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	hartrees
Energy at 0K	-321.851020
Energy at 298.15K	-321.859718
Nuclear repulsion energy	237.492584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3029	28.14
2	A	3134	3024	13.42
3	A	3132	3022	30.59
4	A	3126	3016	1.87
5	A	3071	2963	5.63
6	A	3063	2956	10.46
7	A	3060	2953	12.69
8	A	1574	1519	13.13
9	A	1560	1505	9.42
10	A	1553	1498	0.99
11	A	1546	1492	1.36
12	A	1469	1417	47.71
13	A	1465	1413	81.18
14	A	1452	1401	12.68
15	A	1402	1353	10.88
16	A	1351	1304	56.83
17	A	1232	1188	21.95
18	A	1170	1129	29.32
19	A	1159	1119	13.15
20	A	985	950	1.59
21	A	960	927	0.01
22	A	932	899	15.85
23	A	875	845	143.09
24	A	825	796	262.64
25	A	555	536	3.93
26	A	470	454	0.58
27	A	401	387	5.57
28	A	316	305	0.22
29	A	272	263	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	-2.542	-1.323	-0.517
H4	-1.823	-1.296	1.114
H5	-1.000	-2.159	-0.204
C6	-1.601	-1.279	0.042
H7	-2.541	1.324	-0.517
H8	-0.998	2.159	-0.204
H9	-1.821	1.296	1.114
C10	-1.600	1.280	0.043
O11	0.414	-0.001	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	2.5455	3.0756	2.4930	2.1770	2.5455	2.4930	3.0756	2.1770	2.0919	3.5125	2.3046
C2	1.0955		2.1688	2.1618	2.1677	1.5313	2.1687	2.1677	2.1618	1.5313	1.4888	3.4998	2.4269
H3	2.5455	2.1688		1.7827	1.7821	1.0951	2.6469	3.8217	3.1685	2.8236	3.3943	5.3835	4.3348
H4	3.0756	2.1618	1.7827		1.7776	1.0944	3.1682	3.7885	2.5920	2.7983	2.6563	4.7412	3.9743
H5	2.4930	2.1677	1.7821	1.7776		1.0940	3.8217	4.3182	3.7884	3.4996	2.6747	4.2414	3.3788
C6	2.1770	1.5313	1.0951	1.0944	1.0940		2.8235	3.4996	2.7984	2.5591	2.4305	4.4258	3.4719
H7	2.5455	2.1687	2.6469	3.1682	3.8217	2.8235		1.7821	1.7827	1.0951	3.3944	5.3828	4.3340
H8	2.4930	2.1677	3.8217	3.7885	4.3182	3.4996	1.7821		1.7776	1.0940	2.6749	4.2400	3.3771
H9	3.0756	2.1618	3.1685	2.5920	3.7884	2.7984	1.7827	1.7776		1.0944	2.6563	4.7403	3.9733
C10	2.1770	1.5313	2.8236	2.7983	3.4996	2.5591	1.0951	1.0940	1.0944		2.4306	4.4250	3.4709
O11	2.0919	1.4888	3.3943	2.6563	2.6747	2.4305	3.3944	2.6749	2.6563	2.4306		2.2483	1.5195
O12	3.5125	3.4998	5.3835	4.7412	4.2414	4.4258	5.3828	4.2400	4.7403	4.4250	2.2483		1.2145
N13	2.3046	2.4269	4.3348	3.9743	3.3788	3.4719	4.3340	3.3771	3.9733	3.4709	1.5195	1.2145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.852	H1	C2	C10	110.851
H1	C2	O11	107.106	C2	C6	H3	110.227
C2	C6	H4	109.721	C2	C6	H5	110.206
C2	C10	H7	110.226	C2	C10	H8	110.208
C2	C10	H9	109.719	C2	O11	N13	107.558
H3	C6	H4	109.018	H3	C6	H5	108.994
H4	C6	H5	108.641	C6	C2	C10	113.355
C6	C2	O11	107.168	H7	C10	H8	108.994
H7	C10	H9	109.019	H8	C10	H9	108.641
C10	C2	O11	107.174	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	ESP
1	H	0.207	-0.118
2	C	-0.016	0.690
3	H	0.191	0.137
4	H	0.207	0.133
5	H	0.203	0.156
6	C	-0.545	-0.566
7	H	0.191	0.137
8	H	0.203	0.155
9	H	0.207	0.132
10	C	-0.545	-0.562
11	O	-0.346	-0.279
12	O	-0.254	-0.121
13	N	0.296	0.107

	x	y	z	Total
	-2.302	0.001	-0.979	2.501
CHELPG
AIM
ESP	-2.216	0.001	-1.042	2.448

	x	y	z
x	9.831	0.002	0.018
y	0.002	5.405	0.000
z	0.018	0.000	5.179

<r²>	199.121
(<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)