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	hartrees
Energy at 0K	-323.408298
Energy at 298.15K	-323.417043
Nuclear repulsion energy	239.244205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3031	26.81
2	A	3161	3027	14.03
3	A	3156	3022	37.05
4	A	3150	3017	3.02
5	A	3074	2944	8.53
6	A	3066	2937	13.93
7	A	3063	2933	16.51
8	A	1648	1578	232.81
9	A	1549	1483	11.13
10	A	1536	1471	9.96
11	A	1529	1464	1.09
12	A	1522	1458	2.01
13	A	1463	1401	9.48
14	A	1447	1385	17.25
15	A	1399	1340	8.94
16	A	1381	1323	37.78
17	A	1236	1184	16.27
18	A	1190	1139	12.37
19	A	1170	1121	35.26
20	A	981	940	0.21
21	A	969	928	1.72
22	A	949	909	18.54
23	A	891	853	21.64
24	A	769	736	422.57
25	A	576	552	15.68
26	A	474	454	6.63
27	A	420	403	6.16
28	A	321	308	1.84
29	A	275	264	1.09
30	A	210	202	1.36
31	A	205	197	0.06
32	A	178	170	0.51
33	A	44	42	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.558	0.000	-1.365
C2	0.841	0.000	-0.304
H3	2.539	1.322	-0.493
H4	1.801	1.311	1.124
H5	0.998	2.159	-0.213
C6	1.589	1.277	0.050
H7	2.540	-1.321	-0.493
H8	0.999	-2.159	-0.213
H9	1.802	-1.311	1.124
C10	1.590	-1.277	0.050
O11	-0.424	-0.001	0.462
O12	-2.614	-0.000	0.155
N13	-1.579	0.000	-0.454

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0978	2.5362	3.0754	2.4868	2.1673	2.5361	2.4868	3.0754	2.1673	2.0740	3.5173	2.3232
C2	1.0978		2.1600	2.1633	2.1670	1.5218	2.1599	2.1670	2.1633	1.5218	1.4793	3.4855	2.4252
H3	2.5362	2.1600		1.7771	1.7765	1.0956	2.6423	3.8167	3.1757	2.8194	3.3826	5.3592	4.3254
H4	3.0754	2.1633	1.7771		1.7753	1.0947	3.1757	3.8045	2.6217	2.8097	2.6669	4.7065	3.9544
H5	2.4868	2.1670	1.7765	1.7753		1.0940	3.8167	4.3188	3.8045	3.4967	2.6727	4.2241	3.3708
C6	2.1673	1.5218	1.0956	1.0947	1.0940		2.8194	3.4967	2.8097	2.5540	2.4196	4.3938	3.4529
H7	2.5361	2.1599	2.6423	3.1757	3.8167	2.8194		1.7765	1.7771	1.0956	3.3825	5.3597	4.3260
H8	2.4868	2.1670	3.8167	3.8045	4.3188	3.4967	1.7765		1.7753	1.0940	2.6725	4.2253	3.3720
H9	3.0754	2.1633	3.1757	2.6217	3.8045	2.8097	1.7771	1.7753		1.0947	2.6668	4.7072	3.9550
C10	2.1673	1.5218	2.8194	2.8097	3.4967	2.5540	1.0956	1.0940	1.0947		2.4195	4.3944	3.4536
O11	2.0740	1.4793	3.3826	2.6669	2.6727	2.4196	3.3825	2.6725	2.6668	2.4195		2.2109	1.4741
O12	3.5173	3.4855	5.3592	4.7065	4.2241	4.3938	5.3597	4.2253	4.7072	4.3944	2.2109		1.2007
N13	2.3232	2.4252	4.3254	3.9544	3.3708	3.4529	4.3260	3.3720	3.9550	3.4536	1.4741	1.2007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.604	H1	C2	C10	110.605
H1	C2	O11	106.235	C2	C6	H3	110.156
C2	C6	H4	110.476	C2	C6	H5	110.816
C2	C10	H7	110.154	C2	C10	H8	110.816
C2	C10	H9	110.475	C2	O11	N13	110.397
H3	C6	H4	108.457	H3	C6	H5	108.453
H4	C6	H5	108.415	C6	C2	C10	114.097
C6	C2	O11	107.451	H7	C10	H8	108.453
H7	C10	H9	108.457	H8	C10	H9	108.415
C10	C2	O11	107.443	O11	N13	O12	111.083

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
1	H	0.186
2	C	0.034
3	H	0.166
4	H	0.182
5	H	0.178
6	C	-0.461
7	H	0.166
8	H	0.178
9	H	0.182
10	C	-0.461
11	O	-0.392
12	O	-0.241
13	N	0.283

	x	y	z	Total
	2.934	0.001	-1.051	3.117
CHELPG
AIM
ESP

<r²>	197.524
(<r²>)^1/2	14.054

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)