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	hartrees
Energy at 0K	-321.731318
Energy at 298.15K	-321.740035
Nuclear repulsion energy	238.207289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3025	22.47
2	A	3148	3020	11.65
3	A	3146	3019	27.98
4	A	3141	3013	1.84
5	A	3077	2952	5.57
6	A	3068	2943	9.29
7	A	3065	2940	11.78
8	A	1568	1504	16.78
9	A	1553	1490	11.17
10	A	1545	1482	1.22
11	A	1538	1476	1.79
12	A	1479	1419	130.37
13	A	1462	1403	6.10
14	A	1445	1386	18.92
15	A	1397	1341	9.82
16	A	1349	1294	48.98
17	A	1230	1180	24.28
18	A	1171	1124	33.37
19	A	1167	1120	13.94
20	A	982	942	1.78
21	A	964	925	0.39
22	A	945	907	17.09
23	A	886	850	164.47
24	A	840	806	241.34
25	A	562	539	4.04
26	A	473	454	0.55
27	A	403	387	5.33
28	A	318	305	0.15
29	A	275	264	0.96
30	A	210	202	0.03
31	A	207	199	0.84
32	A	172	165	0.50
33	A	42	40	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.530	-0.000	-1.362
C2	0.830	-0.000	-0.307
H3	2.536	1.316	-0.518
H4	1.818	1.290	1.115
H5	0.996	2.157	-0.204
C6	1.595	1.274	0.042
H7	2.537	-1.315	-0.518
H8	0.997	-2.157	-0.204
H9	1.818	-1.290	1.115
C10	1.596	-1.274	0.042
O11	-0.415	-0.000	0.500
O12	-2.626	0.000	0.145
N13	-1.576	-0.000	-0.464

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0971	2.5431	3.0747	2.4919	2.1749	2.5432	2.4919	3.0747	2.1749	2.0878	3.4975	2.2898
C2	1.0971		2.1646	2.1584	2.1656	1.5268	2.1646	2.1656	2.1584	1.5268	1.4838	3.4859	2.4116
H3	2.5431	2.1646		1.7837	1.7831	1.0958	2.6304	3.8114	3.1574	2.8116	3.3881	5.3686	4.3182
H4	3.0747	2.1584	1.7837		1.7790	1.0952	3.1570	3.7807	2.5799	2.7883	2.6513	4.7280	3.9591
H5	2.4919	2.1656	1.7831	1.7790		1.0948	3.8113	4.3137	3.7807	3.4918	2.6719	4.2300	3.3668
C6	2.1749	1.5268	1.0958	1.0952	1.0948		2.8115	3.4918	2.7883	2.5487	2.4242	4.4109	3.4553
H7	2.5432	2.1646	2.6304	3.1570	3.8113	2.8115		1.7831	1.7837	1.0958	3.3881	5.3689	4.3184
H8	2.4919	2.1656	3.8114	3.7807	4.3137	3.4918	1.7831		1.7790	1.0948	2.6721	4.2306	3.3672
H9	3.0747	2.1584	3.1574	2.5799	3.7807	2.7883	1.7837	1.7790		1.0952	2.6512	4.7280	3.9591
C10	2.1749	1.5268	2.8116	2.7883	3.4918	2.5487	1.0958	1.0948	1.0952		2.4242	4.4112	3.4555
O11	2.0878	1.4838	3.3881	2.6513	2.6719	2.4242	3.3881	2.6721	2.6512	2.4242		2.2392	1.5085
O12	3.4975	3.4859	5.3686	4.7280	4.2300	4.4109	5.3689	4.2306	4.7280	4.4112	2.2392		1.2136
N13	2.2898	2.4116	4.3182	3.9591	3.3668	3.4553	4.3184	3.3672	3.9591	3.4555	1.5085	1.2136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.905	H1	C2	C10	110.907
H1	C2	O11	107.034	C2	C6	H3	110.168
C2	C6	H4	109.713	C2	C6	H5	110.307
C2	C10	H7	110.168	C2	C10	H8	110.308
C2	C10	H9	109.710	C2	O11	N13	107.400
H3	C6	H4	108.996	H3	C6	H5	108.971
H4	C6	H5	108.651	C6	C2	C10	113.158
C6	C2	O11	107.255	H7	C10	H8	108.972
H7	C10	H9	108.997	H8	C10	H9	108.652
C10	C2	O11	107.256	O11	N13	O12	110.220

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

using model chemistry: B3PW91/3-21G*

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	0.234
2	C	-0.052
3	H	0.213
4	H	0.230
5	H	0.227
6	C	-0.607
7	H	0.213
8	H	0.227
9	H	0.230
10	C	-0.607
11	O	-0.344
12	O	-0.259
13	N	0.296

	x	y	z	Total
	2.413	0.000	-0.980	2.605
CHELPG
AIM
ESP

<r²>	197.877
(<r²>)^1/2	14.067

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

using model chemistry: B3PW91/3-21G*

States and conformations

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