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/6-31G(2df,p)

	hartrees
Energy at 0K	-322.946110
Energy at 298.15K
HF Energy	-321.771142
Nuclear repulsion energy	235.500638

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3024	14.19
2	A'	3134	2945	19.59
3	A'	3119	2931	14.33
4	A'	3110	2923	16.24
5	A'	1644	1545	109.80
6	A'	1555	1461	15.59
7	A'	1546	1453	1.50
8	A'	1532	1440	1.64
9	A'	1444	1357	5.13
10	A'	1440	1353	21.08
11	A'	1350	1269	8.25
12	A'	1188	1116	5.85
13	A'	1116	1049	32.82
14	A'	1084	1019	9.93
15	A'	955	898	127.05
16	A'	886	832	459.17
17	A'	685	644	35.81
18	A'	401	376	0.06
19	A'	358	337	1.89
20	A'	157	147	0.33
21	A"	3215	3021	29.56
22	A"	3192	3000	6.94
23	A"	3170	2979	6.85
24	A"	1547	1454	7.27
25	A"	1354	1272	0.00
26	A"	1298	1220	0.38
27	A"	1210	1137	0.45
28	A"	916	861	1.27
29	A"	777	730	2.36
30	A"	251	236	0.02
31	A"	221	208	0.91
32	A"	111	104	1.07
33	A"	41i	39i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23569.1 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 22152.6 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 MP2=FULL/6-31G(2df,p)

A	B	C
0.72187	0.04602	0.04433

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.894	2.196	0.000
C2	-1.501	0.726	0.000
C3	0.000	0.570	0.000
O4	0.276	-0.836	0.000
N5	1.658	-1.016	0.000
O6	1.934	-2.171	0.000
H7	-2.976	2.309	0.000
H8	-1.506	2.706	0.881
H9	-1.506	2.706	-0.881
H10	-1.906	0.221	-0.877
H11	-1.906	0.221	0.877
H12	0.442	1.030	0.886
H13	0.442	1.030	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5215	2.4958	3.7286	4.7885	5.8074	1.0880	1.0894	1.0894	2.1607	2.1607	2.7572	2.7572
C2	1.5215		1.5090	2.3661	3.6071	4.4937	2.1643	2.1674	2.1674	1.0901	1.0901	2.1570	2.1570
C3	2.4958	1.5090		1.4336	2.2944	3.3552	3.4470	2.7579	2.7579	2.1272	2.1272	1.0912	1.0912
O4	3.7286	2.3661	1.4336		1.3932	2.1287	4.5248	4.0623	4.0623	2.5787	2.5787	2.0721	2.0721
N5	4.7885	3.6071	2.2944	1.3932		1.1880	5.7036	4.9639	4.9639	3.8731	3.8731	2.5389	2.5389
O6	5.8074	4.4937	3.3552	2.1287	1.1880		6.6475	6.0334	6.0334	4.6088	4.6088	3.6409	3.6409
H7	1.0880	2.1643	3.4470	4.5248	5.7036	6.6475		1.7589	1.7589	2.5052	2.5052	3.7560	3.7560
H8	1.0894	2.1674	2.7579	4.0623	4.9639	6.0334	1.7589		1.7616	3.0702	2.5172	2.5705	3.1189
H9	1.0894	2.1674	2.7579	4.0623	4.9639	6.0334	1.7589	1.7616		2.5172	3.0702	3.1189	2.5705
H10	2.1607	1.0901	2.1272	2.5787	3.8731	4.6088	2.5052	3.0702	2.5172		1.7540	3.0456	2.4838
H11	2.1607	1.0901	2.1272	2.5787	3.8731	4.6088	2.5052	2.5172	3.0702	1.7540		2.4838	3.0456
H12	2.7572	2.1570	1.0912	2.0721	2.5389	3.6409	3.7560	2.5705	3.1189	3.0456	2.4838		1.7713
H13	2.7572	2.1570	1.0912	2.0721	2.5389	3.6409	3.7560	3.1189	2.5705	2.4838	3.0456	1.7713

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	110.885	C1	C2	H10	110.570
C1	C2	H11	110.570	C2	C1	H7	110.982
C2	C1	H8	111.145	C2	C1	H9	111.145
C2	C3	O4	107.016	C2	C3	H12	111.082
C2	C3	H13	111.082	C3	C2	H10	108.790
C3	C2	H11	108.790	C3	O4	N5	108.508
O4	C3	H12	109.567	O4	C3	H13	109.567
O4	N5	O6	110.863	H7	C1	H8	107.757
H7	C1	H9	107.757	H8	C1	H9	107.898
H10	C2	H11	107.132	H12	C3	H13	108.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-322.949026
Energy at 298.15K	-322.958194
HF Energy	-321.770315
Nuclear repulsion energy	244.084011

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3030	14.49
2	A	3213	3020	17.46
3	A	3190	2998	12.46
4	A	3174	2983	7.47
5	A	3122	2934	36.26
6	A	3121	2933	5.83
7	A	3117	2930	6.89
8	A	1649	1550	128.49
9	A	1550	1457	8.70
10	A	1543	1450	6.88
11	A	1520	1429	1.58
12	A	1514	1423	2.56
13	A	1446	1359	5.81
14	A	1426	1341	11.14
15	A	1403	1318	1.17
16	A	1333	1253	4.14
17	A	1316	1237	11.96
18	A	1207	1135	12.84
19	A	1141	1073	8.05
20	A	1126	1059	34.34
21	A	1030	968	10.71
22	A	953	895	91.69
23	A	909	854	3.62
24	A	863	811	366.37
25	A	798	750	26.54
26	A	633	595	36.11
27	A	464	436	9.71
28	A	397	373	4.22
29	A	296	278	0.79
30	A	264	248	0.86
31	A	190	179	0.17
32	A	110	103	0.67
33	A	67	63	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23653.4 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 22231.8 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/6-31G(2df,p)

A	B	C
0.24401	0.07328	0.06144

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.927	0.184
C2	-1.746	0.456	-0.310
C3	-0.406	0.896	0.223
O4	0.552	-0.031	-0.304
N5	1.760	0.212	0.316
O6	2.553	-0.549	-0.139
H7	-3.110	-1.219	-0.204
H8	-2.189	-0.950	1.273
H9	-1.407	-1.668	-0.134
H10	-1.713	0.477	-1.399
H11	-2.484	1.198	0.004
H12	-0.149	1.903	-0.107
H13	-0.378	0.858	1.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5203	2.5139	2.8760	4.0623	4.7160	1.0883	1.0896	1.0874	2.1590	2.1608	3.4709	2.7480
C2	1.5203		1.5074	2.3497	3.5706	4.4191	2.1625	2.1625	2.1587	1.0904	1.0914	2.1649	2.1597
C3	2.5139	1.5074		1.4336	2.2741	3.3136	3.4591	2.7725	2.7755	2.1242	2.1104	1.0903	1.0908
O4	2.8760	2.3497	1.4336		1.3797	2.0738	3.8516	3.2931	2.5589	2.5666	3.2894	2.0662	2.0660
N5	4.0623	3.5706	2.2741	1.3797		1.1898	5.1032	4.2265	3.7108	3.8827	4.3682	2.5849	2.4461
O6	4.7160	4.4191	3.3136	2.0738	1.1898		5.7034	4.9640	4.1151	4.5652	5.3332	3.6490	3.5609
H7	1.0883	2.1625	3.4591	3.8516	5.1032	5.7034		1.7615	1.7633	2.5014	2.5047	4.3041	3.7520
H8	1.0896	2.1625	2.7725	3.2931	4.2265	4.9640	1.7615		1.7624	3.0663	2.5115	3.7688	2.5591
H9	1.0874	2.1587	2.7755	2.5589	3.7108	4.1151	1.7633	1.7624		2.5097	3.0645	3.7864	3.0874
H10	2.1590	1.0904	2.1242	2.5666	3.8827	4.5652	2.5014	3.0663	2.5097		1.7555	2.4797	3.0461
H11	2.1608	1.0914	2.1104	3.2894	4.3682	5.3332	2.5047	2.5115	3.0645	1.7555		2.4418	2.5022
H12	3.4709	2.1649	1.0903	2.0662	2.5849	3.6490	4.3041	3.7688	3.7864	2.4797	2.4418		1.7772
H13	2.7480	2.1597	1.0908	2.0660	2.4461	3.5609	3.7520	2.5591	3.0874	3.0461	2.5022	1.7772

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	112.262	C1	C2	H10	110.503
C1	C2	H11	110.582	C2	C1	H7	110.909
C2	C1	H8	110.826	C2	C1	H9	110.658
C2	C3	O4	106.029	C2	C3	H12	111.893
C2	C3	H13	111.443	C3	C2	H10	108.645
C3	C2	H11	107.521	C3	O4	N5	107.856
O4	C3	H12	109.142	O4	C3	H13	109.099
O4	N5	O6	107.398	H7	C1	H8	107.954
H7	C1	H9	108.278	H8	C1	H9	108.106
H10	C2	H11	107.142	H12	C3	H13	109.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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