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	hartrees
Energy at 0K	-359.427779
Energy at 298.15K
HF Energy	-359.427779
Nuclear repulsion energy	327.521435

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'	3377	3068	2.74	85.03	0.21	0.34
2	A'	3360	3053	9.98	180.53	0.15	0.26
3	A'	3349	3043	17.51	58.99	0.29	0.45
4	A'	3340	3035	10.34	105.87	0.72	0.84
5	A'	3326	3022	0.63	49.54	0.75	0.86
6	A'	1928	1752	195.72	83.50	0.31	0.47
7	A'	1787	1623	3.12	43.31	0.48	0.65
8	A'	1773	1611	45.19	69.48	0.52	0.68
9	A'	1639	1489	1.00	4.50	0.30	0.46
10	A'	1606	1459	17.42	2.01	0.51	0.68
11	A'	1449	1317	6.79	1.05	0.37	0.54
12	A'	1344	1221	12.70	0.20	0.71	0.83
13	A'	1296	1177	29.08	28.54	0.29	0.45
14	A'	1251	1137	55.50	36.38	0.19	0.32
15	A'	1220	1108	21.91	11.01	0.74	0.85
16	A'	1162	1056	0.84	0.79	0.65	0.79
17	A'	1109	1008	2.21	6.24	0.09	0.17
18	A'	1083	984	1.10	34.25	0.09	0.17
19	A'	900	817	21.33	7.67	0.35	0.52
20	A'	730	664	15.37	3.89	0.17	0.28
21	A'	670	609	0.04	7.14	0.75	0.86
22	A'	483	439	0.14	2.77	0.32	0.49
23	A'	284	258	2.62	2.51	0.46	0.63
24	A"	1130	1027	0.09	0.46	0.75	0.86
25	A"	1118	1015	0.01	0.12	0.75	0.86
26	A"	1072	974	5.59	0.51	0.75	0.86
27	A"	957	869	0.00	0.26	0.75	0.86
28	A"	854	776	69.10	0.56	0.75	0.86
29	A"	756	686	30.76	0.41	0.75	0.86
30	A"	523	476	4.07	0.43	0.75	0.86
31	A"	460	418	0.03	0.01	0.75	0.86
32	A"	274	249	0.02	3.47	0.75	0.86
33	A"	112	101	0.37	0.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.050	-0.317
C3	-0.766	-1.666
C4	0.556	-2.100
C5	1.596	-1.189
C6	1.314	0.168
N7	-0.189	2.017
O8	-1.304	2.382
H9	-2.061	0.042
H10	-1.566	-2.383
H11	0.769	-3.154
H12	2.615	-1.529
H13	2.098	0.904

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3894	2.3854	2.7504	2.3920	1.3813	1.4360	2.2133	2.1335	3.3633	3.8258	3.3678	2.1209
C2	1.3894		1.3786	2.3997	2.7854	2.4134	2.4871	2.7107	1.0728	2.1298	3.3704	3.8599	3.3761
C3	2.3854	1.3786		1.3911	2.4090	2.7732	3.7274	4.0833	2.1431	1.0748	2.1380	3.3833	3.8475
C4	2.7504	2.3997	1.3911		1.3827	2.3921	4.1840	4.8526	3.3816	2.1407	1.0754	2.1368	3.3766
C5	2.3920	2.7854	2.4090	1.3827		1.3860	3.6691	4.5996	3.8580	3.3798	2.1323	1.0746	2.1519
C6	1.3813	2.4134	2.7732	2.3921	1.3860		2.3828	3.4284	3.3777	3.8480	3.3672	2.1383	1.0746
N7	1.4360	2.4871	3.7274	4.1840	3.6691	2.3828		1.1726	2.7210	4.6103	5.2592	4.5207	2.5440
O8	2.2133	2.7107	4.0833	4.8526	4.5996	3.4284	1.1726		2.4598	4.7723	5.9116	5.5363	3.7091
H9	2.1335	1.0728	2.1431	3.3816	3.8580	3.3777	2.7210	2.4598		2.4747	4.2688	4.9325	4.2474
H10	3.3633	2.1298	1.0748	2.1407	3.3798	3.8480	4.6103	4.7723	2.4747		2.4592	4.2673	4.9223
H11	3.8258	3.3704	2.1380	1.0754	2.1323	3.3672	5.2592	5.9116	4.2688	2.4592		2.4594	4.2700
H12	3.3678	3.8599	3.3833	2.1368	1.0746	2.1383	4.5207	5.5363	4.9325	4.2673	2.4594		2.4869
H13	2.1209	3.3761	3.8475	3.3766	2.1519	1.0746	2.5440	3.7091	4.2474	4.9223	4.2700	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.033	C1	C2	H9	119.558
C1	C6	C5	119.623	C1	C6	H13	118.912
C1	N7	O8	115.725	C2	C1	C6	121.158
C2	C1	N7	123.346	C2	C3	C4	120.091
C2	C3	H10	119.973	C3	C2	H9	121.408
C3	C4	C5	120.562	C3	C4	H11	119.634
C4	C3	H10	119.935	C4	C5	C6	119.532
C4	C5	H12	120.304	C5	C4	H11	119.804
C5	C6	H13	121.465	C6	C1	N7	115.497
C6	C5	H12	120.164

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/6-311G**

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	C	-0.016
2	C	-0.006
3	C	-0.105
4	C	-0.069
5	C	-0.104
6	C	-0.025
7	N	0.015
8	O	-0.272
9	H	0.132
10	H	0.110
11	H	0.110
12	H	0.109
13	H	0.120

	x	y	z	Total
	1.134	-3.291	0.000	3.481
CHELPG
AIM
ESP

	x	y	z
x	11.952	-1.378	0.000
y	-1.378	13.386	0.000
z	0.000	0.000	4.676

<r²>	246.065
(<r²>)^1/2	15.686

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)