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	hartrees
Energy at 0K	-360.954758
Energy at 298.15K	-360.947590
HF Energy	-359.342158
Nuclear repulsion energy	327.108994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3402	3402	3.00	84.95	0.18	0.30
2	A'	3386	3386	11.53	177.06	0.12	0.22
3	A'	3374	3374	20.17	58.26	0.28	0.44
4	A'	3365	3365	11.22	106.47	0.73	0.84
5	A'	3350	3350	0.71	49.54	0.75	0.86
6	A'	1936	1936	199.53	83.17	0.29	0.45
7	A'	1799	1799	3.47	41.84	0.47	0.64
8	A'	1784	1784	51.26	76.47	0.51	0.68
9	A'	1646	1646	0.80	4.75	0.30	0.47
10	A'	1613	1613	17.44	2.17	0.53	0.69
11	A'	1451	1451	6.53	1.00	0.43	0.60
12	A'	1350	1350	13.50	0.23	0.72	0.84
13	A'	1301	1301	31.46	30.59	0.32	0.49
14	A'	1257	1257	61.00	36.29	0.17	0.30
15	A'	1230	1230	21.11	13.63	0.73	0.85
16	A'	1172	1172	0.67	0.65	0.57	0.72
17	A'	1116	1116	1.43	8.84	0.11	0.19
18	A'	1086	1086	0.92	26.66	0.10	0.18
19	A'	903	903	22.01	7.08	0.38	0.55
20	A'	731	731	15.33	3.64	0.17	0.29
21	A'	669	669	0.05	6.51	0.75	0.86
22	A'	484	484	0.15	2.57	0.33	0.49
23	A'	283	283	2.82	2.49	0.48	0.65
24	A"	1122	1122	0.11	0.57	0.75	0.86
25	A"	1102	1102	0.03	0.02	0.75	0.86
26	A"	1064	1064	5.01	1.96	0.75	0.86
27	A"	954	954	0.00	3.00	0.75	0.86
28	A"	852	852	61.54	0.05	0.75	0.86
29	A"	752	752	22.65	0.54	0.75	0.86
30	A"	520	520	2.00	0.29	0.75	0.86
31	A"	459	459	0.03	0.04	0.75	0.86
32	A"	275	275	0.13	3.89	0.75	0.86
33	A"	115	115	0.42	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.053	-0.315
C3	-0.769	-1.667
C4	0.554	-2.103
C5	1.597	-1.191
C6	1.317	0.169
N7	-0.187	2.017
O8	-1.303	2.384
H9	-2.066	0.045
H10	-1.572	-2.385
H11	0.767	-3.159
H12	2.619	-1.533
H13	2.104	0.904

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3921	2.3896	2.7548	2.3964	1.3843	1.4339	2.2124	2.1381	3.3701	3.8327	3.3746	2.1261
C2	1.3921		1.3809	2.4035	2.7906	2.4182	2.4880	2.7108	1.0754	2.1342	3.3764	3.8677	3.3836
C3	2.3896	1.3809		1.3934	2.4136	2.7783	3.7298	4.0857	2.1473	1.0774	2.1419	3.3902	3.8550
C4	2.7548	2.4035	1.3934		1.3853	2.3958	4.1863	4.8558	3.3878	2.1448	1.0779	2.1413	3.3824
C5	2.3964	2.7906	2.4136	1.3853		1.3880	3.6710	4.6031	3.8658	3.3866	2.1366	1.0771	2.1551
C6	1.3843	2.4182	2.7783	2.3958	1.3880		2.3832	3.4307	3.3849	3.8557	3.3731	2.1425	1.0770
N7	1.4339	2.4880	3.7298	4.1863	3.6710	2.3832		1.1742	2.7241	4.6153	5.2640	4.5252	2.5471
O8	2.2124	2.7108	4.0857	4.8558	4.6031	3.4307	1.1742		2.4606	4.7769	5.9172	5.5425	3.7140
H9	2.1381	1.0754	2.1473	3.3878	3.8658	3.3849	2.7241	2.4606		2.4798	4.2769	4.9429	4.2572
H10	3.3701	2.1342	1.0774	2.1448	3.3866	3.8557	4.6153	4.7769	2.4798		2.4636	4.2760	4.9324
H11	3.8327	3.3764	2.1419	1.0779	2.1366	3.3731	5.2640	5.9172	4.2769	2.4636		2.4643	4.2776
H12	3.3746	3.8677	3.3902	2.1413	1.0771	2.1425	4.5252	5.5425	4.9429	4.2760	2.4643		2.4909
H13	2.1261	3.3836	3.8550	3.3824	2.1551	1.0770	2.5471	3.7140	4.2572	4.9324	4.2776	2.4909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.029	C1	C2	H9	119.563
C1	C6	C5	119.629	C1	C6	H13	118.965
C1	N7	O8	115.691	C2	C1	C6	121.150
C2	C1	N7	123.377	C2	C3	C4	120.080
C2	C3	H10	119.988	C3	C2	H9	121.408
C3	C4	C5	120.600	C3	C4	H11	119.611
C4	C3	H10	119.933	C4	C5	C6	119.512
C4	C5	H12	120.301	C5	C4	H11	119.790
C5	C6	H13	121.406	C6	C1	N7	115.473
C6	C5	H12	120.187

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)