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=FULL/6-311G*

	hartrees
Energy at 0K	-322.907432
Energy at 298.15K
HF Energy	-321.809116
Nuclear repulsion energy	234.565842

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3010	24.02
2	A'	3104	2939	28.33
3	A'	3086	2923	35.18
4	A'	3082	2919	8.27
5	A'	1657	1570	124.19
6	A'	1560	1477	18.85
7	A'	1546	1464	3.76
8	A'	1533	1452	2.27
9	A'	1454	1377	12.39
10	A'	1452	1375	18.44
11	A'	1358	1286	3.90
12	A'	1187	1124	5.58
13	A'	1110	1052	34.12
14	A'	1080	1023	8.88
15	A'	949	899	97.73
16	A'	855	810	495.92
17	A'	672	636	76.40
18	A'	398	377	0.11
19	A'	358	340	3.36
20	A'	159	150	0.38
21	A"	3176	3008	60.34
22	A"	3157	2990	3.20
23	A"	3140	2974	6.06
24	A"	1545	1463	10.85
25	A"	1354	1282	0.03
26	A"	1304	1235	0.36
27	A"	1216	1152	0.93
28	A"	917	869	1.53
29	A"	776	735	2.24
30	A"	244	231	0.03
31	A"	214	203	1.02
32	A"	103	98	1.36
33	A"	47i	45i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23437.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 22198.1 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=FULL/6-311G*

A	B	C
0.72125	0.04551	0.04386

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.914	2.201	0.000
C2	-1.506	0.730	0.000
C3	0.000	0.576	0.000
O4	0.282	-0.835	0.000
N5	1.674	-1.026	0.000
O6	1.943	-2.179	0.000
H7	-3.000	2.305	0.000
H8	-1.531	2.718	0.884
H9	-1.531	2.718	-0.884
H10	-1.910	0.222	-0.880
H11	-1.910	0.222	0.880
H12	0.442	1.034	0.890
H13	0.442	1.034	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5264	2.5109	3.7467	4.8249	5.8362	1.0915	1.0929	1.0929	2.1661	2.1661	2.7761	2.7761
C2	1.5264		1.5137	2.3760	3.6319	4.5120	2.1708	2.1754	2.1754	1.0936	1.0936	2.1633	2.1633
C3	2.5109	1.5137		1.4382	2.3162	3.3711	3.4629	2.7774	2.7774	2.1325	2.1325	1.0944	1.0944
O4	3.7467	2.3760	1.4382		1.4044	2.1368	4.5420	4.0852	4.0852	2.5875	2.5875	2.0756	2.0756
N5	4.8249	3.6319	2.3162	1.4044		1.1848	5.7389	5.0063	5.0063	3.8950	3.8950	2.5589	2.5589
O6	5.8362	4.5120	3.3711	2.1368	1.1848		6.6739	6.0688	6.0688	4.6241	4.6241	3.6560	3.6560
H7	1.0915	2.1708	3.4629	4.5420	5.7389	6.6739		1.7637	1.7637	2.5103	2.5103	3.7763	3.7763
H8	1.0929	2.1754	2.7774	4.0852	5.0063	6.0688	1.7637		1.7673	3.0797	2.5250	2.5945	3.1428
H9	1.0929	2.1754	2.7774	4.0852	5.0063	6.0688	1.7637	1.7673		2.5250	3.0797	3.1428	2.5945
H10	2.1661	1.0936	2.1325	2.5875	3.8950	4.6241	2.5103	3.0797	2.5250		1.7591	3.0537	2.4888
H11	2.1661	1.0936	2.1325	2.5875	3.8950	4.6241	2.5103	2.5250	3.0797	1.7591		2.4888	3.0537
H12	2.7761	2.1633	1.0944	2.0756	2.5589	3.6560	3.7763	2.5945	3.1428	3.0537	2.4888		1.7801
H13	2.7761	2.1633	1.0944	2.0756	2.5589	3.6560	3.7763	3.1428	2.5945	2.4888	3.0537	1.7801

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	111.366	C1	C2	H10	110.453
C1	C2	H11	110.453	C2	C1	H7	110.951
C2	C1	H8	111.227	C2	C1	H9	111.227
C2	C3	O4	107.178	C2	C3	H12	111.066
C2	C3	H13	111.066	C3	C2	H10	108.682
C3	C2	H11	108.682	C3	O4	N5	109.133
O4	C3	H12	109.328	O4	C3	H13	109.328
O4	N5	O6	110.954	H7	C1	H8	107.685
H7	C1	H9	107.685	H8	C1	H9	107.902
H10	C2	H11	107.082	H12	C3	H13	108.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-322.909763
Energy at 298.15K	-322.918868
HF Energy	-321.808278
Nuclear repulsion energy	242.126017

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3017	23.70
2	A	3172	3004	32.65
3	A	3161	2994	20.29
4	A	3139	2973	11.82
5	A	3093	2930	35.78
6	A	3086	2923	14.86
7	A	3086	2922	17.63
8	A	1666	1578	147.69
9	A	1550	1468	13.82
10	A	1542	1461	9.59
11	A	1530	1449	3.23
12	A	1521	1440	3.30
13	A	1455	1378	8.27
14	A	1432	1356	12.31
15	A	1408	1334	0.89
16	A	1333	1262	4.92
17	A	1321	1251	9.52
18	A	1214	1150	11.90
19	A	1143	1083	8.73
20	A	1121	1062	33.38
21	A	1029	975	11.81
22	A	949	899	68.90
23	A	905	857	1.81
24	A	840	796	358.56
25	A	792	750	92.89
26	A	615	583	70.78
27	A	463	439	17.33
28	A	396	375	3.41
29	A	285	270	1.83
30	A	259	246	1.11
31	A	186	176	0.36
32	A	114	108	0.96
33	A	57	54	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23524.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 22279.9 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=FULL/6-311G*

A	B	C
0.25316	0.06926	0.05923

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.162	-0.928	0.182
C2	-1.757	0.458	-0.308
C3	-0.409	0.898	0.221
O4	0.561	-0.030	-0.297
N5	1.780	0.211	0.313
O6	2.570	-0.553	-0.139
H7	-3.143	-1.208	-0.206
H8	-2.212	-0.956	1.274
H9	-1.440	-1.679	-0.142
H10	-1.728	0.482	-1.402
H11	-2.493	1.205	0.008
H12	-0.149	1.906	-0.116
H13	-0.379	0.866	1.314

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5255	2.5317	2.9067	4.1045	4.7577	1.0920	1.0933	1.0904	2.1646	2.1661	3.4886	2.7709
C2	1.5255		1.5135	2.3685	3.5990	4.4471	2.1703	2.1703	2.1668	1.0941	1.0954	2.1718	2.1672
C3	2.5317	1.5135		1.4388	2.2955	3.3335	3.4780	2.7926	2.7994	2.1322	2.1175	1.0935	1.0941
O4	2.9067	2.3685	1.4388		1.3841	2.0827	3.8879	3.3192	2.5975	2.5923	3.3083	2.0694	2.0695
N5	4.1045	3.5990	2.2955	1.3841		1.1891	5.1493	4.2685	3.7610	3.9135	4.3973	2.6028	2.4680
O6	4.7577	4.4471	3.3335	2.0827	1.1891		5.7513	5.0034	4.1655	4.5980	5.3621	3.6662	3.5813
H7	1.0920	2.1703	3.4780	3.8879	5.1493	5.7513		1.7664	1.7677	2.5080	2.5088	4.3209	3.7754
H8	1.0933	2.1703	2.7926	3.3192	4.2685	5.0034	1.7664		1.7679	3.0758	2.5201	3.7916	2.5848
H9	1.0904	2.1668	2.7994	2.5975	3.7610	4.1655	1.7677	1.7679		2.5175	3.0739	3.8099	3.1183
H10	2.1646	1.0941	2.1322	2.5923	3.9135	4.5980	2.5080	3.0758	2.5175		1.7594	2.4846	3.0566
H11	2.1661	1.0954	2.1175	3.3083	4.3973	5.3621	2.5088	2.5201	3.0739	1.7594		2.4496	2.5080
H12	3.4886	2.1718	1.0935	2.0694	2.6028	3.6662	4.3209	3.7916	3.8099	2.4846	2.4496		1.7829
H13	2.7709	2.1672	1.0941	2.0695	2.4680	3.5813	3.7754	2.5848	3.1183	3.0566	2.5080	1.7829

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	112.832	C1	C2	H10	110.364
C1	C2	H11	110.403	C2	C1	H7	110.941
C2	C1	H8	110.863	C2	C1	H9	110.757
C2	C3	O4	106.666	C2	C3	H12	111.819
C2	C3	H13	111.412	C3	C2	H10	108.645
C3	C2	H11	107.427	C3	O4	N5	108.802
O4	C3	H12	108.847	O4	C3	H13	108.825
O4	N5	O6	107.832	H7	C1	H8	107.862
H7	C1	H9	108.190	H8	C1	H9	108.110
H10	C2	H11	106.951	H12	C3	H13	109.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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