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	hartrees
Energy at 0K	-361.514868
Energy at 298.15K
HF Energy	-361.514868
Nuclear repulsion energy	325.662891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3067	7.59
2	A'	3201	3064	6.35
3	A'	3191	3054	4.77
4	A'	3184	3048	5.10
5	A'	3171	3036	0.37
6	A'	1664	1593	35.36
7	A'	1644	1574	2.57
8	A'	1600	1532	182.55
9	A'	1499	1435	8.29
10	A'	1485	1422	29.78
11	A'	1376	1318	14.62
12	A'	1330	1273	7.22
13	A'	1195	1144	18.25
14	A'	1180	1130	1.40
15	A'	1126	1078	154.87
16	A'	1095	1048	7.16
17	A'	1038	993	4.11
18	A'	984	942	0.34
19	A'	829	793	35.77
20	A'	680	651	8.76
21	A'	617	590	0.11
22	A'	447	428	1.16
23	A'	255	244	1.90
24	A"	1022	978	0.01
25	A"	1009	966	0.01
26	A"	963	922	4.04
27	A"	865	828	0.01
28	A"	773	740	66.66
29	A"	675	646	16.22
30	A"	468	448	2.36
31	A"	415	397	0.00
32	A"	245	235	0.32
33	A"	110	105	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.052	-0.321
C3	-0.763	-1.672
C4	0.563	-2.104
C5	1.606	-1.187
C6	1.324	0.171
N7	-0.186	2.017
O8	-1.332	2.390
H9	-2.070	0.049
H10	-1.566	-2.399
H11	0.781	-3.165
H12	2.633	-1.531
H13	2.108	0.919

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3940	2.3900	2.7553	2.3976	1.3901	1.4359	2.2372	2.1399	3.3771	3.8387	3.3828	2.1326
C2	1.3940		1.3812	2.4059	2.7958	2.4269	2.4937	2.7260	1.0825	2.1404	3.3835	3.8786	3.3945
C3	2.3900	1.3812		1.3951	2.4184	2.7842	3.7337	4.1018	2.1604	1.0832	2.1479	3.3989	3.8669
C4	2.7553	2.4059	1.3951		1.3886	2.3985	4.1884	4.8777	3.4010	2.1496	1.0834	2.1474	3.3946
C5	2.3976	2.7958	2.4184	1.3886		1.3866	3.6709	4.6295	3.8779	3.3957	2.1438	1.0828	2.1649
C6	1.3901	2.4269	2.7842	2.3985	1.3866		2.3851	3.4619	3.3960	3.8673	3.3800	2.1466	1.0834
N7	1.4359	2.4937	3.7337	4.1884	3.6709	2.3851		1.2061	2.7245	4.6268	5.2717	4.5312	2.5424
O8	2.2372	2.7260	4.1018	4.8777	4.6295	3.4619	1.2061		2.4547	4.7951	5.9439	5.5767	3.7413
H9	2.1399	1.0825	2.1604	3.4010	3.8779	3.3960	2.7245	2.4547		2.4993	4.2959	4.9607	4.2667
H10	3.3771	2.1404	1.0832	2.1496	3.3957	3.8673	4.6268	4.7951	2.4993		2.4684	4.2876	4.9502
H11	3.8387	3.3835	2.1479	1.0834	2.1438	3.3800	5.2717	5.9439	4.2959	2.4684		2.4703	4.2946
H12	3.3828	3.8786	3.3989	2.1474	1.0828	2.1466	4.5312	5.5767	4.9607	4.2876	2.4703		2.5057
H13	2.1326	3.3945	3.8669	3.3946	2.1649	1.0834	2.5424	3.7413	4.2667	4.9502	4.2946	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.905	C1	C2	H9	119.019
C1	C6	C5	119.424	C1	C6	H13	118.606
C1	N7	O8	115.455	C2	C1	C6	121.317
C2	C1	N7	123.565	C2	C3	C4	120.129
C2	C3	H10	120.092	C3	C2	H9	122.075
C3	C4	C5	120.629	C3	C4	H11	119.607
C4	C3	H10	119.779	C4	C5	C6	119.596
C4	C5	H12	120.152	C5	C4	H11	119.764
C5	C6	H13	121.970	C6	C1	N7	115.118
C6	C5	H12	120.252

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.566
2	C	-0.028
3	C	0.089
4	C	-0.212
5	C	0.033
6	C	-0.315
7	N	-0.472
8	O	-0.286
9	H	0.144
10	H	0.115
11	H	0.113
12	H	0.116
13	H	0.135

	x	y	z	Total
	1.127	-3.648	0.000	3.818
CHELPG
AIM
ESP

	x	y	z
x	13.573	-1.708	0.000
y	-1.708	16.616	0.000
z	0.000	0.000	6.978

<r²>	247.785
(<r²>)^1/2	15.741

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)