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	hartrees
Energy at 0K	-323.302453
Energy at 298.15K	-323.311093
Nuclear repulsion energy	240.213843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3042	20.60
2	A	3076	3041	13.33
3	A	3070	3035	35.81
4	A	3065	3030	0.29
5	A	2988	2954	14.14
6	A	2984	2950	17.58
7	A	2979	2945	13.39
8	A	1694	1674	311.62
9	A	1464	1447	10.09
10	A	1450	1433	9.53
11	A	1440	1424	0.53
12	A	1435	1419	1.31
13	A	1372	1356	10.46
14	A	1358	1342	21.42
15	A	1318	1303	29.33
16	A	1315	1300	4.21
17	A	1165	1152	11.04
18	A	1128	1115	9.86
19	A	1118	1105	25.50
20	A	932	922	6.88
21	A	918	907	0.01
22	A	907	896	1.00
23	A	869	859	48.53
24	A	745	737	400.14
25	A	569	562	40.16
26	A	458	452	14.48
27	A	418	413	4.37
28	A	311	308	5.34
29	A	276	273	1.06
30	A	212	210	2.04
31	A	203	201	0.05
32	A	182	180	0.13
33	A	48	48	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.544	0.000	-1.368
C2	0.823	0.000	-0.297
H3	2.533	1.317	-0.507
H4	1.810	1.317	1.128
H5	0.990	2.170	-0.212
C6	1.582	1.279	0.050
H7	2.534	-1.315	-0.507
H8	0.992	-2.170	-0.213
H9	1.812	-1.316	1.128
C10	1.583	-1.279	0.050
O11	-0.429	-0.001	0.456
O12	-2.593	-0.000	0.153
N13	-1.566	0.000	-0.449

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1064	2.5362	3.0931	2.4988	2.1734	2.5362	2.4989	3.0931	2.1734	2.0676	3.4861	2.3015
C2	1.1064		2.1686	2.1773	2.1784	1.5274	2.1686	2.1784	2.1773	1.5274	1.4614	3.4451	2.3938
H3	2.5362	2.1686		1.7872	1.7875	1.1027	2.6323	3.8237	3.1822	2.8195	3.3822	5.3331	4.3057
H4	3.0931	2.1773	1.7872		1.7882	1.1026	3.1822	3.8247	2.6335	2.8199	2.6840	4.6979	3.9522
H5	2.4988	2.1784	1.7875	1.7882		1.1013	3.8237	4.3406	3.8247	3.5094	2.6789	4.2048	3.3613
C6	2.1734	1.5274	1.1027	1.1026	1.1013		2.8195	3.5094	2.8199	2.5579	2.4183	4.3673	3.4341
H7	2.5362	2.1686	2.6323	3.1822	3.8237	2.8195		1.7875	1.7872	1.1027	3.3821	5.3340	4.3067
H8	2.4989	2.1784	3.8237	3.8247	4.3406	3.5094	1.7875		1.7882	1.1013	2.6787	4.2066	3.3634
H9	3.0931	2.1773	3.1822	2.6335	3.8247	2.8199	1.7872	1.7882		1.1026	2.6839	4.6989	3.9533
C10	2.1734	1.5274	2.8195	2.8199	3.5094	2.5579	1.1027	1.1013	1.1026		2.4182	4.3683	3.4353
O11	2.0676	1.4614	3.3822	2.6840	2.6789	2.4183	3.3821	2.6787	2.6839	2.4182		2.1844	1.4531
O12	3.4861	3.4451	5.3331	4.6979	4.2048	4.3673	5.3340	4.2066	4.6989	4.3683	2.1844		1.1902
N13	2.3015	2.3938	4.3057	3.9522	3.3613	3.4341	4.3067	3.3634	3.9533	3.4353	1.4531	1.1902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.190	H1	C2	C10	110.191
H1	C2	O11	106.435	C2	C6	H3	110.032
C2	C6	H4	110.724	C2	C6	H5	110.893
C2	C10	H7	110.032	C2	C10	H8	110.893
C2	C10	H9	110.724	C2	O11	N13	110.435
H3	C6	H4	108.268	H3	C6	H5	108.386
H4	C6	H5	108.459	C6	C2	C10	113.723
C6	C2	O11	108.001	H7	C10	H8	108.386
H7	C10	H9	108.266	H8	C10	H9	108.459
C10	C2	O11	107.993	O11	N13	O12	111.066

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

using model chemistry: PBEPBE/6-31+G**

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	0.171
2	C	0.078
3	H	0.174
4	H	0.184
5	H	0.182
6	C	-0.566
7	H	0.174
8	H	0.182
9	H	0.184
10	C	-0.566
11	O	0.006
12	O	0.046
13	N	-0.252

	x	y	z	Total
	2.735	0.001	-0.820	2.855
CHELPG
AIM
ESP

	x	y	z
x	11.781	-0.000	0.091
y	-0.000	7.494	-0.000
z	0.091	-0.000	7.104

<r²>	196.421
(<r²>)^1/2	14.015

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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