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	hartrees
Energy at 0K	-321.851020
Energy at 298.15K	-321.859702
Nuclear repulsion energy	237.492218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3020	28.81
2	A	3134	3015	13.41
3	A	3132	3013	31.23
4	A	3126	3008	1.93
5	A	3071	2955	5.60
6	A	3063	2947	10.21
7	A	3060	2943	12.59
8	A	1574	1515	13.12
9	A	1560	1501	9.30
10	A	1553	1494	0.99
11	A	1546	1488	1.36
12	A	1469	1413	41.43
13	A	1464	1409	87.22
14	A	1452	1396	12.69
15	A	1402	1349	10.86
16	A	1351	1300	57.12
17	A	1232	1185	21.79
18	A	1170	1125	29.34
19	A	1159	1115	13.14
20	A	985	947	1.59
21	A	960	924	0.01
22	A	932	896	16.02
23	A	876	842	142.57
24	A	825	794	263.35
25	A	555	534	3.94
26	A	470	452	0.57
27	A	401	386	5.57
28	A	316	304	0.22
29	A	272	262	0.91
30	A	211	203	0.02
31	A	205	198	0.80
32	A	169	163	0.50
33	A	40	39	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.538	-0.000	-1.362
C2	0.836	0.000	-0.308
H3	2.541	1.324	-0.517
H4	1.822	1.296	1.114
H5	0.998	2.159	-0.203
C6	1.600	1.280	0.042
H7	2.542	-1.323	-0.517
H8	0.999	-2.159	-0.204
H9	1.822	-1.296	1.114
C10	1.601	-1.279	0.042
O11	-0.414	-0.000	0.501
O12	-2.634	-0.000	0.146
N13	-1.586	-0.000	-0.467

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0955	2.5454	3.0756	2.4931	2.1770	2.5455	2.4930	3.0756	2.1770	2.0920	3.5124	2.3045
C2	1.0955		2.1688	2.1618	2.1677	1.5313	2.1687	2.1677	2.1618	1.5313	1.4888	3.4998	2.4268
H3	2.5454	2.1688		1.7826	1.7821	1.0951	2.6470	3.8218	3.1686	2.8237	3.3944	5.3828	4.3340
H4	3.0756	2.1618	1.7826		1.7776	1.0944	3.1681	3.7884	2.5918	2.7982	2.6565	4.7407	3.9737
H5	2.4931	2.1677	1.7821	1.7776		1.0940	3.8217	4.3182	3.7883	3.4996	2.6747	4.2400	3.3773
C6	2.1770	1.5313	1.0951	1.0944	1.0940		2.8235	3.4996	2.7983	2.5590	2.4305	4.4251	3.4711
H7	2.5455	2.1687	2.6470	3.1681	3.8217	2.8235		1.7821	1.7827	1.0951	3.3943	5.3834	4.3345
H8	2.4930	2.1677	3.8218	3.7884	4.3182	3.4996	1.7821		1.7776	1.0940	2.6748	4.2412	3.3783
H9	3.0756	2.1618	3.1686	2.5918	3.7883	2.7983	1.7827	1.7776		1.0944	2.6562	4.7410	3.9740
C10	2.1770	1.5313	2.8237	2.7982	3.4996	2.5590	1.0951	1.0940	1.0944		2.4305	4.4257	3.4716
O11	2.0920	1.4888	3.3944	2.6565	2.6747	2.4305	3.3943	2.6748	2.6562	2.4305		2.2483	1.5195
O12	3.5124	3.4998	5.3828	4.7407	4.2400	4.4251	5.3834	4.2412	4.7410	4.4257	2.2483		1.2146
N13	2.3045	2.4268	4.3340	3.9737	3.3773	3.4711	4.3345	3.3783	3.9740	3.4716	1.5195	1.2146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.852	H1	C2	C10	110.851
H1	C2	O11	107.109	C2	C6	H3	110.228
C2	C6	H4	109.722	C2	C6	H5	110.206
C2	C10	H7	110.225	C2	C10	H8	110.206
C2	C10	H9	109.718	C2	O11	N13	107.550
H3	C6	H4	109.018	H3	C6	H5	108.992
H4	C6	H5	108.641	C6	C2	C10	113.353
C6	C2	O11	107.173	H7	C10	H8	108.996
H7	C10	H9	109.020	H8	C10	H9	108.643
C10	C2	O11	107.168	O11	N13	O12	110.142

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

using model chemistry: B3LYP/3-21G*

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	0.207
2	C	-0.016
3	H	0.191
4	H	0.207
5	H	0.203
6	C	-0.545
7	H	0.191
8	H	0.203
9	H	0.207
10	C	-0.545
11	O	-0.346
12	O	-0.254
13	N	0.296

	x	y	z	Total
	2.302	0.001	-0.979	2.501
CHELPG
AIM
ESP

	x	y	z
x	9.829	-0.001	-0.017
y	-0.001	5.405	-0.001
z	-0.017	-0.001	5.181

<r²>	199.119
(<r²>)^1/2	14.111

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

using model chemistry: B3LYP/3-21G*

States and conformations

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