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	hartrees
Energy at 0K	-360.576729
Energy at 298.15K
HF Energy	-359.388119
Nuclear repulsion energy	322.081597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3125	4.18
2	A'	3231	3117	8.46
3	A'	3221	3107	8.50
4	A'	3213	3099	5.49
5	A'	3202	3088	0.22
6	A'	1687	1628	35.86
7	A'	1668	1609	0.90
8	A'	1640	1582	71.11
9	A'	1503	1450	1.74
10	A'	1481	1428	11.44
11	A'	1340	1292	11.78
12	A'	1323	1276	4.78
13	A'	1203	1160	28.86
14	A'	1173	1131	0.88
15	A'	1159	1118	59.28
16	A'	1096	1057	2.86
17	A'	1041	1004	3.16
18	A'	1007	971	0.27
19	A'	831	802	28.64
20	A'	676	652	5.99
21	A'	614	592	0.02
22	A'	444	428	0.70
23	A'	259	249	1.59
24	A"	971	937	0.00
25	A"	951	917	0.42
26	A"	930	897	4.00
27	A"	859	829	0.03
28	A"	763	736	78.29
29	A"	632	610	7.46
30	A"	468	451	2.72
31	A"	410	396	0.01
32	A"	242	234	0.22
33	A"	94	91	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.065	-0.322
C3	-0.769	-1.691
C4	0.572	-2.130
C5	1.624	-1.199
C6	1.337	0.177
N7	-0.188	2.050
O8	-1.349	2.404
H9	-2.095	0.041
H10	-1.581	-2.424
H11	0.792	-3.201
H12	2.662	-1.543
H13	2.131	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4083	2.4162	2.7890	2.4241	1.4024	1.4624	2.2527	2.1686	3.4121	3.8831	3.4179	2.1562
C2	1.4083		1.4007	2.4391	2.8289	2.4534	2.5287	2.7403	1.0923	2.1646	3.4268	3.9224	3.4320
C3	2.4162	1.4007		1.4112	2.4432	2.8153	3.7857	4.1355	2.1810	1.0939	2.1726	3.4346	3.9085
C4	2.7890	2.4391	1.4112		1.4045	2.4306	4.2484	4.9240	3.4390	2.1730	1.0941	2.1710	3.4338
C5	2.4241	2.8289	2.4432	1.4045		1.4064	3.7208	4.6718	3.9209	3.4311	2.1680	1.0936	2.1888
C6	1.4024	2.4534	2.8153	2.4306	1.4064		2.4153	3.4891	3.4352	3.9091	3.4225	2.1718	1.0937
N7	1.4624	2.5287	3.7857	4.2484	3.7208	2.4153		1.2138	2.7705	4.6858	5.3423	4.5867	2.5751
O8	2.2527	2.7403	4.1355	4.9240	4.6718	3.4891	1.2138		2.4782	4.8334	6.0005	5.6279	3.7791
H9	2.1686	1.0923	2.1810	3.4390	3.9209	3.4352	2.7705	2.4782		2.5177	4.3417	5.0145	4.3186
H10	3.4121	2.1646	1.0939	2.1730	3.4311	3.9091	4.6858	4.8334	2.5177		2.4973	4.3337	5.0024
H11	3.8831	3.4268	2.1726	1.0941	2.1680	3.4225	5.3423	6.0005	4.3417	2.4973		2.4994	4.3429
H12	3.4179	3.9224	3.4346	2.1710	1.0936	2.1718	4.5867	5.6279	5.0145	4.3337	2.4994		2.5298
H13	2.1562	3.4320	3.9085	3.4338	2.1888	1.0937	2.5751	3.7791	4.3186	5.0024	4.3429	2.5298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.676	C1	C2	H9	119.755
C1	C6	C5	119.316	C1	C6	H13	118.977
C1	N7	O8	114.331	C2	C1	C6	121.592
C2	C1	N7	123.487	C2	C3	C4	120.322
C2	C3	H10	119.890	C3	C2	H9	121.569
C3	C4	C5	120.390	C3	C4	H11	119.733
C4	C3	H10	119.788	C4	C5	C6	119.704
C4	C5	H12	120.190	C5	C4	H11	119.877
C5	C6	H13	121.706	C6	C1	N7	114.921
C6	C5	H12	120.106

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)