774	735	2.56
30	A"	237	225	0.06
31	A"	212	201	1.12
32	A"	106	100	1.83
33	A"	32	31	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23388.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22204.7 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 MP2/CEP-31G*

A	B	C
0.69447	0.04442	0.04278

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.909	2.246	0.000
C2	-1.524	0.748	0.000
C3	0.000	0.585	0.000
O4	0.271	-0.853	0.000
N5	1.683	-1.038	0.000
O6	1.956	-2.228	0.000
H7	-3.007	2.364	0.000
H8	-1.511	2.758	0.895
H9	-1.511	2.758	-0.895
H10	-1.937	0.245	-0.892
H11	-1.937	0.245	0.892
H12	0.451	1.038	0.901
H13	0.451	1.038	-0.901

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5467	2.5311	3.7898	4.8673	5.9131	1.1038	1.1051	1.1051	2.1910	2.1910	2.8009	2.8009
C2	1.5467		1.5330	2.4061	3.6711	4.5797	2.1928	2.2001	2.2001	1.1040	1.1040	2.1906	2.1906
C3	2.5311	1.5330		1.4633	2.3378	3.4263	3.4938	2.7940	2.7940	2.1593	2.1593	1.1050	1.1050
O4	3.7898	2.4061	1.4633		1.4235	2.1747	4.5932	4.1254	4.1254	2.6228	2.6228	2.1025	2.1025
N5	4.8673	3.6711	2.3378	1.4235		1.2212	5.7937	5.0409	5.0409	3.9428	3.9428	2.5765	2.5765
O6	5.9131	4.5797	3.4263	2.1747	1.2212		6.7617	6.1388	6.1388	4.6979	4.6979	3.7074	3.7074
H7	1.1038	2.1928	3.4938	4.5932	5.7937	6.7617		1.7872	1.7872	2.5356	2.5356	3.8117	3.8117
H8	1.1051	2.2001	2.7940	4.1254	5.0409	6.1388	1.7872		1.7892	3.1126	2.5490	2.6094	3.1676
H9	1.1051	2.2001	2.7940	4.1254	5.0409	6.1388	1.7872	1.7892		2.5490	3.1126	3.1676	2.6094
H10	2.1910	1.1040	2.1593	2.6228	3.9428	4.6979	2.5356	3.1126	2.5490		1.7835	3.0898	2.5164
H11	2.1910	1.1040	2.1593	2.6228	3.9428	4.6979	2.5356	2.5490	3.1126	1.7835		2.5164	3.0898
H12	2.8009	2.1906	1.1050	2.1025	2.5765	3.7074	3.8117	2.6094	3.1676	3.0898	2.5164		1.8024
H13	2.8009	2.1906	1.1050	2.1025	2.5765	3.7074	3.8117	3.1676	2.6094	2.5164	3.0898	1.8024

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	110.542	C1	C2	H10	110.384
C1	C2	H11	110.384	C2	C1	H7	110.538
C2	C1	H8	111.028	C2	C1	H9	111.028
C2	C3	O4	106.818	C2	C3	H12	111.240
C2	C3	H13	111.240	C3	C2	H10	108.851
C3	C2	H11	108.851	C3	O4	N5	108.153
O4	C3	H12	109.098	O4	C3	H13	109.098
O4	N5	O6	110.397	H7	C1	H8	108.017
H7	C1	H9	108.017	H8	C1	H9	108.093
H10	C2	H11	107.760	H12	C3	H13	109.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-62.379374
Energy at 298.15K	-62.388368
HF Energy	-61.489556
Nuclear repulsion energy	134.486791

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3033	44.83
2	A	3186	3025	47.00
3	A	3180	3020	17.25
4	A	3162	3002	9.15
5	A	3103	2946	51.92
6	A	3095	2939	16.78
7	A	3089	2932	26.93
8	A	1597	1516	130.60
9	A	1536	1458	10.30
10	A	1528	1451	8.79
11	A	1515	1438	1.55
12	A	1506	1429	3.30
13	A	1451	1377	4.80
14	A	1427	1355	13.24
15	A	1394	1323	4.63
16	A	1322	1255	4.53
17	A	1304	1238	15.54
18	A	1201	1140	15.34
19	A	1134	1076	3.88
20	A	1102	1046	30.91
21	A	1009	958	16.99
22	A	944	897	99.00
23	A	892	847	5.31
24	A	849	806	408.02
25	A	788	748	37.04
26	A	606	576	31.31
27	A	452	429	10.98
28	A	382	363	3.03
29	A	286	271	0.96
30	A	251	238	0.82
31	A	182	173	0.30
32	A	105	99	0.97
33	A	57	54	0.16

Unscaled Zero Point Vibrational Energy (zpe) 23413.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22229.0 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 MP2/CEP-31G*

A	B	C
0.23783	0.06948	0.05861

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.213	-0.931	0.186
C2	-1.779	0.465	-0.320
C3	-0.414	0.902	0.227
O4	0.569	-0.039	-0.297
N5	1.806	0.218	0.315
O6	2.626	-0.559	-0.140
H7	-3.208	-1.198	-0.213
H8	-2.272	-0.948	1.291
H9	-1.495	-1.706	-0.132
H10	-1.741	0.479	-1.424
H11	-2.514	1.231	-0.008
H12	-0.145	1.919	-0.113
H13	-0.389	0.869	1.332

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5464	2.5687	2.9608	4.1821	4.8642	1.1050	1.1065	1.1033	2.1918	2.1918	3.5337	2.8074
C2	1.5464		1.5346	2.4016	3.6496	4.5262	2.1945	2.1984	2.1968	1.1052	1.1066	2.1973	2.1965
C3	2.5687	1.5346		1.4573	2.3244	3.3922	3.5229	2.8302	2.8455	2.1598	2.1391	1.1055	1.1057
O4	2.9608	2.4016	1.4573		1.4039	2.1276	3.9516	3.3789	2.6576	2.6218	3.3467	2.0924	2.0959
N5	4.1821	3.6496	2.3244	1.4039		1.2176	5.2371	4.3526	3.8467	3.9589	4.4493	2.6240	2.5051
O6	4.8642	4.5262	3.3922	2.1276	1.2176		5.8696	5.1176	4.2774	4.6684	5.4445	3.7178	3.6462
H7	1.1050	2.1945	3.5229	3.9516	5.2371	5.8696		1.7889	1.7890	2.5361	2.5345	4.3710	3.8222
H8	1.1065	2.1984	2.8302	3.3789	4.3526	5.1176	1.7889		1.7897	3.1131	2.5492	3.8362	2.6179
H9	1.1033	2.1968	2.8455	2.6576	3.8467	4.2774	1.7890	1.7897		2.5499	3.1113	3.8679	3.1620
H10	2.1918	1.1052	2.1598	2.6218	3.9589	4.6684	2.5361	3.1131	2.5499		1.7798	2.5176	3.0943
H11	2.1918	1.1066	2.1391	3.3467	4.4493	5.4445	2.5345	2.5492	3.1113	1.7798		2.4687	2.5386
H12	3.5337	2.1973	1.1055	2.0924	2.6240	3.7178	4.3710	3.8362	3.8679	2.5176	2.4687		1.8021
H13	2.8074	2.1965	1.1057	2.0959	2.5051	3.6462	3.8222	2.6179	3.1620	3.0943	2.5386	1.8021

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	112.971	C1	C2	H10	110.393
C1	C2	H11	110.316	C2	C1	H7	110.623
C2	C1	H8	110.842	C2	C1	H9	110.901
C2	C3	O4	106.751	C2	C3	H12	111.641
C2	C3	H13	111.559	C3	C2	H10	108.716
C3	C2	H11	107.062	C3	O4	N5	108.642
O4	C3	H12	108.683	O4	C3	H13	108.942
O4	N5	O6	108.293	H7	C1	H8	107.983
H7	C1	H9	108.214	H8	C1	H9	108.168
H10	C2	H11	107.161	H12	C3	H13	109.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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