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	hartrees
Energy at 0K	-323.484057
Energy at 298.15K	-323.492685
HF Energy	-323.484057
Nuclear repulsion energy	240.298927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3033	31.92
2	A	3084	3031	18.54
3	A	3077	3024	50.97
4	A	3071	3019	1.23
5	A	2999	2947	14.17
6	A	2997	2945	20.85
7	A	2993	2941	24.21
8	A	1706	1677	321.93
9	A	1487	1461	8.54
10	A	1472	1447	7.63
11	A	1464	1438	0.44
12	A	1458	1433	1.07
13	A	1395	1371	7.50
14	A	1379	1355	14.77
15	A	1340	1317	33.00
16	A	1335	1312	6.19
17	A	1180	1159	10.33
18	A	1131	1112	10.61
19	A	1127	1108	23.59
20	A	934	917	8.68
21	A	928	912	0.22
22	A	920	904	0.38
23	A	869	854	45.31
24	A	726	714	401.94
25	A	567	558	49.14
26	A	456	449	22.14
27	A	421	414	4.60
28	A	313	308	8.22
29	A	278	273	0.92
30	A	213	209	2.51
31	A	203	200	0.04
32	A	180	177	0.16
33	A	35	34	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.549	-0.000	-1.364
C2	0.824	0.000	-0.298
H3	2.531	1.313	-0.506
H4	1.811	1.315	1.124
H5	0.993	2.166	-0.212
C6	1.584	1.279	0.050
H7	2.532	-1.313	-0.506
H8	0.995	-2.166	-0.212
H9	1.811	-1.314	1.124
C10	1.584	-1.279	0.050
O11	-0.429	-0.000	0.457
O12	-2.592	-0.000	0.153
N13	-1.571	-0.000	-0.448

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1011	2.5279	3.0838	2.4933	2.1694	2.5279	2.4933	3.0838	2.1694	2.0674	3.4890	2.3103
C2	1.1011		2.1642	2.1735	2.1745	1.5281	2.1642	2.1745	2.1735	1.5281	1.4628	3.4458	2.3999
H3	2.5279	2.1642		1.7817	1.7827	1.0988	2.6260	3.8151	3.1746	2.8152	3.3790	5.3302	4.3082
H4	3.0838	2.1735	1.7817		1.7828	1.0983	3.1747	3.8169	2.6291	2.8164	2.6819	4.6966	3.9545
H5	2.4933	2.1745	1.7827	1.7828		1.0972	3.8151	4.3323	3.8169	3.5052	2.6770	4.2053	3.3655
C6	2.1694	1.5281	1.0988	1.0983	1.0972		2.8152	3.5052	2.8164	2.5582	2.4199	4.3689	3.4409
H7	2.5279	2.1642	2.6260	3.1747	3.8151	2.8152		1.7827	1.7817	1.0988	3.3790	5.3306	4.3085
H8	2.4933	2.1745	3.8151	3.8169	4.3323	3.5052	1.7827		1.7828	1.0972	2.6769	4.2062	3.3663
H9	3.0838	2.1735	3.1746	2.6291	3.8169	2.8164	1.7817	1.7828		1.0983	2.6819	4.6971	3.9549
C10	2.1694	1.5281	2.8152	2.8164	3.5052	2.5582	1.0988	1.0972	1.0983		2.4199	4.3694	3.4413
O11	2.0674	1.4628	3.3790	2.6819	2.6770	2.4199	3.3790	2.6769	2.6819	2.4199		2.1842	1.4569
O12	3.4890	3.4458	5.3302	4.6966	4.2053	4.3689	5.3306	4.2062	4.6971	4.3694	2.1842		1.1848
N13	2.3103	2.3999	4.3082	3.9545	3.3655	3.4409	4.3085	3.3663	3.9549	3.4413	1.4569	1.1848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.074	H1	C2	C10	110.076
H1	C2	O11	106.509	C2	C6	H3	110.044
C2	C6	H4	110.601	C2	C6	H5	110.853
C2	C10	H7	110.045	C2	C10	H8	110.854
C2	C10	H9	110.600	C2	O11	N13	111.724
H3	C6	H4	108.338	H3	C6	H5	108.464
H4	C6	H5	108.468	C6	C2	C10	113.757
C6	C2	O11	108.066	H7	C10	H8	108.464
H7	C10	H9	108.337	H8	C10	H9	108.468
C10	C2	O11	108.062	O11	N13	O12	112.154

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

using model chemistry: B97D3/6-31+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	0.152
2	C	0.106
3	H	0.157
4	H	0.168
5	H	0.166
6	C	-0.516
7	H	0.157
8	H	0.166
9	H	0.168
10	C	-0.516
11	O	-0.027
12	O	0.048
13	N	-0.230

	x	y	z	Total
	2.687	0.001	-0.862	2.822
CHELPG
AIM
ESP

	x	y	z
x	11.650	-0.000	0.094
y	-0.000	7.384	-0.000
z	0.094	-0.000	7.007

<r²>	196.360
(<r²>)^1/2	14.013

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

using model chemistry: B97D3/6-31+G**

States and conformations

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