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	hartrees
Energy at 0K	-323.277531
Energy at 298.15K	-323.286193
Nuclear repulsion energy	240.230573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3037	22.12
2	A	3079	3035	14.98
3	A	3074	3030	40.42
4	A	3068	3024	0.18
5	A	2995	2952	13.59
6	A	2992	2949	15.33
7	A	2975	2933	13.94
8	A	1718	1693	272.52
9	A	1490	1469	7.09
10	A	1476	1455	7.04
11	A	1467	1446	0.32
12	A	1462	1441	0.64
13	A	1393	1373	6.06
14	A	1378	1359	16.45
15	A	1336	1317	6.37
16	A	1331	1312	30.07
17	A	1179	1162	10.71
18	A	1138	1121	8.96
19	A	1134	1118	30.33
20	A	943	930	5.83
21	A	927	914	0.01
22	A	916	902	1.16
23	A	876	864	58.13
24	A	765	754	331.66
25	A	564	556	37.53
26	A	460	453	11.54
27	A	419	413	4.05
28	A	311	306	3.52
29	A	276	272	1.07
30	A	213	210	1.62
31	A	206	203	0.04
32	A	186	183	0.13
33	A	55	55	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.534	0.000	-1.365
C2	0.817	-0.000	-0.294
H3	2.530	1.318	-0.515
H4	1.815	1.317	1.124
H5	0.986	2.170	-0.211
C6	1.581	1.279	0.047
H7	2.530	-1.318	-0.515
H8	0.986	-2.170	-0.211
H9	1.815	-1.316	1.124
C10	1.581	-1.278	0.047
O11	-0.423	-0.000	0.465
O12	-2.590	-0.000	0.152
N13	-1.566	0.000	-0.452

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1073	2.5385	3.0937	2.4985	2.1734	2.5386	2.4985	3.0937	2.1734	2.0648	3.4728	2.2897
C2	1.1073		2.1728	2.1777	2.1779	1.5281	2.1728	2.1778	2.1777	1.5280	1.4537	3.4359	2.3880
H3	2.5385	2.1728		1.7884	1.7892	1.1035	2.6357	3.8260	3.1841	2.8208	3.3790	5.3288	4.3033
H4	3.0937	2.1777	1.7884		1.7885	1.1033	3.1841	3.8242	2.6331	2.8196	2.6790	4.6991	3.9559
H5	2.4985	2.1779	1.7892	1.7885		1.1022	3.8260	4.3393	3.8242	3.5086	2.6741	4.1985	3.3583
C6	2.1734	1.5281	1.1035	1.1033	1.1022		2.8208	3.5086	2.8196	2.5569	2.4136	4.3638	3.4332
H7	2.5386	2.1728	2.6357	3.1841	3.8260	2.8208		1.7892	1.7884	1.1035	3.3790	5.3290	4.3035
H8	2.4985	2.1778	3.8260	3.8242	4.3393	3.5086	1.7892		1.7885	1.1022	2.6740	4.1988	3.3586
H9	3.0937	2.1777	3.1841	2.6331	3.8242	2.8196	1.7884	1.7885		1.1033	2.6790	4.6993	3.9561
C10	2.1734	1.5280	2.8208	2.8196	3.5086	2.5569	1.1035	1.1022	1.1033		2.4136	4.3640	3.4334
O11	2.0648	1.4537	3.3790	2.6790	2.6741	2.4136	3.3790	2.6740	2.6790	2.4136		2.1894	1.4653
O12	3.4728	3.4359	5.3288	4.6991	4.1985	4.3638	5.3290	4.1988	4.6993	4.3640	2.1894		1.1890
N13	2.2897	2.3880	4.3033	3.9559	3.3583	3.4332	4.3035	3.3586	3.9561	3.4334	1.4653	1.1890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.095	H1	C2	C10	110.097
H1	C2	O11	106.677	C2	C6	H3	110.269
C2	C6	H4	110.668	C2	C6	H5	110.749
C2	C10	H7	110.269	C2	C10	H8	110.749
C2	C10	H9	110.668	C2	O11	N13	109.784
H3	C6	H4	108.269	H3	C6	H5	108.429
H4	C6	H5	108.377	C6	C2	C10	113.577
C6	C2	O11	108.060	H7	C10	H8	108.430
H7	C10	H9	108.268	H8	C10	H9	108.378
C10	C2	O11	108.059	O11	N13	O12	110.716

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

using model chemistry: PBEPBE/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	0.158
2	C	0.083
3	H	0.164
4	H	0.173
5	H	0.173
6	C	-0.485
7	H	0.164
8	H	0.173
9	H	0.173
10	C	-0.485
11	O	-0.319
12	O	-0.212
13	N	0.240

	x	y	z	Total
	2.355	0.000	-0.673	2.449
CHELPG
AIM
ESP

	x	y	z
x	10.493	0.000	0.035
y	0.000	6.262	0.000
z	0.035	0.000	5.877

<r²>	195.416
(<r²>)^1/2	13.979

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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