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	hartrees
Energy at 0K	-323.643713
Energy at 298.15K	-323.652532
Nuclear repulsion energy	242.185879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3005	29.47
2	A	3134	3003	16.85
3	A	3131	3000	46.54
4	A	3124	2993	0.60
5	A	3064	2935	9.69
6	A	3059	2931	12.76
7	A	3055	2926	15.78
8	A	1761	1687	242.11
9	A	1537	1473	5.87
10	A	1524	1460	5.83
11	A	1516	1452	0.32
12	A	1512	1448	0.53
13	A	1446	1386	6.93
14	A	1432	1372	12.89
15	A	1387	1328	35.44
16	A	1385	1327	7.04
17	A	1220	1169	14.46
18	A	1175	1125	25.26
19	A	1166	1117	9.62
20	A	980	939	7.34
21	A	956	916	0.07
22	A	947	907	0.70
23	A	901	863	146.04
24	A	831	796	384.46
25	A	611	586	12.20
26	A	484	464	3.27
27	A	428	410	4.40
28	A	322	308	1.21
29	A	288	276	1.08
30	A	223	213	0.91
31	A	214	205	0.03
32	A	183	175	0.35
33	A	39	38	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.551	0.000	-1.365
C2	0.814	0.000	-0.300
H3	2.520	1.319	-0.488
H4	1.783	1.315	1.128
H5	0.980	2.161	-0.211
C6	1.569	1.277	0.054
H7	2.521	-1.317	-0.488
H8	0.982	-2.161	-0.212
H9	1.783	-1.314	1.128
C10	1.570	-1.277	0.054
O11	-0.437	-0.001	0.438
O12	-2.565	-0.000	0.158
N13	-1.546	0.000	-0.444

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0967	2.5267	3.0756	2.4871	2.1635	2.5269	2.4870	3.0756	2.1635	2.0560	3.4677	2.2905
C2	1.0967		2.1646	2.1694	2.1694	1.5254	2.1646	2.1694	2.1694	1.5254	1.4522	3.4093	2.3646
H3	2.5267	2.1646		1.7764	1.7766	1.0957	2.6363	3.8146	3.1764	2.8168	3.3677	5.2923	4.2750
H4	3.0756	2.1694	1.7764		1.7757	1.0954	3.1757	3.8102	2.6293	2.8133	2.6704	4.6442	3.9093
H5	2.4871	2.1694	1.7766	1.7757		1.0945	3.8146	4.3222	3.8102	3.4981	2.6651	4.1681	3.3329
C6	2.1635	1.5254	1.0957	1.0954	1.0945		2.8166	3.4981	2.8135	2.5540	2.4088	4.3274	3.4034
H7	2.5269	2.1646	2.6363	3.1757	3.8146	2.8166		1.7767	1.7764	1.0957	3.3675	5.2930	4.2758
H8	2.4870	2.1694	3.8146	3.8102	4.3222	3.4981	1.7767		1.7757	1.0945	2.6651	4.1695	3.3344
H9	3.0756	2.1694	3.1764	2.6293	3.8102	2.8135	1.7764	1.7757		1.0954	2.6700	4.6445	3.9097
C10	2.1635	1.5254	2.8168	2.8133	3.4981	2.5540	1.0957	1.0945	1.0954		2.4086	4.3281	3.4043
O11	2.0560	1.4522	3.3677	2.6704	2.6651	2.4088	3.3675	2.6651	2.6700	2.4086		2.1463	1.4180
O12	3.4677	3.4093	5.2923	4.6442	4.1681	4.3274	5.2930	4.1695	4.6445	4.3281	2.1463		1.1829
N13	2.2905	2.3646	4.2750	3.9093	3.3329	3.4034	4.2758	3.3344	3.9097	3.4043	1.4180	1.1829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.124	H1	C2	C10	110.127
H1	C2	O11	106.698	C2	C6	H3	110.271
C2	C6	H4	110.669	C2	C6	H5	110.721
C2	C10	H7	110.271	C2	C10	H8	110.722
C2	C10	H9	110.666	C2	O11	N13	110.936
H3	C6	H4	108.329	H3	C6	H5	108.418
H4	C6	H5	108.354	C6	C2	C10	113.686
C6	C2	O11	107.965	H7	C10	H8	108.420
H7	C10	H9	108.328	H8	C10	H9	108.356
C10	C2	O11	107.955	O11	N13	O12	110.903

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

using model chemistry: B3LYPultrafine/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	0.149
2	C	0.125
3	H	0.151
4	H	0.161
5	H	0.160
6	C	-0.446
7	H	0.151
8	H	0.160
9	H	0.161
10	C	-0.446
11	O	-0.359
12	O	-0.245
13	N	0.278

	x	y	z	Total
	2.634	0.001	-0.756	2.740
CHELPG
AIM
ESP

	x	y	z
x	9.798	-0.000	-0.023
y	-0.000	6.039	-0.000
z	-0.023	-0.000	5.695

<r²>	193.022
(<r²>)^1/2	13.893

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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