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	hartrees
Energy at 0K	-361.344285
Energy at 298.15K
HF Energy	-361.344285
Nuclear repulsion energy	323.480502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3095	11.77
2	A'	3266	3092	5.91
3	A'	3254	3081	7.71
4	A'	3247	3073	7.66
5	A'	3234	3061	0.69
6	A'	1682	1592	8.74
7	A'	1672	1583	4.26
8	A'	1555	1472	32.34
9	A'	1534	1452	18.77
10	A'	1483	1404	136.63
11	A'	1421	1345	18.92
12	A'	1377	1303	9.68
13	A'	1240	1174	19.58
14	A'	1229	1164	0.93
15	A'	1180	1117	136.55
16	A'	1128	1068	5.87
17	A'	1063	1007	4.58
18	A'	1044	988	1.36
19	A'	850	804	24.73
20	A'	693	656	14.48
21	A'	644	610	0.09
22	A'	463	439	0.14
23	A'	258	244	2.99
24	A"	1066	1009	0.28
25	A"	1043	988	0.09
26	A"	1001	948	5.87
27	A"	900	852	0.00
28	A"	809	766	65.61
29	A"	720	682	36.52
30	A"	494	468	2.46
31	A"	432	409	0.00
32	A"	262	248	0.41
33	A"	129	122	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.049	-0.331
C3	-0.749	-1.687
C4	0.588	-2.109
C5	1.629	-1.177
C6	1.334	0.184
N7	-0.199	2.018
O8	-1.388	2.391
H9	-2.068	0.034
H10	-1.546	-2.420
H11	0.815	-3.168
H12	2.659	-1.513
H13	2.110	0.941

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4008	2.4043	2.7697	2.4093	1.3972	1.4338	2.2673	2.1436	3.3910	3.8535	3.3946	2.1375
C2	1.4008		1.3887	2.4165	2.8084	2.4381	2.4977	2.7428	1.0828	2.1476	3.3949	3.8912	3.4048
C3	2.4043	1.3887		1.4019	2.4321	2.8001	3.7452	4.1274	2.1684	1.0833	2.1544	3.4122	3.8827
C4	2.7697	2.4165	1.4019		1.3971	2.4112	4.2008	4.9142	3.4127	2.1570	1.0838	2.1549	3.4079
C5	2.4093	2.8084	2.4321	1.3971		1.3927	3.6808	4.6725	3.8906	3.4101	2.1514	1.0829	2.1715
C6	1.3972	2.4381	2.8001	2.4112	1.3927		2.3902	3.5044	3.4059	3.8834	3.3925	2.1523	1.0832
N7	1.4338	2.4977	3.7452	4.2008	3.6808	2.3902		1.2462	2.7258	4.6379	5.2844	4.5419	2.5475
O8	2.2673	2.7428	4.1274	4.9142	4.6725	3.5044	1.2462		2.4530	4.8135	5.9799	5.6224	3.7864
H9	2.1436	1.0828	2.1684	3.4127	3.8906	3.4059	2.7258	2.4530		2.5090	4.3092	4.9735	4.2751
H10	3.3910	2.1476	1.0833	2.1570	3.4101	3.8834	4.6379	4.8135	2.5090		2.4772	4.3020	4.9660
H11	3.8535	3.3949	2.1544	1.0838	2.1514	3.3925	5.2844	5.9799	4.3092	2.4772		2.4782	4.3081
H12	3.3946	3.8912	3.4122	2.1549	1.0829	2.1523	4.5419	5.6224	4.9735	4.3020	2.4782		2.5137
H13	2.1375	3.4048	3.8827	3.4079	2.1715	1.0832	2.5475	3.7864	4.2751	4.9660	4.3081	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.062	C1	C2	H9	118.775
C1	C6	C5	119.443	C1	C6	H13	118.479
C1	N7	O8	115.386	C2	C1	C6	121.244
C2	C1	N7	123.562	C2	C3	C4	119.981
C2	C3	H10	120.130	C3	C2	H9	122.163
C3	C4	C5	120.665	C3	C4	H11	119.608
C4	C3	H10	119.889	C4	C5	C6	119.604
C4	C5	H12	120.135	C5	C4	H11	119.727
C5	C6	H13	122.077	C6	C1	N7	115.193
C6	C5	H12	120.260

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G

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	0.061
2	C	-0.077
3	C	-0.188
4	C	-0.140
5	C	-0.185
6	C	-0.105
7	N	-0.040
8	O	-0.302
9	H	0.212
10	H	0.187
11	H	0.185
12	H	0.187
13	H	0.204

	x	y	z	Total
	1.411	-4.143	0.000	4.377
CHELPG
AIM
ESP

	x	y	z
x	11.964	-1.884	0.000
y	-1.884	14.437	0.000
z	0.000	0.000	3.371

<r²>	250.245
(<r²>)^1/2	15.819

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)