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	hartrees
Energy at 0K	-323.530588
Energy at 298.15K	-323.539423
Nuclear repulsion energy	243.883832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3024	21.54
2	A	3160	3023	13.25
3	A	3155	3019	37.00
4	A	3151	3014	0.17
5	A	3082	2948	8.92
6	A	3069	2936	12.31
7	A	3066	2933	16.87
8	A	1776	1699	274.90
9	A	1507	1442	8.92
10	A	1493	1429	8.64
11	A	1484	1419	0.55
12	A	1479	1415	0.79
13	A	1418	1356	16.82
14	A	1408	1347	23.64
15	A	1366	1307	30.95
16	A	1360	1301	2.26
17	A	1205	1153	18.03
18	A	1168	1118	9.20
19	A	1168	1117	24.25
20	A	986	944	7.06
21	A	946	905	0.07
22	A	931	891	1.08
23	A	910	871	251.17
24	A	865	828	360.98
25	A	625	598	4.74
26	A	486	465	1.24
27	A	426	407	4.61
28	A	321	307	0.95
29	A	289	276	1.10
30	A	222	212	0.92
31	A	209	200	0.05
32	A	183	175	0.37
33	A	34	32	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.548	0.000	-1.364
C2	0.810	0.000	-0.301
H3	2.509	1.307	-0.479
H4	1.765	1.303	1.129
H5	0.975	2.152	-0.211
C6	1.558	1.269	0.057
H7	2.510	-1.306	-0.479
H8	0.976	-2.152	-0.212
H9	1.766	-1.303	1.129
C10	1.558	-1.269	0.057
O11	-0.441	-0.000	0.428
O12	-2.548	-0.000	0.156
N13	-1.527	0.000	-0.437

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0951	2.5179	3.0655	2.4789	2.1563	2.5179	2.4789	3.0655	2.1564	2.0470	3.4488	2.2732
C2	1.0951		2.1514	2.1579	2.1607	1.5159	2.1514	2.1607	2.1579	1.5159	1.4481	3.3885	2.3412
H3	2.5179	2.1514		1.7720	1.7721	1.0928	2.6132	3.7934	3.1545	2.7975	3.3525	5.2618	4.2432
H4	3.0655	2.1579	1.7720		1.7726	1.0928	3.1545	3.7897	2.6062	2.7943	2.6571	4.6093	3.8716
H5	2.4789	2.1607	1.7721	1.7726		1.0917	3.7934	4.3049	3.7897	3.4809	2.6552	4.1448	3.3083
C6	2.1563	1.5159	1.0928	1.0928	1.0917		2.7975	3.4809	2.7943	2.5378	2.3970	4.2982	3.3720
H7	2.5179	2.1514	2.6132	3.1545	3.7934	2.7975		1.7721	1.7720	1.0928	3.3524	5.2621	4.2438
H8	2.4789	2.1607	3.7934	3.7897	4.3049	3.4809	1.7721		1.7726	1.0917	2.6551	4.1454	3.3095
H9	3.0655	2.1579	3.1545	2.6062	3.7897	2.7943	1.7720	1.7726		1.0928	2.6571	4.6096	3.8722
C10	2.1564	1.5159	2.7975	2.7943	3.4809	2.5378	1.0928	1.0917	1.0928		2.3970	4.2986	3.3727
O11	2.0470	1.4481	3.3525	2.6571	2.6552	2.3970	3.3524	2.6551	2.6571	2.3970		2.1236	1.3878
O12	3.4488	3.3885	5.2618	4.6093	4.1448	4.2982	5.2621	4.1454	4.6096	4.2986	2.1236		1.1799
N13	2.2732	2.3412	4.2432	3.8716	3.3083	3.3720	4.2438	3.3095	3.8722	3.3727	1.3878	1.1799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.318	H1	C2	C10	110.318
H1	C2	O11	106.374	C2	C6	H3	110.060
C2	C6	H4	110.578	C2	C6	H5	110.868
C2	C10	H7	110.060	C2	C10	H8	110.868
C2	C10	H9	110.578	C2	O11	N13	111.271
H3	C6	H4	108.344	H3	C6	H5	108.434
H4	C6	H5	108.483	C6	C2	C10	113.668
C6	C2	O11	107.924	H7	C10	H8	108.434
H7	C10	H9	108.344	H8	C10	H9	108.483
C10	C2	O11	107.919	O11	N13	O12	111.338

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

using model chemistry: B1B95/6-31+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	0.166
2	C	0.094
3	H	0.164
4	H	0.175
5	H	0.173
6	C	-0.520
7	H	0.164
8	H	0.173
9	H	0.175
10	C	-0.520
11	O	-0.024
12	O	-0.023
13	N	-0.195

	x	y	z	Total
	3.046	0.001	-0.855	3.164
CHELPG
AIM
ESP

	x	y	z
x	10.682	0.000	0.009
y	0.000	7.035	-0.000
z	0.009	-0.000	6.677

<r²>	191.117
(<r²>)^1/2	13.824

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

using model chemistry: B1B95/6-31+G**

States and conformations

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