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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-322.897598
Energy at 298.15K
HF Energy	-321.770419
Nuclear repulsion energy	234.869913

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3029	14.50
2	A'	3124	2950	19.88
3	A'	3108	2936	14.60
4	A'	3100	2928	15.97
5	A'	1639	1548	109.89
6	A'	1547	1461	16.03
7	A'	1536	1450	1.38
8	A'	1521	1437	1.47
9	A'	1435	1356	7.43
10	A'	1429	1350	17.51
11	A'	1341	1266	8.50
12	A'	1178	1113	5.95
13	A'	1104	1043	31.87
14	A'	1073	1013	8.11
15	A'	945	893	128.43
16	A'	874	826	459.08
17	A'	679	641	40.29
18	A'	397	375	0.02
19	A'	354	334	1.99
20	A'	155	147	0.31
21	A"	3203	3025	31.31
22	A"	3181	3004	6.39
23	A"	3159	2984	6.60
24	A"	1533	1448	7.05
25	A"	1334	1260	0.00
26	A"	1284	1213	0.33
27	A"	1203	1136	0.54
28	A"	905	855	1.19
29	A"	770	728	2.28
30	A"	243	230	0.03
31	A"	217	205	0.87
32	A"	106	100	1.10
33	A"	48i	45i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23417.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 22118.1 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 MP2/6-31G(2df,p)

A	B	C
0.71863	0.04574	0.04407

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.914	2.192	0.000
C2	-1.507	0.721	0.000
C3	0.000	0.574	0.000
O4	0.282	-0.836	0.000
N5	1.669	-1.012	0.000
O6	1.947	-2.168	0.000
H7	-2.999	2.296	0.000
H8	-1.530	2.707	0.882
H9	-1.530	2.707	-0.882
H10	-1.910	0.212	-0.879
H11	-1.910	0.212	0.879
H12	0.442	1.034	0.888
H13	0.442	1.034	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5266	2.5066	3.7412	4.8066	5.8245	1.0900	1.0916	1.0916	2.1663	2.1663	2.7710	2.7710
C2	1.5266		1.5141	2.3721	3.6178	4.5034	2.1695	2.1736	2.1736	1.0923	1.0923	2.1641	2.1641
C3	2.5066	1.5141		1.4380	2.3020	3.3632	3.4584	2.7695	2.7695	2.1331	2.1331	1.0933	1.0933
O4	3.7412	2.3721	1.4380		1.3975	2.1322	4.5364	4.0766	4.0766	2.5840	2.5840	2.0767	2.0767
N5	4.8066	3.6178	2.3020	1.3975		1.1895	5.7211	4.9841	4.9841	3.8829	3.8829	2.5458	2.5458
O6	5.8245	4.5034	3.3632	2.1322	1.1895		6.6631	6.0530	6.0530	4.6170	4.6170	3.6485	3.6485
H7	1.0900	2.1695	3.4584	4.5364	5.7211	6.6631		1.7627	1.7627	2.5100	2.5100	3.7708	3.7708
H8	1.0916	2.1736	2.7695	4.0766	4.9841	6.0530	1.7627		1.7648	3.0775	2.5239	2.5855	3.1335
H9	1.0916	2.1736	2.7695	4.0766	4.9841	6.0530	1.7627	1.7648		2.5239	3.0775	3.1335	2.5855
H10	2.1663	1.0923	2.1331	2.5840	3.8829	4.6170	2.5100	3.0775	2.5239		1.7570	3.0538	2.4912
H11	2.1663	1.0923	2.1331	2.5840	3.8829	4.6170	2.5100	2.5239	3.0775	1.7570		2.4912	3.0538
H12	2.7710	2.1641	1.0933	2.0767	2.5458	3.6485	3.7708	2.5855	3.1335	3.0538	2.4912		1.7756
H13	2.7710	2.1641	1.0933	2.0767	2.5458	3.6485	3.7708	3.1335	2.5855	2.4912	3.0538	1.7756

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	111.046	C1	C2	H10	110.526
C1	C2	H11	110.526	C2	C1	H7	110.922
C2	C1	H8	111.149	C2	C1	H9	111.149
C2	C3	O4	106.907	C2	C3	H12	111.168
C2	C3	H13	111.168	C3	C2	H10	108.775
C3	C2	H11	108.775	C3	O4	N5	108.545
O4	C3	H12	109.494	O4	C3	H13	109.494
O4	N5	O6	110.763	H7	C1	H8	107.797
H7	C1	H9	107.797	H8	C1	H9	107.873
H10	C2	H11	107.084	H12	C3	H13	108.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-322.900271
Energy at 298.15K	-322.909386
HF Energy	-321.769740
Nuclear repulsion energy	242.969970

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3034	14.62
2	A	3202	3024	18.65
3	A	3179	3003	13.22
4	A	3164	2988	7.74
5	A	3112	2939	35.52
6	A	3110	2937	5.55
7	A	3107	2935	8.34
8	A	1645	1554	130.18
9	A	1538	1453	8.20
10	A	1530	1445	6.79
11	A	1513	1429	1.52
12	A	1504	1420	2.18
13	A	1437	1358	6.24
14	A	1417	1338	11.30
15	A	1393	1316	0.95
16	A	1320	1246	4.42
17	A	1306	1233	10.65
18	A	1201	1135	12.47
19	A	1133	1070	9.02
20	A	1114	1052	31.40
21	A	1021	964	9.58
22	A	943	891	90.83
23	A	900	850	1.66
24	A	853	805	379.17
25	A	790	746	29.53
26	A	626	591	42.01
27	A	459	433	9.74
28	A	395	373	4.22
29	A	290	274	0.89
30	A	260	245	0.93
31	A	189	178	0.20
32	A	111	105	0.73
33	A	62	58	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23516.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 22211.1 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 MP2/6-31G(2df,p)

A	B	C
0.24774	0.07128	0.06035

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.147	-0.930	0.184
C2	-1.752	0.458	-0.309
C3	-0.406	0.900	0.222
O4	0.556	-0.030	-0.303
N5	1.768	0.212	0.316
O6	2.559	-0.553	-0.140
H7	-3.124	-1.219	-0.205
H8	-2.199	-0.955	1.275
H9	-1.418	-1.674	-0.136
H10	-1.722	0.480	-1.401
H11	-2.489	1.202	0.006
H12	-0.148	1.908	-0.110
H13	-0.375	0.864	1.314

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5256	2.5261	2.8903	4.0799	4.7324	1.0905	1.0919	1.0897	2.1644	2.1672	3.4842	2.7634
C2	1.5256		1.5132	2.3594	3.5837	4.4318	2.1690	2.1693	2.1656	1.0928	1.0936	2.1717	2.1672
C3	2.5261	1.5132		1.4373	2.2820	3.3217	3.4723	2.7861	2.7890	2.1314	2.1165	1.0925	1.0931
O4	2.8903	2.3594	1.4373		1.3822	2.0768	3.8683	3.3066	2.5746	2.5798	3.2998	2.0709	2.0694
N5	4.0799	3.5837	2.2820	1.3822		1.1913	5.1230	4.2442	3.7298	3.8987	4.3820	2.5938	2.4522
O6	4.7324	4.4318	3.3217	2.0768	1.1913		5.7223	4.9800	4.1324	4.5812	5.3471	3.6585	3.5683
H7	1.0905	2.1690	3.4723	3.8683	5.1230	5.7223		1.7649	1.7668	2.5067	2.5115	4.3178	3.7686
H8	1.0919	2.1693	2.7861	3.3066	4.2442	4.9800	1.7649		1.7656	3.0739	2.5196	3.7843	2.5763
H9	1.0897	2.1656	2.7890	2.5746	3.7298	4.1324	1.7668	1.7656		2.5170	3.0728	3.8010	3.1042
H10	2.1644	1.0928	2.1314	2.5798	3.8987	4.5812	2.5067	3.0739	2.5170		1.7579	2.4869	3.0554
H11	2.1672	1.0936	2.1165	3.2998	4.3820	5.3471	2.5115	2.5196	3.0728	1.7579		2.4486	2.5094
H12	3.4842	2.1717	1.0925	2.0709	2.5938	3.6585	4.3178	3.7843	3.8010	2.4869	2.4486		1.7802
H13	2.7634	2.1672	1.0931	2.0694	2.4522	3.5683	3.7686	2.5763	3.1042	3.0554	2.5094	1.7802

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	112.462	C1	C2	H10	110.413
C1	C2	H11	110.582	C2	C1	H7	110.917
C2	C1	H8	110.853	C2	C1	H9	110.690
C2	C3	O4	106.168	C2	C3	H12	111.896
C2	C3	H13	111.497	C3	C2	H10	108.680
C3	C2	H11	107.475	C3	O4	N5	108.049
O4	C3	H12	109.136	O4	C3	H13	108.976
O4	N5	O6	107.377	H7	C1	H8	107.938
H7	C1	H9	108.271	H8	C1	H9	108.060
H10	C2	H11	107.031	H12	C3	H13	109.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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