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	hartrees
Energy at 0K	-321.763413
Energy at 298.15K	-321.771917
Nuclear repulsion energy	233.938961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3041	31.86
2	A	3053	3037	15.50
3	A	3050	3033	38.43
4	A	3043	3027	2.46
5	A	2985	2969	14.86
6	A	2981	2965	14.59
7	A	2979	2962	7.82
8	A	1539	1531	10.36
9	A	1524	1516	8.37
10	A	1519	1510	0.65
11	A	1511	1503	1.18
12	A	1427	1420	6.19
13	A	1411	1403	7.86
14	A	1386	1379	123.03
15	A	1362	1354	11.60
16	A	1299	1292	66.76
17	A	1193	1186	18.87
18	A	1128	1122	28.81
19	A	1116	1110	12.09
20	A	959	954	1.59
21	A	927	922	0.07
22	A	876	871	5.82
23	A	838	833	76.85
24	A	764	760	220.56
25	A	509	506	5.37
26	A	446	443	1.07
27	A	388	386	4.98
28	A	301	300	0.44
29	A	257	255	0.77
30	A	204	203	0.02
31	A	193	192	0.98
32	A	170	170	0.30
33	A	53	53	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.530	-0.000	-1.361
C2	0.848	0.000	-0.305
H3	2.559	1.337	-0.549
H4	1.870	1.309	1.108
H5	1.011	2.174	-0.202
C6	1.625	1.291	0.034
H7	2.561	-1.335	-0.548
H8	1.013	-2.175	-0.204
H9	1.870	-1.309	1.108
C10	1.625	-1.291	0.034
O11	-0.400	-0.000	0.536
O12	-2.684	-0.000	0.140
N13	-1.618	0.000	-0.477

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1035	2.5622	3.0992	2.5106	2.1938	2.5626	2.5102	3.0991	2.1938	2.1136	3.5480	2.3235
C2	1.1035		2.1852	2.1799	2.1829	1.5443	2.1852	2.1831	2.1798	1.5444	1.5054	3.5606	2.4726
H3	2.5622	2.1852		1.7948	1.7943	1.1026	2.6724	3.8526	3.1971	2.8493	3.4244	5.4553	4.3870
H4	3.0992	2.1799	1.7948		1.7901	1.1016	3.1953	3.8193	2.6172	2.8232	2.6824	4.8368	4.0490
H5	2.5106	2.1829	1.7943	1.7901		1.1012	3.8524	4.3489	3.8192	3.5274	2.6956	4.3012	3.4229
C6	2.1938	1.5443	1.1026	1.1016	1.1012		2.8486	3.5274	2.8237	2.5822	2.4539	4.4997	3.5279
H7	2.5626	2.1852	2.6724	3.1953	3.8524	2.8486		1.7943	1.7948	1.1026	3.4244	5.4560	4.3878
H8	2.5102	2.1831	3.8526	3.8193	4.3489	3.5274	1.7943		1.7901	1.1012	2.6964	4.3027	3.4242
H9	3.0991	2.1798	3.1971	2.6172	3.8192	2.8237	1.7948	1.7901		1.1016	2.6817	4.8362	4.0486
C10	2.1938	1.5444	2.8493	2.8232	3.5274	2.5822	1.1026	1.1012	1.1016		2.4539	4.5002	3.5284
O11	2.1136	1.5054	3.4244	2.6824	2.6956	2.4539	3.4244	2.6964	2.6817	2.4539		2.3182	1.5844
O12	3.5480	3.5606	5.4553	4.8368	4.3012	4.4997	5.4560	4.3027	4.8362	4.5002	2.3182		1.2317
N13	2.3235	2.4726	4.3870	4.0490	3.4229	3.5279	4.3878	3.4242	4.0486	3.5284	1.5844	1.2317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.793	H1	C2	C10	110.789
H1	C2	O11	107.211	C2	C6	H3	110.171
C2	C6	H4	109.814	C2	C6	H5	110.073
C2	C10	H7	110.166	C2	C10	H8	110.082
C2	C10	H9	109.803	C2	O11	N13	106.281
H3	C6	H4	109.027	H3	C6	H5	109.014
H4	C6	H5	108.709	C6	C2	C10	113.444
C6	C2	O11	107.137	H7	C10	H8	109.018
H7	C10	H9	109.030	H8	C10	H9	108.711
C10	C2	O11	107.136	O11	N13	O12	110.184

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

using model chemistry: BLYP/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
1	H	0.189
2	C	-0.013
3	H	0.178
4	H	0.192
5	H	0.190
6	C	-0.513
7	H	0.178
8	H	0.190
9	H	0.192
10	C	-0.513
11	O	-0.295
12	O	-0.223
13	N	0.247

	x	y	z	Total
	2.072	0.000	-0.875	2.249
CHELPG
AIM
ESP

<r²>	204.438
(<r²>)^1/2	14.298

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

using model chemistry: BLYP/3-21G

States and conformations

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