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	hartrees
Energy at 0K	-323.503439
Energy at 298.15K	-323.512311
Nuclear repulsion energy	244.302639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3017	22.12
2	A	3177	3016	14.13
3	A	3173	3013	39.41
4	A	3168	3008	0.07
5	A	3096	2939	9.45
6	A	3089	2933	10.68
7	A	3086	2930	14.48
8	A	1808	1717	240.89
9	A	1537	1459	6.99
10	A	1523	1446	6.77
11	A	1514	1437	0.39
12	A	1509	1433	0.41
13	A	1444	1370	12.81
14	A	1433	1361	19.93
15	A	1389	1318	31.51
16	A	1384	1314	3.84
17	A	1223	1161	18.17
18	A	1189	1129	28.65
19	A	1182	1122	8.62
20	A	1002	952	7.83
21	A	958	910	0.10
22	A	943	896	1.24
23	A	931	883	352.24
24	A	882	837	208.43
25	A	631	599	5.56
26	A	491	466	0.80
27	A	429	407	4.32
28	A	322	305	0.54
29	A	291	276	1.05
30	A	224	213	0.69
31	A	212	201	0.04
32	A	186	176	0.40
33	A	40	38	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.541	0.000	-1.362
C2	0.804	0.000	-0.300
H3	2.504	1.308	-0.482
H4	1.764	1.301	1.127
H5	0.969	2.150	-0.209
C6	1.554	1.268	0.056
H7	2.505	-1.307	-0.482
H8	0.971	-2.150	-0.210
H9	1.764	-1.301	1.127
C10	1.555	-1.267	0.055
O11	-0.438	-0.001	0.430
O12	-2.540	-0.000	0.156
N13	-1.524	0.000	-0.438

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0947	2.5179	3.0635	2.4774	2.1548	2.5180	2.4773	3.0635	2.1548	2.0426	3.4349	2.2620
C2	1.0947		2.1533	2.1564	2.1587	1.5153	2.1532	2.1587	2.1564	1.5153	1.4404	3.3745	2.3314
H3	2.5179	2.1533		1.7717	1.7722	1.0925	2.6149	3.7930	3.1534	2.7969	3.3471	5.2500	4.2351
H4	3.0635	2.1564	1.7717		1.7716	1.0925	3.1529	3.7852	2.6018	2.7907	2.6511	4.5996	3.8664
H5	2.4774	2.1587	1.7722	1.7716		1.0916	3.7930	4.3007	3.7853	3.4775	2.6488	4.1317	3.2999
C6	2.1548	1.5153	1.0925	1.0925	1.0916		2.7967	3.4775	2.7909	2.5348	2.3912	4.2870	3.3648
H7	2.5180	2.1532	2.6149	3.1529	3.7930	2.7967		1.7722	1.7717	1.0925	3.3470	5.2506	4.2358
H8	2.4773	2.1587	3.7930	3.7852	4.3007	3.4775	1.7722		1.7716	1.0916	2.6488	4.1330	3.3013
H9	3.0635	2.1564	3.1534	2.6018	3.7853	2.7909	1.7717	1.7716		1.0925	2.6508	4.6000	3.8669
C10	2.1548	1.5153	2.7969	2.7907	3.4775	2.5348	1.0925	1.0916	1.0925		2.3911	4.2876	3.3656
O11	2.0426	1.4404	3.3471	2.6511	2.6488	2.3912	3.3470	2.6488	2.6508	2.3911		2.1195	1.3901
O12	3.4349	3.3745	5.2500	4.5996	4.1317	4.2870	5.2506	4.1330	4.6000	4.2876	2.1195		1.1775
N13	2.2620	2.3314	4.2351	3.8664	3.2999	3.3648	4.2358	3.3013	3.8669	3.3656	1.3901	1.1775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.260	H1	C2	C10	110.262
H1	C2	O11	106.560	C2	C6	H3	110.268
C2	C6	H4	110.516	C2	C6	H5	110.754
C2	C10	H7	110.265	C2	C10	H8	110.756
C2	C10	H9	110.516	C2	O11	N13	110.893
H3	C6	H4	108.353	H3	C6	H5	108.467
H4	C6	H5	108.410	C6	C2	C10	113.527
C6	C2	O11	107.974	H7	C10	H8	108.468
H7	C10	H9	108.353	H8	C10	H9	108.410
C10	C2	O11	107.967	O11	N13	O12	111.006

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

using model chemistry: B1B95/6-31G*

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	0.175
2	C	0.072
3	H	0.169
4	H	0.179
5	H	0.180
6	C	-0.490
7	H	0.169
8	H	0.180
9	H	0.179
10	C	-0.490
11	O	-0.358
12	O	-0.261
13	N	0.295

	x	y	z	Total
	2.749	0.001	-0.753	2.850
CHELPG
AIM
ESP

	x	y	z
x	9.553	-0.000	-0.034
y	-0.000	6.009	-0.000
z	-0.034	-0.000	5.656

<r²>	189.801
(<r²>)^1/2	13.777

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

using model chemistry: B1B95/6-31G*

States and conformations

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