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	hartrees
Energy at 0K	-321.882447
Energy at 298.15K
HF Energy	-321.882447
Nuclear repulsion energy	247.440407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	2945	65.86
2	A	3239	2936	51.31
3	A	3237	2934	23.98
4	A	3230	2928	1.03
5	A	3214	2913	0.21
6	A	3173	2876	12.26
7	A	3167	2871	21.44
8	A	1975	1790	279.16
9	A	1625	1473	5.51
10	A	1612	1461	5.90
11	A	1603	1453	0.35
12	A	1599	1449	0.27
13	A	1552	1406	22.44
14	A	1541	1396	14.58
15	A	1509	1367	37.10
16	A	1488	1348	3.19
17	A	1317	1193	36.47
18	A	1283	1163	20.94
19	A	1243	1127	10.91
20	A	1119	1014	414.45
21	A	1079	978	318.94
22	A	1018	923	0.01
23	A	1010	915	0.36
24	A	946	858	0.09
25	A	704	638	5.81
26	A	535	485	0.42
27	A	456	413	5.04
28	A	353	320	0.02
29	A	321	291	0.58
30	A	249	226	0.29
31	A	233	211	0.02
32	A	177	160	0.88
33	A	53i	48i	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.558	0.000	-1.359
C2	0.793	0.000	-0.304
H3	2.490	1.308	-0.456
H4	1.727	1.304	1.127
H5	0.964	2.144	-0.212
C6	1.539	1.269	0.061
H7	2.492	-1.307	-0.456
H8	0.966	-2.144	-0.213
H9	1.728	-1.304	1.127
C10	1.540	-1.268	0.061
O11	-0.455	-0.001	0.407
O12	-2.489	-0.000	0.163
N13	-1.515	0.000	-0.432

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0809	2.5021	3.0410	2.4649	2.1421	2.5023	2.4648	3.0410	2.1422	2.0355	3.4061	2.2708
C2	1.0809		2.1484	2.1496	2.1528	1.5166	2.1484	2.1528	2.1496	1.5166	1.4362	3.3157	2.3122
H3	2.5021	2.1484		1.7576	1.7572	1.0835	2.6148	3.7815	3.1481	2.7945	3.3367	5.1861	4.2141
H4	3.0410	2.1496	1.7576		1.7555	1.0830	3.1477	3.7771	2.6084	2.7913	2.6427	4.5181	3.8273
H5	2.4649	2.1528	1.7572	1.7555		1.0823	3.7815	4.2880	3.7771	3.4715	2.6453	4.0825	3.2852
C6	2.1421	1.5166	1.0835	1.0830	1.0823		2.7944	3.4715	2.7914	2.5374	2.3892	4.2251	3.3442
H7	2.5023	2.1484	2.6148	3.1477	3.7815	2.7944		1.7572	1.7576	1.0835	3.3366	5.1868	4.2150
H8	2.4648	2.1528	3.7815	3.7771	4.2880	3.4715	1.7572		1.7555	1.0823	2.6453	4.0840	3.2869
H9	3.0410	2.1496	3.1481	2.6084	3.7771	2.7914	1.7576	1.7555		1.0830	2.6425	4.5187	3.8280
C10	2.1422	1.5166	2.7945	2.7913	3.4715	2.5374	1.0835	1.0823	1.0830		2.3891	4.2259	3.3452
O11	2.0355	1.4362	3.3367	2.6427	2.6453	2.3892	3.3366	2.6453	2.6425	2.3891		2.0492	1.3525
O12	3.4061	3.3157	5.1861	4.5181	4.0825	4.2251	5.1868	4.0840	4.5187	4.2259	2.0492		1.1416
N13	2.2708	2.3122	4.2141	3.8273	3.2852	3.3442	4.2150	3.2869	3.8280	3.3452	1.3525	1.1416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.987	H1	C2	C10	109.988
H1	C2	O11	107.085	C2	C6	H3	110.327
C2	C6	H4	110.458	C2	C6	H5	110.756
C2	C10	H7	110.328	C2	C10	H8	110.756
C2	C10	H9	110.457	C2	O11	N13	111.980
H3	C6	H4	108.433	H3	C6	H5	108.451
H4	C6	H5	108.342	C6	C2	C10	113.558
C6	C2	O11	107.993	H7	C10	H8	108.452
H7	C10	H9	108.432	H8	C10	H9	108.342
C10	C2	O11	107.987	O11	N13	O12	110.205

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

using model chemistry: HF/Def2TZVPP

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	0.041
2	C	0.241
3	H	0.053
4	H	0.065
5	H	0.066
6	C	-0.180
7	H	0.053
8	H	0.066
9	H	0.065
10	C	-0.179
11	O	-0.252
12	O	-0.311
13	N	0.271

	x	y	z	Total
	3.085	0.002	-0.931	3.222
CHELPG
AIM
ESP

	x	y	z
x	9.401	0.000	-0.141
y	0.000	6.730	-0.000
z	-0.141	-0.000	6.239

<r²>	187.265
(<r²>)^1/2	13.684

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

using model chemistry: HF/Def2TZVPP

States and conformations

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