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	hartrees
Energy at 0K	-323.770070
Energy at 298.15K	-323.778902
Nuclear repulsion energy	242.875649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3005	28.79
2	A	3107	3003	16.92
3	A	3105	3002	45.07
4	A	3098	2994	0.14
5	A	3042	2940	7.30
6	A	3037	2936	12.78
7	A	3034	2933	14.99
8	A	1748	1689	274.62
9	A	1510	1460	7.12
10	A	1497	1447	6.24
11	A	1489	1439	0.29
12	A	1483	1434	0.82
13	A	1424	1376	8.78
14	A	1408	1361	14.65
15	A	1373	1327	30.93
16	A	1372	1326	5.67
17	A	1209	1168	15.26
18	A	1161	1122	21.70
19	A	1155	1116	10.61
20	A	974	942	7.55
21	A	948	916	0.15
22	A	939	908	0.41
23	A	890	860	81.49
24	A	793	766	480.89
25	A	610	589	26.23
26	A	479	463	8.45
27	A	428	414	4.34
28	A	324	313	3.08
29	A	286	277	1.09
30	A	221	214	1.19
31	A	208	201	0.03
32	A	183	177	0.32
33	A	38	37	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.550	0.000	-1.357
C2	0.812	0.000	-0.297
H3	2.515	1.307	-0.489
H4	1.784	1.311	1.121
H5	0.988	2.154	-0.215
C6	1.569	1.272	0.052
H7	2.515	-1.307	-0.490
H8	0.987	-2.154	-0.214
H9	1.784	-1.311	1.121
C10	1.569	-1.272	0.052
O11	-0.436	-0.000	0.441
O12	-2.560	0.000	0.153
N13	-1.551	0.000	-0.438

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0921	2.5147	3.0624	2.4767	2.1543	2.5146	2.4768	3.0625	2.1543	2.0503	3.4564	2.2927
C2	1.0921		2.1553	2.1613	2.1624	1.5204	2.1555	2.1623	2.1613	1.5205	1.4501	3.4017	2.3675
H3	2.5147	2.1553		1.7684	1.7683	1.0908	2.6141	3.7929	3.1588	2.7996	3.3595	5.2797	4.2715
H4	3.0624	2.1613	1.7684		1.7683	1.0906	3.1598	3.7975	2.6220	2.8035	2.6665	4.6390	3.9076
H5	2.4767	2.1624	1.7683	1.7683		1.0895	3.7931	4.3074	3.7975	3.4848	2.6640	4.1661	3.3366
C6	2.1543	1.5204	1.0908	1.0906	1.0895		2.8001	3.4847	2.8032	2.5436	2.4064	4.3213	3.4048
H7	2.5146	2.1555	2.6141	3.1598	3.7931	2.8001		1.7683	1.7683	1.0908	3.3594	5.2796	4.2714
H8	2.4768	2.1623	3.7929	3.7975	4.3074	3.4847	1.7683		1.7683	1.0895	2.6632	4.1655	3.3362
H9	3.0625	2.1613	3.1588	2.6220	3.7975	2.8032	1.7683	1.7683		1.0906	2.6665	4.6392	3.9078
C10	2.1543	1.5205	2.7996	2.8035	3.4848	2.5436	1.0908	1.0895	1.0906		2.4062	4.3212	3.4047
O11	2.0503	1.4501	3.3595	2.6665	2.6640	2.4064	3.3594	2.6632	2.6665	2.4062		2.1427	1.4196
O12	3.4564	3.4017	5.2797	4.6390	4.1661	4.3213	5.2796	4.1655	4.6392	4.3212	2.1427		1.1691
N13	2.2927	2.3675	4.2715	3.9076	3.3366	3.4048	4.2714	3.3362	3.9078	3.4047	1.4196	1.1691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.013	H1	C2	C10	110.013
H1	C2	O11	106.661	C2	C6	H3	110.172
C2	C6	H4	110.659	C2	C6	H5	110.810
C2	C10	H7	110.183	C2	C10	H8	110.802
C2	C10	H9	110.656	C2	O11	N13	111.167
H3	C6	H4	108.319	H3	C6	H5	108.395
H4	C6	H5	108.407	C6	C2	C10	113.538
C6	C2	O11	108.184	H7	C10	H8	108.396
H7	C10	H9	108.317	H8	C10	H9	108.409
C10	C2	O11	108.167	O11	N13	O12	111.363

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

using model chemistry: B3LYP/cc-pVTZ

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	0.069	-0.131
2	C	0.115	0.729
3	H	0.091	0.117
4	H	0.099	0.112
5	H	0.103	0.139
6	C	-0.275	-0.508
7	H	0.091	0.118
8	H	0.103	0.140
9	H	0.099	0.113
10	C	-0.275	-0.511
11	O	-0.207	-0.262
12	O	-0.111	-0.118
13	N	0.100	0.062

	x	y	z	Total
	2.539	0.000	-0.782	2.656
CHELPG
AIM
ESP	2.453	0.001	-0.844	2.594

	x	y	z
x	10.749	0.000	0.018
y	0.000	7.131	0.001
z	0.018	0.001	6.600

<r²>	192.835
(<r²>)^1/2	13.887

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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