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	hartrees
Energy at 0K	-323.307142
Energy at 298.15K	-323.316045
Nuclear repulsion energy	243.964171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3014	22.05
2	A	3168	3013	13.96
3	A	3166	3011	38.74
4	A	3160	3005	0.03
5	A	3086	2935	9.70
6	A	3081	2930	10.28
7	A	3078	2927	14.61
8	A	1805	1717	243.54
9	A	1536	1461	7.65
10	A	1522	1447	6.81
11	A	1512	1438	0.44
12	A	1507	1434	0.44
13	A	1444	1373	13.20
14	A	1433	1363	21.59
15	A	1388	1320	30.66
16	A	1385	1317	3.37
17	A	1225	1165	18.64
18	A	1190	1131	27.68
19	A	1182	1124	8.64
20	A	1003	954	6.10
21	A	960	913	0.08
22	A	946	899	1.30
23	A	932	886	339.62
24	A	882	838	218.05
25	A	633	602	5.56
26	A	496	472	1.02
27	A	433	412	4.22
28	A	327	311	0.55
29	A	295	280	1.08
30	A	227	216	0.77
31	A	215	205	0.04
32	A	187	178	0.36
33	A	38	36	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.779	0.004	-1.455
C2	0.814	-0.005	-0.361
H3	2.093	1.724	-0.217
H4	1.154	1.385	1.255
H5	0.360	2.107	-0.163
C6	1.123	1.398	0.162
H7	2.845	-0.686	-0.273
H8	1.652	-2.005	-0.277
H9	1.901	-1.038	1.192
C10	1.869	-1.002	0.099
O11	-0.452	-0.490	0.134
O12	-2.461	-0.185	0.199
N13	-1.473	0.223	-0.304

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0947	2.4936	3.0651	2.5034	2.1626	2.4787	2.4871	3.0582	2.1490	2.0697	3.6430	2.5384
C2	1.0947		2.1554	2.1588	2.1690	1.5286	2.1445	2.1701	2.1590	1.5234	1.4430	3.3274	2.2985
H3	2.4936	2.1554		1.7790	1.7765	1.0918	2.5246	3.7548	3.1060	2.7530	3.3917	4.9559	3.8703
H4	3.0651	2.1588	1.7790		1.7786	1.0935	3.0798	3.7533	2.5363	2.7471	2.7118	4.0801	3.2682
H5	2.5034	2.1690	1.7765	1.7786		1.0914	3.7402	4.3114	3.7551	3.4660	2.7374	3.6525	2.6323
C6	2.1626	1.5286	1.0918	1.0935	1.0914		2.7381	3.4712	2.7564	2.5140	2.4588	3.9181	2.8872
H7	2.4787	2.1445	2.5246	3.0798	3.7402	2.7381		1.7785	1.7781	1.0912	3.3278	5.3510	4.4127
H8	2.4871	2.1701	3.7548	3.7533	4.3114	3.4712	1.7785		1.7763	1.0929	2.6244	4.5231	3.8375
H9	3.0582	2.1590	3.1060	2.5363	3.7551	2.7564	1.7781	1.7763		1.0938	2.6373	4.5543	3.8998
C10	2.1490	1.5234	2.7530	2.7471	3.4660	2.5140	1.0912	1.0929	1.0938		2.3771	4.4082	3.5823
O11	2.0697	1.4430	3.3917	2.7118	2.7374	2.4588	3.3278	2.6244	2.6373	2.3771		2.0336	1.3200
O12	3.6430	3.3274	4.9559	4.0801	3.6525	3.9181	5.3510	4.5231	4.5543	4.4082	2.0336		1.1816
N13	2.5384	2.2985	3.8703	3.2682	2.6323	2.8872	4.4127	3.8375	3.8998	3.5823	1.3200	1.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.948	H1	C2	C10	109.238
H1	C2	O11	108.512	C2	C6	H3	109.553
C2	C6	H4	109.717	C2	C6	H5	110.653
C2	C10	H7	109.084	C2	C10	H8	111.016
C2	C10	H9	110.081	C2	O11	N13	112.512
H3	C6	H4	108.992	H3	C6	H5	108.911
H4	C6	H5	108.985	C6	C2	C10	110.912
C6	C2	O11	111.643	H7	C10	H8	109.037
H7	C10	H9	108.934	H8	C10	H9	108.652
C10	C2	O11	106.486	O11	N13	O12	108.643

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

using model chemistry: HSEh1PBE/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	0.181
2	C	0.073
3	H	0.177
4	H	0.186
5	H	0.187
6	C	-0.516
7	H	0.177
8	H	0.187
9	H	0.186
10	C	-0.516
11	O	-0.353
12	O	-0.259
13	N	0.291

	x	y	z	Total
	2.753	0.000	-0.734	2.849
CHELPG
AIM
ESP

	x	y	z
x	9.607	0.000	-0.036
y	0.000	6.025	0.000
z	-0.036	0.000	5.678

<r²>	190.348
(<r²>)^1/2	13.797

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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