CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-318.003914
Energy at 298.15K	-318.012427
HF Energy	-317.647303
Nuclear repulsion energy	226.636845

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3101	2.23
2	A'	3412	2975	2.86
3	A'	3376	2943	2.69
4	A'	3351	2922	7.35
5	A'	1742	1519	0.78
6	A'	1721	1501	1.01
7	A'	1707	1488	2.28
8	A'	1624	1416	1.30
9	A'	1577	1375	5.76
10	A'	1464	1276	29.66
11	A'	1367	1192	26.55
12	A'	1269	1106	0.89
13	A'	1197	1044	33.43
14	A'	1165	1016	5.00
15	A'	1089	949	181.43
16	A'	1010	880	3.01
17	A'	637	556	0.74
18	A'	415	362	0.76
19	A'	362	316	0.40
20	A'	158	138	0.13
21	A"	3555	3100	3.83
22	A"	3525	3074	2.17
23	A"	3462	3019	7.45
24	A"	1734	1512	1.94
25	A"	1450	1264	0.01
26	A"	1390	1212	0.54
27	A"	1268	1105	2.17
28	A"	989	862	1.60
29	A"	822	717	1.46
30	A"	236	206	0.00
31	A"	177	155	1.20
32	A"	91	79	0.20
33	A"	54	47	0.01

Unscaled Zero Point Vibrational Energy (zpe) 25475.9 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 22212.4 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/STO-3G

A	B	C
0.65853	0.04308	0.04140

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.273	0.000
C2	-1.552	0.765	0.000
C3	0.000	0.575	0.000
O4	0.266	-0.880	0.000
N5	1.732	-1.001	0.000
O6	1.991	-2.278	0.000
H7	-3.043	2.384	0.000
H8	-1.545	2.781	0.894
H9	-1.545	2.781	-0.894
H10	-1.975	0.266	-0.892
H11	-1.975	0.266	0.892
H12	0.447	1.058	0.900
H13	0.447	1.058	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5587	2.5819	3.8508	4.9234	6.0170	1.1032	1.1035	1.1035	2.1970	2.1970	2.8297	2.8297
C2	1.5587		1.5639	2.4515	3.7289	4.6703	2.2010	2.2059	2.2059	1.1064	1.1064	2.2117	2.2117
C3	2.5819	1.5639		1.4792	2.3417	3.4792	3.5399	2.8380	2.8380	2.1893	2.1893	1.1142	1.1142
O4	3.8508	2.4515	1.4792		1.4716	2.2205	4.6476	4.1813	4.1813	2.6701	2.6701	2.1439	2.1439
N5	4.9234	3.7289	2.3417	1.4716		1.3036	5.8530	5.0837	5.0837	4.0179	4.0179	2.5881	2.5881
O6	6.0170	4.6703	3.4792	2.2205	1.3036		6.8611	6.2371	6.2371	4.7953	4.7953	3.7844	3.7844
H7	1.1032	2.2010	3.5399	4.6476	5.8530	6.8611		1.7885	1.7885	2.5348	2.5348	3.8399	3.8399
H8	1.1035	2.2059	2.8380	4.1813	5.0837	6.2371	1.7885		1.7888	3.1152	2.5518	2.6342	3.1871
H9	1.1035	2.2059	2.8380	4.1813	5.0837	6.2371	1.7885	1.7888		2.5518	3.1152	3.1871	2.6342
H10	2.1970	1.1064	2.1893	2.6701	4.0179	4.7953	2.5348	3.1152	2.5518		1.7850	3.1150	2.5479
H11	2.1970	1.1064	2.1893	2.6701	4.0179	4.7953	2.5348	2.5518	3.1152	1.7850		2.5479	3.1150
H12	2.8297	2.2117	1.1142	2.1439	2.5881	3.7844	3.8399	2.6342	3.1871	3.1150	2.5479		1.7992
H13	2.8297	2.2117	1.1142	2.1439	2.5881	3.7844	3.8399	3.1871	2.6342	2.5479	3.1150	1.7992

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	111.549	C1	C2	H10	109.886
C1	C2	H11	109.886	C2	C1	H7	110.385
C2	C1	H8	110.749	C2	C1	H9	110.749
C2	C3	O4	107.302	C2	C3	H12	110.211
C2	C3	H13	110.211	C3	C2	H10	108.939
C3	C2	H11	108.939	C3	O4	N5	105.048
O4	C3	H12	110.726	O4	C3	H13	110.726
O4	N5	O6	106.130	H7	C1	H8	108.292
H7	C1	H9	108.292	H8	C1	H9	108.286
H10	C2	H11	107.547	H12	C3	H13	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-318.003838
Energy at 298.15K	-318.012426
HF Energy	-317.647210
Nuclear repulsion energy	230.834594

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3104	2.30
2	A	3556	3100	3.19
3	A	3522	3071	1.96
4	A	3463	3019	8.21
5	A	3409	2973	2.68
6	A	3377	2944	2.68
7	A	3351	2922	7.29
8	A	1740	1517	0.72
9	A	1731	1510	1.63
10	A	1712	1493	4.14
11	A	1702	1484	0.86
12	A	1622	1414	0.28
13	A	1559	1359	4.48
14	A	1528	1332	36.14
15	A	1437	1253	0.62
16	A	1371	1195	9.98
17	A	1366	1191	12.69
18	A	1280	1116	4.87
19	A	1249	1089	2.25
20	A	1207	1052	23.68
21	A	1117	974	95.06
22	A	1083	945	97.25
23	A	1017	886	1.49
24	A	976	851	0.33
25	A	851	742	3.50
26	A	598	522	1.28
27	A	497	433	0.08
28	A	332	289	0.71
29	A	260	227	0.39
30	A	181	158	0.40
31	A	170	149	0.63
32	A	99	86	0.11
33	A	50	44	0.03

Unscaled Zero Point Vibrational Energy (zpe) 25486.1 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 22221.3 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 MP2/STO-3G

A	B	C
0.33272	0.05350	0.04897

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.264	-0.930	0.199
C2	-1.817	0.469	-0.324
C3	-0.411	0.899	0.215
O4	0.576	-0.062	-0.311
N5	1.838	0.250	0.335
O6	2.689	-0.571	-0.143
H7	-3.262	-1.191	-0.194
H8	-2.316	-0.940	1.301
H9	-1.553	-1.712	-0.120
H10	-1.791	0.470	-1.430
H11	-2.551	1.239	-0.016
H12	-0.161	1.931	-0.128
H13	-0.397	0.893	1.331

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5589	2.6038	3.0126	4.2705	4.9775	1.1039	1.1041	1.1037	2.1993	2.1981	3.5661	2.8444
C2	1.5589		1.5656	2.4506	3.7202	4.6275	2.2050	2.2079	2.2060	1.1069	1.1075	2.2178	2.2208
C3	2.6038	1.5656		1.4747	2.3442	3.4496	3.5588	2.8621	2.8692	2.1900	2.1793	1.1160	1.1155
O4	3.0126	2.4506	1.4747		1.4520	2.1800	4.0022	3.4253	2.6994	2.6715	3.3995	2.1329	2.1339
N5	4.2705	3.7202	2.3442	1.4520		1.2752	5.3262	4.4281	3.9435	4.0416	4.5132	2.6529	2.5302
O6	4.9775	4.6275	3.4496	2.1800	1.2752		5.9835	5.2226	4.3923	4.7756	5.5453	3.7923	3.7203
H7	1.1039	2.2050	3.5588	4.0022	5.3262	5.9835		1.7868	1.7887	2.5403	2.5376	4.4013	3.8569
H8	1.1041	2.2079	2.8621	3.4253	4.4281	5.2226	1.7868		1.7885	3.1185	2.5566	3.8642	2.6540
H9	1.1037	2.2060	2.8692	2.6994	3.9435	4.3923	1.7887	1.7885		2.5561	3.1164	3.8998	3.1976
H10	2.1993	1.1069	2.1900	2.6715	4.0416	4.7756	2.5403	3.1185	2.5561		1.7801	2.5473	3.1216
H11	2.1981	1.1075	2.1793	3.3995	4.5132	5.5453	2.5376	2.5566	3.1164	1.7801		2.4914	2.5640
H12	3.5661	2.2178	1.1160	2.1329	2.6529	3.7923	4.4013	3.8642	3.8998	2.5473	2.4914		1.8059
H13	2.8444	2.2208	1.1155	2.1339	2.5302	3.7203	3.8569	2.6540	3.1976	3.1216	2.5640	1.8059

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	112.888	C1	C2	H10	110.020
C1	C2	H11	109.897	C2	C1	H7	110.645
C2	C1	H8	110.860	C2	C1	H9	110.737
C2	C3	O4	107.380	C2	C3	H12	110.465
C2	C3	H13	110.727	C3	C2	H10	108.843
C3	C2	H11	107.998	C3	O4	N5	106.444
O4	C3	H12	110.060	O4	C3	H13	110.170
O4	N5	O6	105.953	H7	C1	H8	108.043
H7	C1	H9	108.246	H8	C1	H9	108.207
H10	C2	H11	107.002	H12	C3	H13	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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