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	hartrees
Energy at 0K	-62.007703
Energy at 298.15K	-62.016317
HF Energy	-61.338104
Nuclear repulsion energy	131.664774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3022	45.01
2	A	3091	3017	20.63
3	A	3082	3008	60.22
4	A	3075	3001	4.80
5	A	3015	2943	11.35
6	A	2974	2903	20.64
7	A	2971	2899	22.68
8	A	1529	1492	5.53
9	A	1525	1489	12.59
10	A	1513	1477	2.47
11	A	1508	1472	0.01
12	A	1455	1420	8.56
13	A	1439	1405	13.76
14	A	1387	1354	10.80
15	A	1379	1346	0.28
16	A	1336	1304	98.03
17	A	1231	1201	22.91
18	A	1173	1145	9.91
19	A	1148	1121	13.69
20	A	962	939	0.03
21	A	947	924	0.42
22	A	928	906	35.07
23	A	852	832	21.46
24	A	744	726	628.80
25	A	552	539	25.62
26	A	454	443	12.05
27	A	405	395	7.33
28	A	308	301	5.83
29	A	269	262	0.68
30	A	209	204	2.32
31	A	201	196	0.04
32	A	167	163	0.39
33	A	28	27	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.540	-0.000	1.384
C2	0.831	0.000	0.318
H3	2.546	-1.352	0.493
H4	1.789	-1.324	-1.135
H5	0.981	-2.183	0.214
C6	1.586	-1.302	-0.052
H7	2.545	1.352	0.493
H8	0.980	2.183	0.214
H9	1.789	1.324	-1.135
C10	1.586	1.302	-0.052
O11	-0.464	-0.000	-0.475
O12	-2.716	-0.000	-0.156
N13	-1.621	0.000	0.478

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1050	2.5775	3.1076	2.5152	2.2024	2.5775	2.5152	3.1076	2.2024	2.1125	3.6018	2.3437
C2	1.1050		2.1900	2.1865	2.1901	1.5497	2.1901	2.1901	2.1865	1.5497	1.5184	3.5789	2.4580
H3	2.5775	2.1900		1.7950	1.7936	1.1041	2.7039	3.8755	3.2220	2.8739	3.4377	5.4710	4.3808
H4	3.1076	2.1865	1.7950		1.7919	1.1022	3.2219	3.8429	2.6476	2.8476	2.6949	4.7966	3.9982
H5	2.5152	2.1901	1.7936	1.7919		1.1015	3.8755	4.3651	3.8429	3.5467	2.7060	4.3087	3.4064
C6	2.2024	1.5497	1.1041	1.1022	1.1015		2.8739	3.5467	2.8476	2.6038	2.4648	4.4962	3.5022
H7	2.5775	2.1901	2.7039	3.2219	3.8755	2.8739		1.7936	1.7950	1.1041	3.4377	5.4708	4.3806
H8	2.5152	2.1901	3.8755	3.8429	4.3651	3.5467	1.7936		1.7919	1.1014	2.7061	4.3084	3.4061
H9	3.1076	2.1865	3.2220	2.6476	3.8429	2.8476	1.7950	1.7919		1.1022	2.6949	4.7963	3.9980
C10	2.2024	1.5497	2.8739	2.8476	3.5467	2.6038	1.1041	1.1014	1.1022		2.4649	4.4960	3.5020
O11	2.1125	1.5184	3.4377	2.6949	2.7060	2.4648	3.4377	2.7061	2.6949	2.4649		2.2749	1.4994
O12	3.6018	3.5789	5.4710	4.7966	4.3087	4.4962	5.4708	4.3084	4.7963	4.4960	2.2749		1.2648
N13	2.3437	2.4580	4.3808	3.9982	3.4064	3.5022	4.3806	3.4061	3.9980	3.5020	1.4994	1.2648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	111.016	H1	C2	C10	111.016
H1	C2	O11	106.197	C2	C6	H3	110.093
C2	C6	H4	109.930	C2	C6	H5	110.252
C2	C10	H7	110.095	C2	C10	H8	110.253
C2	C10	H9	109.929	C2	O11	N13	109.071
H3	C6	H4	108.896	H3	C6	H5	108.822
H4	C6	H5	108.813	C6	C2	C10	114.301
C6	C2	O11	106.903	H7	C10	H8	108.822
H7	C10	H9	108.895	H8	C10	H9	108.812
C10	C2	O11	106.906	O11	N13	O12	110.481

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

using model chemistry: MP2/CEP-121G

States and conformations

	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 CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)