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	hartrees
Energy at 0K	-360.518958
Energy at 298.15K
HF Energy	-359.372205
Nuclear repulsion energy	322.453436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3115	2.87
2	A'	3245	3104	7.73
3	A'	3235	3095	10.22
4	A'	3226	3086	6.81
5	A'	3214	3075	0.30
6	A'	1719	1645	36.40
7	A'	1689	1616	1.05
8	A'	1668	1596	41.89
9	A'	1531	1465	0.33
10	A'	1505	1439	11.90
11	A'	1346	1288	8.95
12	A'	1339	1281	4.98
13	A'	1210	1157	29.33
14	A'	1175	1124	0.60
15	A'	1166	1115	42.92
16	A'	1100	1053	4.03
17	A'	1050	1004	2.98
18	A'	1019	975	0.43
19	A'	839	802	25.03
20	A'	684	654	5.32
21	A'	621	594	0.01
22	A'	446	427	0.57
23	A'	263	252	1.76
24	A"	998	955	0.02
25	A"	988	946	0.04
26	A"	955	914	4.09
27	A"	877	839	0.00
28	A"	772	739	63.68
29	A"	660	632	6.90
30	A"	474	453	2.35
31	A"	415	397	0.01
32	A"	243	232	0.10
33	A"	98	93	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.059	-0.322
C3	-0.765	-1.690
C4	0.574	-2.128
C5	1.624	-1.197
C6	1.334	0.178
N7	-0.193	2.053
O8	-1.352	2.395
H9	-2.090	0.044
H10	-1.578	-2.424
H11	0.796	-3.201
H12	2.664	-1.539
H13	2.127	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4059	2.4167	2.7901	2.4236	1.4003	1.4634	2.2460	2.1628	3.4128	3.8855	3.4179	2.1524
C2	1.4059		1.3995	2.4354	2.8224	2.4454	2.5279	2.7333	1.0934	2.1648	3.4250	3.9173	3.4245
C3	2.4167	1.3995		1.4092	2.4395	2.8101	3.7864	4.1277	2.1826	1.0953	2.1723	3.4325	3.9045
C4	2.7901	2.4354	1.4092		1.4033	2.4279	4.2508	4.9169	3.4376	2.1730	1.0955	2.1713	3.4325
C5	2.4236	2.8224	2.4395	1.4033		1.4046	3.7231	4.6650	3.9156	3.4294	2.1685	1.0949	2.1886
C6	1.4003	2.4454	2.8101	2.4279	1.4046		2.4185	3.4838	3.4266	3.9053	3.4213	2.1713	1.0949
N7	1.4634	2.5279	3.7864	4.2508	3.7231	2.4185		1.2087	2.7623	4.6859	5.3460	4.5895	2.5758
O8	2.2460	2.7333	4.1277	4.9169	4.6650	3.4838	1.2087		2.4641	4.8245	5.9946	5.6223	3.7737
H9	2.1628	1.0934	2.1826	3.4376	3.9156	3.4266	2.7623	2.4641		2.5205	4.3427	5.0105	4.3090
H10	3.4128	2.1648	1.0953	2.1730	3.4294	3.9053	4.6859	4.8245	2.5205		2.4984	4.3338	4.9997
H11	3.8855	3.4250	2.1723	1.0955	2.1685	3.4213	5.3460	5.9946	4.3427	2.4984		2.5005	4.3432
H12	3.4179	3.9173	3.4325	2.1713	1.0949	2.1713	4.5895	5.6223	5.0105	4.3338	2.5005		2.5299
H13	2.1524	3.4245	3.9045	3.4325	2.1886	1.0949	2.5758	3.7737	4.3090	4.9997	4.3432	2.5299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.958	C1	C2	H9	119.315
C1	C6	C5	119.546	C1	C6	H13	118.712
C1	N7	O8	114.058	C2	C1	C6	121.252
C2	C1	N7	123.519	C2	C3	C4	120.250
C2	C3	H10	119.898	C3	C2	H9	121.727
C3	C4	C5	120.311	C3	C4	H11	119.777
C4	C3	H10	119.852	C4	C5	C6	119.684
C4	C5	H12	120.210	C5	C4	H11	119.912
C5	C6	H13	121.743	C6	C1	N7	115.229
C6	C5	H12	120.106

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)