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-121G

	hartrees
Energy at 0K	-61.998535
Energy at 298.15K
HF Energy	-61.332884
Nuclear repulsion energy	126.941896

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3005	45.84
2	A'	3004	2932	30.48
3	A'	2991	2920	35.94
4	A'	2966	2895	34.29
5	A'	1544	1507	8.24
6	A'	1529	1492	2.24
7	A'	1516	1480	2.06
8	A'	1454	1419	6.51
9	A'	1429	1395	1.72
10	A'	1360	1327	6.51
11	A'	1332	1300	78.46
12	A'	1150	1123	2.53
13	A'	1052	1027	2.90
14	A'	973	949	47.82
15	A'	911	889	32.92
16	A'	741	723	548.38
17	A'	585	571	80.24
18	A'	351	343	1.54
19	A'	328	320	7.00
20	A'	141	138	0.19
21	A"	3089	3015	101.59
22	A"	3065	2992	1.52
23	A"	3052	2979	7.37
24	A"	1530	1493	8.12
25	A"	1315	1283	0.03
26	A"	1269	1238	0.00
27	A"	1177	1149	1.42
28	A"	902	880	1.05
29	A"	765	746	1.32
30	A"	223	217	0.01
31	A"	188	184	2.20
32	A"	85	83	1.86
33	A"	54i	53i	0.77

Unscaled Zero Point Vibrational Energy (zpe) 22518.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 21977.9 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-121G

A	B	C
0.67550	0.04192	0.04039

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.934	2.320	0.000
C2	-1.539	0.807	0.000
C3	0.000	0.631	0.000
O4	0.254	-0.857	0.000
N5	1.738	-1.106	0.000
O6	1.966	-2.349	0.000
H7	-3.030	2.433	0.000
H8	-1.538	2.832	0.894
H9	-1.538	2.832	-0.894
H10	-1.951	0.305	-0.892
H11	-1.951	0.305	0.892
H12	0.460	1.066	0.904
H13	0.460	1.066	-0.904

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5645	2.5679	3.8579	5.0223	6.0842	1.1021	1.1041	1.1041	2.2040	2.2040	2.8498	2.8498
C2	1.5645		1.5488	2.4458	3.7941	4.7163	2.2070	2.2140	2.2140	1.1030	1.1030	2.2086	2.2086
C3	2.5679	1.5488		1.5097	2.4573	3.5706	3.5257	2.8297	2.8297	2.1697	2.1697	1.1033	1.1033
O4	3.8579	2.4458	1.5097		1.5046	2.2711	4.6490	4.1973	4.1973	2.6470	2.6470	2.1345	2.1345
N5	5.0223	3.7941	2.4573	1.5046		1.2643	5.9383	5.1996	5.1996	4.0488	4.0488	2.6773	2.6773
O6	6.0842	4.7163	3.5706	2.2711	1.2643		6.9164	6.3183	6.3183	4.8147	4.8147	3.8406	3.8406
H7	1.1021	2.2070	3.5257	4.6490	5.9383	6.9164		1.7854	1.7854	2.5476	2.5476	3.8558	3.8558
H8	1.1041	2.2140	2.8297	4.1973	5.1996	6.3183	1.7854		1.7890	3.1220	2.5606	2.6661	3.2160
H9	1.1041	2.2140	2.8297	4.1973	5.1996	6.3183	1.7854	1.7890		2.5606	3.1220	3.2160	2.6661
H10	2.2040	1.1030	2.1697	2.6470	4.0488	4.8147	2.5476	3.1220	2.5606		1.7833	3.1006	2.5276
H11	2.2040	1.1030	2.1697	2.6470	4.0488	4.8147	2.5476	2.5606	3.1220	1.7833		2.5276	3.1006
H12	2.8498	2.2086	1.1033	2.1345	2.6773	3.8406	3.8558	2.6661	3.2160	3.1006	2.5276		1.8082
H13	2.8498	2.2086	1.1033	2.1345	2.6773	3.8406	3.8558	3.2160	2.6661	2.5276	3.1006	1.8082

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	111.137	C1	C2	H10	110.228
C1	C2	H11	110.228	C2	C1	H7	110.513
C2	C1	H8	110.946	C2	C1	H9	110.946
C2	C3	O4	106.192	C2	C3	H12	111.668
C2	C3	H13	111.668	C3	C2	H10	108.642
C3	C2	H11	108.642	C3	O4	N5	109.220
O4	C3	H12	108.545	O4	C3	H13	108.545
O4	N5	O6	109.912	H7	C1	H8	108.049
H7	C1	H9	108.049	H8	C1	H9	108.225
H10	C2	H11	107.881	H12	C3	H13	110.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-62.000329
Energy at 298.15K	-62.009070
HF Energy	-61.332031
Nuclear repulsion energy	131.111969

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3015	37.20
2	A	3085	3011	44.68
3	A	3071	2997	55.13
4	A	3044	2971	12.38
5	A	2997	2925	36.19
6	A	2978	2906	21.70
7	A	2968	2897	38.16
8	A	1536	1499	8.51
9	A	1526	1489	9.75
10	A	1510	1474	2.35
11	A	1505	1469	1.86
12	A	1451	1416	5.82
13	A	1409	1375	3.01
14	A	1402	1368	0.85
15	A	1350	1318	70.65
16	A	1295	1264	0.27
17	A	1270	1240	11.92
18	A	1189	1160	18.56
19	A	1115	1089	3.61
20	A	1072	1046	12.91
21	A	937	915	53.03
22	A	923	901	17.57
23	A	862	841	4.03
24	A	788	769	35.57
25	A	727	710	448.05
26	A	548	535	58.90
27	A	426	416	27.93
28	A	340	331	1.90
29	A	263	256	3.68
30	A	224	219	1.44
31	A	162	158	0.56
32	A	96	94	1.46
33	A	48	47	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22601.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 22059.2 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-121G

A	B	C
0.23528	0.06388	0.05479

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.262	-0.956	0.185
C2	-1.833	0.453	-0.327
C3	-0.466	0.925	0.229
O4	0.572	-0.016	-0.283
N5	1.870	0.216	0.311
O6	2.734	-0.563	-0.144
H7	-3.247	-1.239	-0.219
H8	-2.335	-0.971	1.287
H9	-1.535	-1.723	-0.120
H10	-1.787	0.462	-1.429
H11	-2.583	1.209	-0.028
H12	-0.219	1.944	-0.111
H13	-0.453	0.904	1.332

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5600	2.6015	3.0224	4.2970	5.0222	1.1016	1.1038	1.1001	2.2008	2.1990	3.5599	2.8371
C2	1.5600		1.5495	2.4506	3.7650	4.6822	2.2083	2.2095	2.2061	1.1033	1.1050	2.2074	2.2046
C3	2.6015	1.5495		1.4915	2.4423	3.5484	3.5525	2.8640	2.8765	2.1699	2.1510	1.1022	1.1033
O4	3.0224	2.4506	1.4915		1.4465	2.2345	4.0105	3.4382	2.7159	2.6651	3.3931	2.1200	2.1226
N5	4.2970	3.7650	2.4423	1.4465		1.2493	5.3462	4.4761	3.9414	4.0569	4.5742	2.7435	2.6288
O6	5.0222	4.6822	3.5484	2.2345	1.2493		6.0193	5.2820	4.4231	4.8098	5.6049	3.8734	3.8061
H7	1.1016	2.2083	3.5525	4.0105	5.3462	6.0193		1.7810	1.7820	2.5479	2.5439	4.3946	3.8480
H8	1.1038	2.2095	2.8640	3.4382	4.4761	5.2820	1.7810		1.7847	3.1188	2.5574	3.8630	2.6562
H9	1.1001	2.2061	2.8765	2.7159	3.9414	4.4231	1.7820	1.7847		2.5590	3.1144	3.8952	3.1903
H10	2.2008	1.1033	2.1699	2.6651	4.0569	4.8098	2.5479	3.1188	2.5590		1.7756	2.5275	3.0982
H11	2.1990	1.1050	2.1510	3.3931	4.5742	5.6049	2.5439	2.5574	3.1144	1.7756		2.4765	2.5455
H12	3.5599	2.2074	1.1022	2.1200	2.7435	3.8734	4.3946	3.8630	3.8952	2.5275	2.4765		1.7947
H13	2.8371	2.2046	1.1033	2.1226	2.6288	3.8061	3.8480	2.6562	3.1903	3.0982	2.5455	1.7947

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	113.574	C1	C2	H10	110.274
C1	C2	H11	110.036	C2	C1	H7	110.959
C2	C1	H8	110.926	C2	C1	H9	110.879
C2	C3	O4	107.373	C2	C3	H12	111.591
C2	C3	H13	111.302	C3	C2	H10	108.596
C3	C2	H11	107.066	C3	O4	N5	112.458
O4	C3	H12	108.714	O4	C3	H13	108.858
O4	N5	O6	111.762	H7	C1	H8	107.723
H7	C1	H9	108.076	H8	C1	H9	108.151
H10	C2	H11	107.040	H12	C3	H13	108.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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