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	hartrees
Energy at 0K	-323.521832
Energy at 298.15K	-323.530702
Nuclear repulsion energy	243.171341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3018	24.55
2	A	3153	3016	14.85
3	A	3150	3014	41.64
4	A	3144	3008	0.25
5	A	3072	2939	10.26
6	A	3068	2936	11.91
7	A	3065	2932	15.83
8	A	1782	1705	244.08
9	A	1534	1467	7.66
10	A	1520	1454	6.59
11	A	1510	1445	0.43
12	A	1506	1441	0.57
13	A	1441	1379	11.09
14	A	1428	1367	18.66
15	A	1383	1323	31.80
16	A	1381	1321	4.55
17	A	1219	1166	16.83
18	A	1181	1130	27.63
19	A	1173	1122	9.37
20	A	992	949	5.89
21	A	956	914	0.00
22	A	944	903	1.29
23	A	915	876	231.91
24	A	859	822	306.95
25	A	623	596	9.19
26	A	489	468	1.84
27	A	430	412	4.16
28	A	325	311	0.82
29	A	291	278	1.06
30	A	225	215	0.86
31	A	213	204	0.04
32	A	187	179	0.33
33	A	44	42	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-0.546	-0.000	-1.364
C2	-0.808	-0.000	-0.298
H3	-2.514	-1.311	-0.487
H4	-1.775	-1.311	1.129
H5	-0.977	-2.158	-0.212
C6	-1.562	-1.273	0.055
H7	-2.514	1.311	-0.486
H8	-0.977	2.158	-0.213
H9	-1.774	1.311	1.129
C10	-1.562	1.273	0.055
O11	0.438	0.000	0.435
O12	2.553	-0.000	0.156
N13	1.534	-0.000	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0976	2.5226	3.0729	2.4835	2.1600	2.5229	2.4835	3.0729	2.1601	2.0501	3.4516	2.2755
C2	1.0976		2.1600	2.1655	2.1660	1.5209	2.1601	2.1661	2.1654	1.5209	1.4452	3.3913	2.3463
H3	2.5226	2.1600		1.7760	1.7763	1.0955	2.6222	3.8041	3.1670	2.8061	3.3588	5.2732	4.2555
H4	3.0729	2.1655	1.7760		1.7758	1.0954	3.1664	3.8034	2.6213	2.8055	2.6640	4.6255	3.8901
H5	2.4835	2.1660	1.7763	1.7758		1.0945	3.8041	4.3155	3.8034	3.4901	2.6601	4.1534	3.3186
C6	2.1600	1.5209	1.0955	1.0954	1.0945		2.8060	3.4902	2.8057	2.5451	2.4010	4.3087	3.3843
H7	2.5229	2.1601	2.6222	3.1664	3.8041	2.8060		1.7762	1.7761	1.0955	3.3587	5.2733	4.2556
H8	2.4835	2.1661	3.8041	3.8034	4.3155	3.4902	1.7762		1.7758	1.0945	2.6601	4.1535	3.3186
H9	3.0729	2.1654	3.1670	2.6213	3.8034	2.8057	1.7761	1.7758		1.0954	2.6636	4.6250	3.8898
C10	2.1601	1.5209	2.8061	2.8055	3.4901	2.5451	1.0955	1.0945	1.0954		2.4008	4.3086	3.3842
O11	2.0501	1.4452	3.3588	2.6640	2.6601	2.4010	3.3587	2.6601	2.6636	2.4008		2.1333	1.4031
O12	3.4516	3.3913	5.2732	4.6255	4.1534	4.3087	5.2733	4.1535	4.6250	4.3086	2.1333		1.1810
N13	2.2755	2.3463	4.2555	3.8901	3.3186	3.3843	4.2556	3.3186	3.8898	3.3842	1.4031	1.1810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.108	H1	C2	C10	110.113
H1	C2	O11	106.659	C2	C6	H3	110.232
C2	C6	H4	110.669	C2	C6	H5	110.770
C2	C10	H7	110.238	C2	C10	H8	110.772
C2	C10	H9	110.666	C2	O11	N13	110.913
H3	C6	H4	108.317	H3	C6	H5	108.404
H4	C6	H5	108.370	C6	C2	C10	113.581
C6	C2	O11	108.058	H7	C10	H8	108.401
H7	C10	H9	108.319	H8	C10	H9	108.366
C10	C2	O11	108.046	O11	N13	O12	110.993

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	H	0.178	-0.118
2	C	0.079	0.748
3	H	0.175	0.143
4	H	0.185	0.138
5	H	0.185	0.165
6	C	-0.512	-0.600
7	H	0.175	0.143
8	H	0.185	0.165
9	H	0.185	0.138
10	C	-0.512	-0.600
11	O	-0.351	-0.241
12	O	-0.254	-0.123
13	N	0.284	0.044

	x	y	z	Total
	-2.728	-0.000	-0.738	2.826
CHELPG
AIM
ESP	-2.639	-0.000	-0.808	2.760

<r²>	191.442
(<r²>)^1/2	13.836

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

using model chemistry: B3PW91/6-31G*

States and conformations

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