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	hartrees
Energy at 0K	-323.609209
Energy at 298.15K	-323.618107
Nuclear repulsion energy	243.978281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3029	22.61
2	A	3159	3027	14.37
3	A	3155	3023	38.83
4	A	3149	3017	0.06
5	A	3089	2960	6.96
6	A	3067	2939	11.72
7	A	3063	2935	14.41
8	A	1778	1704	268.01
9	A	1490	1428	7.34
10	A	1476	1414	6.78
11	A	1465	1404	0.22
12	A	1461	1401	0.21
13	A	1406	1347	17.47
14	A	1400	1341	23.51
15	A	1363	1306	24.47
16	A	1355	1299	0.65
17	A	1204	1154	20.73
18	A	1174	1125	8.63
19	A	1168	1120	20.07
20	A	991	950	4.66
21	A	945	906	0.20
22	A	930	891	0.93
23	A	915	877	226.22
24	A	869	833	384.63
25	A	634	607	4.20
26	A	493	473	1.15
27	A	430	412	4.06
28	A	329	315	0.78
29	A	295	283	1.26
30	A	225	216	0.97
31	A	207	199	0.04
32	A	185	177	0.33
33	A	32	30	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.542	0.000	-1.363
C2	0.807	0.000	-0.297
H3	2.508	1.306	-0.488
H4	1.770	1.310	1.131
H5	0.970	2.156	-0.215
C6	1.556	1.271	0.055
H7	2.511	-1.302	-0.488
H8	0.974	-2.155	-0.217
H9	1.773	-1.308	1.130
C10	1.558	-1.269	0.055
O11	-0.444	-0.002	0.432
O12	-2.544	-0.000	0.151
N13	-1.524	0.000	-0.433

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0985	2.5168	3.0725	2.4791	2.1571	2.5172	2.4790	3.0726	2.1572	2.0484	3.4381	2.2657
C2	1.0985		2.1531	2.1635	2.1633	1.5163	2.1532	2.1632	2.1635	1.5163	1.4480	3.3810	2.3347
H3	2.5168	2.1531		1.7788	1.7785	1.0970	2.6080	3.7955	3.1613	2.7978	3.3575	5.2575	4.2383
H4	3.0725	2.1635	1.7788		1.7802	1.0970	3.1606	3.8018	2.6178	2.8020	2.6668	4.6143	3.8745
H5	2.4791	2.1633	1.7785	1.7802		1.0956	3.7955	4.3109	3.8019	3.4855	2.6595	4.1389	3.3029
C6	2.1571	1.5163	1.0970	1.0970	1.0956		2.7976	3.4855	2.8022	2.5396	2.4002	4.2937	3.3669
H7	2.5172	2.1532	2.6080	3.1606	3.7955	2.7976		1.7785	1.7788	1.0970	3.3572	5.2592	4.2402
H8	2.4790	2.1632	3.7955	3.8018	4.3109	3.4855	1.7785		1.7802	1.0956	2.6590	4.1424	3.3067
H9	3.0726	2.1635	3.1613	2.6178	3.8019	2.8022	1.7788	1.7802		1.0970	2.6661	4.6158	3.8761
C10	2.1572	1.5163	2.7978	2.8020	3.4855	2.5396	1.0970	1.0956	1.0970		2.3997	4.2956	3.3691
O11	2.0484	1.4480	3.3575	2.6668	2.6595	2.4002	3.3572	2.6590	2.6661	2.3997		2.1189	1.3838
O12	3.4381	3.3810	5.2575	4.6143	4.1389	4.2937	5.2592	4.1424	4.6158	4.2956	2.1189		1.1761
N13	2.2657	2.3347	4.2383	3.8745	3.3029	3.3669	4.2402	3.3067	3.8761	3.3691	1.3838	1.1761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.147	H1	C2	C10	110.154
H1	C2	O11	106.298	C2	C6	H3	109.914
C2	C6	H4	110.738	C2	C6	H5	110.803
C2	C10	H7	109.917	C2	C10	H8	110.801
C2	C10	H9	110.737	C2	O11	N13	111.048
H3	C6	H4	108.341	H3	C6	H5	108.408
H4	C6	H5	108.563	C6	C2	C10	113.739
C6	C2	O11	108.110	H7	C10	H8	108.410
H7	C10	H9	108.340	H8	C10	H9	108.563
C10	C2	O11	108.080	O11	N13	O12	111.472

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.249
2	C	0.314
3	H	-0.070
4	H	-0.061
5	H	-0.123
6	C	0.537
7	H	-0.070
8	H	-0.123
9	H	-0.061
10	C	0.538
11	O	-0.574
12	O	-0.457
13	N	0.400

	x	y	z	Total
	2.967	0.002	-0.783	3.069
CHELPG
AIM
ESP

	x	y	z
x	11.081	-0.001	0.023
y	-0.001	7.646	-0.001
z	0.023	-0.001	7.127

<r²>	190.929
(<r²>)^1/2	13.818

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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