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	hartrees
Energy at 0K	-323.395519
Energy at 298.15K	-323.404239
Nuclear repulsion energy	239.962087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3028	24.19
2	A	3173	3026	14.19
3	A	3167	3020	37.39
4	A	3162	3015	1.99
5	A	3084	2941	8.11
6	A	3076	2934	13.12
7	A	3074	2931	15.17
8	A	1658	1581	229.49
9	A	1547	1475	10.62
10	A	1534	1463	10.42
11	A	1527	1457	1.09
12	A	1521	1450	1.85
13	A	1461	1393	9.88
14	A	1445	1378	17.95
15	A	1399	1335	8.89
16	A	1369	1305	39.28
17	A	1235	1178	15.90
18	A	1194	1138	11.49
19	A	1169	1115	34.80
20	A	980	935	0.03
21	A	967	922	1.97
22	A	956	912	21.95
23	A	892	851	17.77
24	A	777	741	435.46
25	A	576	550	15.69
26	A	471	450	5.14
27	A	416	397	6.36
28	A	317	303	1.50
29	A	272	259	1.12
30	A	206	197	1.29
31	A	202	193	0.07
32	A	177	169	0.56
33	A	43	41	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-0.553	-0.000	-1.363
C2	-0.838	-0.000	-0.305
H3	-2.533	-1.319	-0.492
H4	-1.796	-1.303	1.122
H5	-0.994	-2.154	-0.210
C6	-1.584	-1.273	0.050
H7	-2.533	1.319	-0.491
H8	-0.993	2.154	-0.210
H9	-1.794	1.304	1.123
C10	-1.584	1.274	0.051
O11	0.423	-0.000	0.460
O12	2.605	-0.000	0.154
N13	1.572	0.000	-0.453

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0960	2.5335	3.0692	2.4830	2.1641	2.5339	2.4827	3.0691	2.1641	2.0685	3.5042	2.3120
C2	1.0960		2.1553	2.1567	2.1618	1.5178	2.1554	2.1618	2.1566	1.5178	1.4756	3.4742	2.4148
H3	2.5335	2.1553		1.7744	1.7740	1.0936	2.6379	3.8095	3.1667	2.8134	3.3740	5.3439	4.3118
H4	3.0692	2.1567	1.7744		1.7726	1.0929	3.1654	3.7909	2.6063	2.7984	2.6569	4.6906	3.9394
H5	2.4830	2.1618	1.7740	1.7726		1.0921	3.8094	4.3083	3.7909	3.4877	2.6636	4.2099	3.3589
C6	2.1641	1.5178	1.0936	1.0929	1.0921		2.8130	3.4878	2.7987	2.5467	2.4121	4.3799	3.4404
H7	2.5339	2.1554	2.6379	3.1654	3.8094	2.8130		1.7740	1.7744	1.0936	3.3740	5.3438	4.3116
H8	2.4827	2.1618	3.8095	3.7909	4.3083	3.4878	1.7740		1.7726	1.0921	2.6640	4.2096	3.3580
H9	3.0691	2.1566	3.1667	2.6063	3.7909	2.7987	1.7744	1.7726		1.0929	2.6563	4.6895	3.9383
C10	2.1641	1.5178	2.8134	2.7984	3.4877	2.5467	1.0936	1.0921	1.0929		2.4121	4.3795	3.4397
O11	2.0685	1.4756	3.3740	2.6569	2.6636	2.4121	3.3740	2.6640	2.6563	2.4121		2.2032	1.4671
O12	3.5042	3.4742	5.3439	4.6906	4.2099	4.3799	5.3438	4.2096	4.6895	4.3795	2.2032		1.1985
N13	2.3120	2.4148	4.3118	3.9394	3.3589	3.4404	4.3116	3.3580	3.9383	3.4397	1.4671	1.1985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.737	H1	C2	C10	110.738
H1	C2	O11	106.151	C2	C6	H3	110.189
C2	C6	H4	110.340	C2	C6	H5	110.795
C2	C10	H7	110.191	C2	C10	H8	110.796
C2	C10	H9	110.335	C2	O11	N13	110.292
H3	C6	H4	108.494	H3	C6	H5	108.512
H4	C6	H5	108.444	C6	C2	C10	114.055
C6	C2	O11	107.368	H7	C10	H8	108.514
H7	C10	H9	108.493	H8	C10	H9	108.445
C10	C2	O11	107.366	O11	N13	O12	111.091

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

using model chemistry: B1B95/6-31G

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	0.182
2	C	0.025
3	H	0.160
4	H	0.175
5	H	0.172
6	C	-0.437
7	H	0.160
8	H	0.172
9	H	0.175
10	C	-0.437
11	O	-0.394
12	O	-0.241
13	N	0.287

	x	y	z	Total
	-2.919	0.001	-1.060	3.106
CHELPG
AIM
ESP

	x	y	z
x	10.101	0.000	0.031
y	0.000	5.723	-0.000
z	0.031	-0.000	5.546

<r²>	196.375
(<r²>)^1/2	14.013

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

using model chemistry: B1B95/6-31G

States and conformations

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