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	hartrees
Energy at 0K	-319.336144
Energy at 298.15K	-319.344254
Nuclear repulsion energy	231.236359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3128	2.32
2	A	3380	3127	0.49
3	A	3375	3123	2.51
4	A	3374	3121	0.55
5	A	3215	2975	2.26
6	A	3211	2971	1.25
7	A	3211	2971	1.63
8	A	1640	1517	4.44
9	A	1633	1510	4.79
10	A	1631	1509	0.35
11	A	1626	1504	0.65
12	A	1552	1436	35.87
13	A	1523	1409	0.19
14	A	1505	1393	0.88
15	A	1412	1307	9.40
16	A	1358	1256	57.22
17	A	1240	1147	20.69
18	A	1189	1100	9.95
19	A	1162	1075	9.43
20	A	991	917	0.40
21	A	982	908	1.03
22	A	970	898	72.54
23	A	957	885	75.27
24	A	868	803	4.75
25	A	539	499	0.65
26	A	465	430	0.21
27	A	383	354	1.70
28	A	305	282	0.10
29	A	252	233	1.04
30	A	185	171	0.20
31	A	177	163	0.00
32	A	165	153	0.09
33	A	40	37	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.550	0.000	1.380
C2	0.836	-0.000	0.296
H3	2.583	-1.337	0.550
H4	1.904	-1.339	-1.119
H5	1.043	-2.208	0.206
C6	1.645	-1.311	-0.042
H7	2.582	1.338	0.550
H8	1.042	2.208	0.205
H9	1.904	1.339	-1.119
C10	1.645	1.311	-0.042
O11	-0.440	-0.000	-0.528
O12	-2.708	-0.000	-0.155
N13	-1.599	0.000	0.505

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1207	2.5710	3.1418	2.5487	2.2222	2.5708	2.5488	3.1418	2.2221	2.1495	3.6012	2.3205
C2	1.1207		2.2146	2.2218	2.2193	1.5769	2.2146	2.2193	2.2219	1.5770	1.5190	3.5725	2.4442
H3	2.5710	2.2146		1.8022	1.8021	1.1090	2.6754	3.8808	3.2266	2.8710	3.4767	5.5025	4.3910
H4	3.1418	2.2218	1.8022		1.8030	1.1085	3.2275	3.8830	2.6784	2.8724	2.7628	4.8977	4.0865
H5	2.5487	2.2193	1.8021	1.8030		1.1086	3.8809	4.4156	3.8830	3.5783	2.7588	4.3672	3.4562
C6	2.2222	1.5769	1.1090	1.1085	1.1086		2.8713	3.5783	2.8722	2.6214	2.5102	4.5475	3.5416
H7	2.5708	2.2146	2.6754	3.2275	3.8809	2.8713		1.8021	1.8022	1.1090	3.4767	5.5021	4.3906
H8	2.5488	2.2193	3.8808	3.8830	4.4156	3.5783	1.8021		1.8030	1.1086	2.7585	4.3666	3.4555
H9	3.1418	2.2219	3.2266	2.6784	3.8830	2.8722	1.8022	1.8030		1.1085	2.7632	4.8979	4.0866
C10	2.2221	1.5770	2.8710	2.8724	3.5783	2.6214	1.1090	1.1086	1.1085		2.5103	4.5473	3.5413
O11	2.1495	1.5190	3.4767	2.7628	2.7588	2.5102	3.4767	2.7585	2.7632	2.5103		2.2986	1.5527
O12	3.6012	3.5725	5.5025	4.8977	4.3672	4.5475	5.5021	4.3666	4.8979	4.5473	2.2986		1.2900
N13	2.3205	2.4442	4.3910	4.0865	3.4562	3.5416	4.3906	3.4555	4.0866	3.5413	1.5527	1.2900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.766	H1	C2	C10	109.762
H1	C2	O11	108.080	C2	C6	H3	109.852
C2	C6	H4	110.444	C2	C6	H5	110.243
C2	C10	H7	109.851	C2	C10	H8	110.240
C2	C10	H9	110.445	C2	O11	N13	105.434
H3	C6	H4	108.726	H3	C6	H5	108.709
H4	C6	H5	108.825	C6	C2	C10	112.440
C6	C2	O11	108.337	H7	C10	H8	108.709
H7	C10	H9	108.727	H8	C10	H9	108.826
C10	C2	O11	108.339	O11	N13	O12	107.554

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

using model chemistry: BLYP/STO-3G

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	0.085
2	C	0.025
3	H	0.079
4	H	0.079
5	H	0.080
6	C	-0.218
7	H	0.079
8	H	0.080
9	H	0.079
10	C	-0.218
11	O	-0.092
12	O	-0.071
13	N	0.012

	x	y	z	Total
	1.917	0.000	0.318	1.943
CHELPG
AIM
ESP

	x	y	z
x	7.083	0.000	-0.031
y	0.000	3.166	0.000
z	-0.031	0.000	3.047

<r²>	206.119
(<r²>)^1/2	14.357

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

using model chemistry: BLYP/STO-3G

States and conformations

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