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	hartrees
Energy at 0K	-361.588151
Energy at 298.15K
HF Energy	-361.588151
Nuclear repulsion energy	323.301636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	257	249	1.84
2	?_a	247	239	0.31
3	A'	3212	3116	5.41
4	A'	3205	3110	8.55
5	A'	3196	3101	6.83
6	A'	3189	3094	5.98
7	A'	3179	3085	0.40
8	A'	1647	1598	12.68
9	A'	1633	1585	3.27
10	A'	1578	1531	203.22
11	A'	1484	1440	8.94
12	A'	1469	1426	36.24
13	A'	1372	1331	15.81
14	A'	1320	1281	7.41
15	A'	1191	1156	24.25
16	A'	1174	1139	1.50
17	A'	1128	1095	150.01
18	A'	1090	1058	4.82
19	A'	1032	1002	5.97
20	A'	1008	979	1.24
21	A'	831	806	36.15
22	A'	678	658	10.33
23	A'	620	601	0.17
24	A'	446	433	0.97
25	A"	1016	986	0.06
26	A"	995	966	0.01
27	A"	955	927	4.11
28	A"	854	828	0.01
29	A"	774	751	51.23
30	A"	696	675	31.90
31	A"	473	459	2.60
32	A"	420	407	0.00
33	A"	112	109	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.061	-0.322
C3	-0.771	-1.683
C4	0.565	-2.120
C5	1.616	-1.197
C6	1.334	0.171
N7	-0.182	2.030
O8	-1.340	2.410
H9	-2.085	0.048
H10	-1.580	-2.414
H11	0.782	-3.188
H12	2.649	-1.544
H13	2.125	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4049	2.4084	2.7766	2.4162	1.4006	1.4426	2.2524	2.1569	3.4019	3.8673	3.4077	2.1487
C2	1.4049		1.3913	2.4236	2.8164	2.4445	2.5112	2.7459	1.0891	2.1552	3.4077	3.9063	3.4193
C3	2.4084	1.3913		1.4052	2.4358	2.8041	3.7593	4.1318	2.1731	1.0904	2.1629	3.4229	3.8937
C4	2.7766	2.4236	1.4052		1.3986	2.4157	4.2163	4.9134	3.4234	2.1646	1.0907	2.1624	3.4171
C5	2.4162	2.8164	2.4358	1.3986		1.3967	3.6942	4.6633	3.9051	3.4196	2.1588	1.0899	2.1781
C6	1.4006	2.4445	2.8041	2.4157	1.3967		2.3986	3.4871	3.4210	3.8944	3.4039	2.1615	1.0902
N7	1.4426	2.5112	3.7593	4.2163	3.6942	2.3986		1.2188	2.7486	4.6588	5.3067	4.5596	2.5589
O8	2.2524	2.7459	4.1318	4.9134	4.6633	3.4871	1.2188		2.4770	4.8296	5.9867	5.6166	3.7706
H9	2.1569	1.0891	2.1731	3.4234	3.9051	3.4210	2.7486	2.4770		2.5129	4.3236	4.9950	4.2994
H10	3.4019	2.1552	1.0904	2.1646	3.4196	3.8944	4.6588	4.8296	2.5129		2.4855	4.3175	4.9841
H11	3.8673	3.4077	2.1629	1.0907	2.1588	3.4039	5.3067	5.9867	4.3236	2.4855		2.4879	4.3229
H12	3.4077	3.9063	3.4229	2.1624	1.0899	2.1615	4.5596	5.6166	4.9950	4.3175	2.4879		2.5203
H13	2.1487	3.4193	3.8937	3.4171	2.1781	1.0902	2.5589	3.7706	4.2994	4.9841	4.3229	2.5203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.928	C1	C2	H9	119.193
C1	C6	C5	119.485	C1	C6	H13	118.705
C1	N7	O8	115.375	C2	C1	C6	121.225
C2	C1	N7	123.736	C2	C3	C4	120.148
C2	C3	H10	120.072	C3	C2	H9	121.880
C3	C4	C5	120.626	C3	C4	H11	119.604
C4	C3	H10	119.780	C4	C5	C6	119.588
C4	C5	H12	120.168	C5	C4	H11	119.770
C5	C6	H13	121.810	C6	C1	N7	115.038
C6	C5	H12	120.245

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.468
2	C	1.001
3	C	0.740
4	C	0.644
5	C	0.759
6	C	0.722
7	N	-0.067
8	O	-0.545
9	H	-0.778
10	H	-0.739
11	H	-0.730
12	H	-0.719
13	H	-0.756

	x	y	z	Total
	1.184	-3.763	0.000	3.945
CHELPG
AIM
ESP

	x	y	z
x	14.005	-1.796	0.000
y	-1.796	17.204	0.001
z	0.000	0.001	7.141

<r²>	251.432
(<r²>)^1/2	15.857

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)