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	hartrees
Energy at 0K	-361.623112
Energy at 298.15K
HF Energy	-361.623112
Nuclear repulsion energy	324.388180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3098	6.01
2	A'	3198	3090	14.90
3	A'	3188	3081	16.38
4	A'	3180	3073	10.81
5	A'	3168	3062	0.78
6	A'	1655	1599	11.97
7	A'	1640	1585	3.34
8	A'	1589	1535	178.21
9	A'	1507	1456	8.90
10	A'	1489	1439	34.46
11	A'	1361	1315	13.39
12	A'	1343	1298	8.22
13	A'	1200	1160	11.62
14	A'	1187	1147	1.23
15	A'	1129	1091	145.83
16	A'	1098	1061	6.26
17	A'	1038	1003	5.63
18	A'	1018	984	2.09
19	A'	832	804	36.38
20	A'	685	662	10.20
21	A'	627	606	0.14
22	A'	448	433	1.04
23	A'	259	250	2.24
24	A"	1015	981	0.61
25	A"	996	962	0.01
26	A"	963	931	4.22
27	A"	866	837	0.00
28	A"	780	754	56.21
29	A"	698	675	32.03
30	A"	476	460	2.71
31	A"	421	407	0.00
32	A"	248	239	0.09
33	A"	117	113	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.053	-0.325
C3	-0.763	-1.680
C4	0.569	-2.112
C5	1.615	-1.190
C6	1.329	0.172
N7	-0.190	2.027
O8	-1.345	2.397
H9	-2.070	0.047
H10	-1.567	-2.409
H11	0.789	-3.175
H12	2.644	-1.532
H13	2.111	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3993	2.4018	2.7684	2.4086	1.3951	1.4424	2.2468	2.1423	3.3898	3.8537	3.3949	2.1360
C2	1.3993		1.3862	2.4135	2.8042	2.4326	2.5051	2.7371	1.0836	2.1466	3.3932	3.8888	3.4009
C3	2.4018	1.3862		1.4003	2.4276	2.7937	3.7514	4.1184	2.1666	1.0850	2.1542	3.4099	3.8778
C4	2.7684	2.4135	1.4003		1.3941	2.4069	4.2081	4.8984	3.4103	2.1566	1.0853	2.1541	3.4044
C5	2.4086	2.8042	2.4276	1.3941		1.3915	3.6885	4.6504	3.8873	3.4071	2.1500	1.0846	2.1707
C6	1.3951	2.4326	2.7937	2.4069	1.3915		2.3974	3.4786	3.4014	3.8786	3.3901	2.1527	1.0847
N7	1.4424	2.5051	3.7514	4.2081	3.6885	2.3974		1.2134	2.7308	4.6447	5.2932	4.5496	2.5518
O8	2.2468	2.7371	4.1184	4.8984	4.6504	3.4786	1.2134		2.4588	4.8106	5.9663	5.5993	3.7574
H9	2.1423	1.0836	2.1666	3.4103	3.8873	3.4014	2.7308	2.4588		2.5071	4.3076	4.9719	4.2722
H10	3.3898	2.1466	1.0850	2.1566	3.4071	3.8786	4.6447	4.8106	2.5071		2.4769	4.3009	4.9628
H11	3.8537	3.3932	2.1542	1.0853	2.1500	3.3901	5.2932	5.9663	4.3076	2.4769		2.4779	4.3062
H12	3.3949	3.8888	3.4099	2.1541	1.0846	2.1527	4.5496	5.5993	4.9719	4.3009	2.4779		2.5128
H13	2.1360	3.4009	3.8778	3.4044	2.1707	1.0847	2.5518	3.7574	4.2722	4.9628	4.3062	2.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.143	C1	C2	H9	118.714
C1	C6	C5	119.615	C1	C6	H13	118.403
C1	N7	O8	115.292	C2	C1	C6	121.036
C2	C1	N7	123.656	C2	C3	C4	120.029
C2	C3	H10	120.110	C3	C2	H9	122.143
C3	C4	C5	120.631	C3	C4	H11	119.620
C4	C3	H10	119.861	C4	C5	C6	119.546
C4	C5	H12	120.184	C5	C4	H11	119.749
C5	C6	H13	121.982	C6	C1	N7	115.309
C6	C5	H12	120.270

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.037
2	C	-0.141
3	C	-0.195
4	C	-0.172
5	C	-0.194
6	C	-0.154
7	N	-0.025
8	O	-0.211
9	H	0.221
10	H	0.208
11	H	0.207
12	H	0.207
13	H	0.212

	x	y	z	Total
	1.166	-3.594	0.000	3.779
CHELPG
AIM
ESP

	x	y	z
x	12.617	-1.693	0.000
y	-1.693	15.139	0.000
z	0.000	0.000	4.587

<r²>	249.596
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)