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	hartrees
Energy at 0K	-359.147328
Energy at 298.15K
HF Energy	-359.147328
Nuclear repulsion energy	323.542306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3139	5.79
2	A'	3251	3131	3.41
3	A'	3240	3121	4.14
4	A'	3232	3114	4.67
5	A'	3220	3102	0.35
6	A'	1650	1590	6.68
7	A'	1641	1581	9.17
8	A'	1536	1480	7.39
9	A'	1520	1464	16.30
10	A'	1387	1336	9.76
11	A'	1375	1325	15.93
12	A'	1354	1304	60.08
13	A'	1232	1187	0.88
14	A'	1231	1185	1.50
15	A'	1134	1092	127.68
16	A'	1116	1076	11.92
17	A'	1057	1018	9.84
18	A'	1042	1004	0.31
19	A'	820	789	33.99
20	A'	683	658	12.85
21	A'	652	628	0.04
22	A'	459	442	0.38
23	A'	264	254	2.77
24	A"	1082	1042	2.70
25	A"	1057	1019	0.00
26	A"	1012	975	7.54
27	A"	903	870	0.00
28	A"	818	788	48.85
29	A"	736	709	60.10
30	A"	500	481	4.54
31	A"	437	421	0.03
32	A"	261	252	0.06
33	A"	138	132	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.023	-0.344
C3	-0.705	-1.693
C4	0.638	-2.090
C5	1.658	-1.139
C6	1.336	0.214
N7	-0.247	2.029
O8	-1.481	2.315
H9	-2.042	0.021
H10	-1.490	-2.440
H11	0.885	-3.146
H12	2.695	-1.454
H13	2.099	0.983

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3953	2.4033	2.7693	2.4065	1.3925	1.4460	2.2627	2.1233	3.3895	3.8536	3.3913	2.1333
C2	1.3953		1.3855	2.4092	2.7962	2.4242	2.4976	2.6988	1.0825	2.1467	3.3894	3.8797	3.3926
C3	2.4033	1.3855		1.3999	2.4269	2.7931	3.7505	4.0826	2.1738	1.0839	2.1538	3.4081	3.8761
C4	2.7693	2.4092	1.3999		1.3949	2.4076	4.2136	4.8884	3.4112	2.1565	1.0843	2.1536	3.4032
C5	2.4065	2.7962	2.4269	1.3949		1.3908	3.6973	4.6680	3.8775	3.4065	2.1503	1.0835	2.1677
C6	1.3925	2.4242	2.7931	2.4076	1.3908		2.4090	3.5151	3.3835	3.8770	3.3898	2.1510	1.0835
N7	1.4460	2.4976	3.7505	4.2136	3.6973	2.4090		1.2673	2.6935	4.6389	5.2977	4.5594	2.5690
O8	2.2627	2.6988	4.0826	4.8884	4.6680	3.5151	1.2673		2.3613	4.7547	5.9517	5.6256	3.8206
H9	2.1233	1.0825	2.1738	3.4112	3.8775	3.3835	2.6935	2.3613		2.5217	4.3124	4.9610	4.2513
H10	3.3895	2.1467	1.0839	2.1565	3.4065	3.8770	4.6389	4.7547	2.5217		2.4785	4.2999	4.9600
H11	3.8536	3.3894	2.1538	1.0843	2.1503	3.3898	5.2977	5.9517	4.3124	2.4785		2.4775	4.3037
H12	3.3913	3.8797	3.4081	2.1536	1.0835	2.1510	4.5594	5.6256	4.9610	4.2999	2.4775		2.5086
H13	2.1333	3.3926	3.8761	3.4032	2.1677	1.0835	2.5690	3.8206	4.2513	4.9600	4.3037	2.5086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.598	C1	C2	H9	117.393
C1	C6	C5	119.684	C1	C6	H13	118.462
C1	N7	O8	112.845	C2	C1	C6	120.827
C2	C1	N7	123.044	C2	C3	C4	119.755
C2	C3	H10	120.269	C3	C2	H9	123.009
C3	C4	C5	120.539	C3	C4	H11	119.690
C4	C3	H10	119.976	C4	C5	C6	119.597
C4	C5	H12	120.148	C5	C4	H11	119.772
C5	C6	H13	121.855	C6	C1	N7	116.129
C6	C5	H12	120.255

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/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	C	0.151
2	C	-0.176
3	C	-0.225
4	C	-0.200
5	C	-0.225
6	C	-0.169
7	N	-0.095
8	O	-0.272
9	H	0.252
10	H	0.236
11	H	0.236
12	H	0.236
13	H	0.250

	x	y	z	Total
	1.342	-3.524	0.000	3.771
CHELPG
AIM
ESP

	x	y	z
x	11.513	-1.765	0.000
y	-1.765	13.398	0.000
z	0.000	0.000	2.746

<r²>	249.225
(<r²>)^1/2	15.787

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)