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	hartrees
Energy at 0K	-323.532392
Energy at 298.15K	-323.541230
Nuclear repulsion energy	243.898249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3038	20.44
2	A	3159	3036	12.68
3	A	3154	3032	34.38
4	A	3149	3027	0.05
5	A	3065	2946	10.38
6	A	3064	2945	11.75
7	A	3061	2942	16.02
8	A	1810	1740	265.06
9	A	1476	1419	5.47
10	A	1459	1403	7.30
11	A	1452	1396	0.03
12	A	1446	1390	0.00
13	A	1393	1339	14.83
14	A	1392	1338	23.25
15	A	1354	1302	24.69
16	A	1347	1295	2.13
17	A	1193	1147	18.82
18	A	1169	1123	8.76
19	A	1166	1121	33.13
20	A	989	951	6.64
21	A	938	902	0.24
22	A	923	887	0.92
23	A	911	875	142.20
24	A	845	812	406.62
25	A	618	594	18.63
26	A	483	465	3.04
27	A	425	408	4.62
28	A	318	306	1.34
29	A	287	276	1.09
30	A	219	210	0.67
31	A	204	196	0.04
32	A	188	181	0.46
33	A	43	41	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.527	-0.000	-1.359
C2	0.802	-0.000	-0.292
H3	2.504	1.312	-0.503
H4	1.782	1.307	1.125
H5	0.963	2.155	-0.210
C6	1.556	1.269	0.050
H7	2.504	-1.311	-0.504
H8	0.963	-2.155	-0.209
H9	1.783	-1.307	1.125
C10	1.557	-1.268	0.050
O11	-0.435	-0.000	0.445
O12	-2.542	-0.001	0.149
N13	-1.528	0.001	-0.437

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1020	2.5223	3.0748	2.4809	2.1573	2.5218	2.4811	3.0749	2.1572	2.0440	3.4194	2.2524
C2	1.1020		2.1592	2.1625	2.1625	1.5148	2.1591	2.1625	2.1627	1.5148	1.4395	3.3731	2.3346
H3	2.5223	2.1592		1.7814	1.7815	1.0987	2.6224	3.8048	3.1665	2.8034	3.3552	5.2547	4.2405
H4	3.0748	2.1625	1.7814		1.7807	1.0991	3.1673	3.7996	2.6142	2.8000	2.6620	4.6217	3.8862
H5	2.4809	2.1625	1.7815	1.7807		1.0978	3.8047	4.3098	3.7997	3.4840	2.6506	4.1301	3.3009
C6	2.1573	1.5148	1.0987	1.0991	1.0978		2.8036	3.4840	2.7999	2.5368	2.3935	4.2913	3.3698
H7	2.5218	2.1591	2.6224	3.1673	3.8047	2.8036		1.7815	1.7814	1.0987	3.3552	5.2546	4.2409
H8	2.4811	2.1625	3.8048	3.7996	4.3098	3.4840	1.7815		1.7807	1.0978	2.6506	4.1303	3.3025
H9	3.0749	2.1627	3.1665	2.6142	3.7997	2.7999	1.7814	1.7807		1.0991	2.6626	4.6226	3.8876
C10	2.1572	1.5148	2.8034	2.8000	3.4840	2.5368	1.0987	1.0978	1.0991		2.3936	4.2915	3.3708
O11	2.0440	1.4395	3.3552	2.6620	2.6506	2.3935	3.3552	2.6506	2.6626	2.3936		2.1280	1.4044
O12	3.4194	3.3731	5.2547	4.6217	4.1301	4.2913	5.2546	4.1303	4.6226	4.2915	2.1280		1.1711
N13	2.2524	2.3346	4.2405	3.8862	3.3009	3.3698	4.2409	3.3025	3.8876	3.3708	1.4044	1.1711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.052	H1	C2	C10	110.046
H1	C2	O11	106.315	C2	C6	H3	110.403
C2	C6	H4	110.645	C2	C6	H5	110.718
C2	C10	H7	110.391	C2	C10	H8	110.723
C2	C10	H9	110.658	C2	O11	N13	110.346
H3	C6	H4	108.294	H3	C6	H5	108.402
H4	C6	H5	108.298	C6	C2	C10	113.721
C6	C2	O11	108.199	H7	C10	H8	108.395
H7	C10	H9	108.297	H8	C10	H9	108.295
C10	C2	O11	108.206	O11	N13	O12	111.110

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

using model chemistry: B1B95/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	0.020
2	C	-0.027
3	H	0.035
4	H	0.042
5	H	0.037
6	C	0.005
7	H	0.035
8	H	0.037
9	H	0.042
10	C	0.005
11	O	-0.237
12	O	-0.146
13	N	0.152

	x	y	z	Total
	2.469	0.000	-0.747	2.580
CHELPG
AIM
ESP

	x	y	z
x	9.884	0.000	-0.014
y	0.000	6.360	-0.000
z	-0.014	-0.000	5.873

<r²>	190.321
(<r²>)^1/2	13.796

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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