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	hartrees
Energy at 0K	-359.116096
Energy at 298.15K
HF Energy	-359.116096
Nuclear repulsion energy	323.419630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3129	5.78
2	A'	3250	3121	3.42
3	A'	3239	3110	3.75
4	A'	3231	3103	4.32
5	A'	3219	3092	0.33
6	A'	1651	1585	6.02
7	A'	1642	1577	9.51
8	A'	1535	1475	7.34
9	A'	1519	1459	16.18
10	A'	1387	1332	13.68
11	A'	1374	1319	16.96
12	A'	1356	1302	55.42
13	A'	1231	1183	0.87
14	A'	1230	1181	1.58
15	A'	1133	1088	126.90
16	A'	1116	1071	12.08
17	A'	1056	1014	9.43
18	A'	1041	1000	0.29
19	A'	818	786	34.60
20	A'	682	655	12.65
21	A'	650	624	0.02
22	A'	457	439	0.42
23	A'	262	252	2.76
24	A"	1082	1039	2.67
25	A"	1058	1016	0.00
26	A"	1013	973	7.61
27	A"	904	868	0.00
28	A"	817	785	50.66
29	A"	735	706	60.31
30	A"	499	479	4.69
31	A"	436	419	0.03
32	A"	261	251	0.06
33	A"	137	132	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	-1.023	-0.345
C3	-0.705	-1.694
C4	0.638	-2.091
C5	1.659	-1.140
C6	1.337	0.214
N7	-0.247	2.031
O8	-1.482	2.315
H9	-2.042	0.021
H10	-1.491	-2.441
H11	0.886	-3.147
H12	2.696	-1.454
H13	2.100	0.984

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3955	2.4038	2.7698	2.4070	1.3928	1.4479	2.2634	2.1243	3.3904	3.8545	3.3922	2.1341
C2	1.3955		1.3862	2.4101	2.7974	2.4252	2.4994	2.6991	1.0828	2.1475	3.3907	3.8812	3.3939
C3	2.4038	1.3862		1.4002	2.4277	2.7943	3.7530	4.0835	2.1746	1.0842	2.1544	3.4092	3.8775
C4	2.7698	2.4101	1.4002		1.3954	2.4085	4.2160	4.8895	3.4122	2.1572	1.0847	2.1543	3.4044
C5	2.4070	2.7974	2.4277	1.3954		1.3914	3.6995	4.6691	3.8790	3.4077	2.1509	1.0838	2.1686
C6	1.3928	2.4252	2.7943	2.4085	1.3914		2.4105	3.5158	3.3849	3.8784	3.3910	2.1518	1.0838
N7	1.4479	2.4994	3.7530	4.2160	3.6995	2.4105		1.2673	2.6956	4.6415	5.3005	4.5617	2.5702
O8	2.2634	2.6991	4.0835	4.8895	4.6691	3.5158	1.2673		2.3619	4.7557	5.9532	5.6271	3.8216
H9	2.1243	1.0828	2.1746	3.4122	3.8790	3.3849	2.6956	2.3619		2.5223	4.3137	4.9628	4.2530
H10	3.3904	2.1475	1.0842	2.1572	3.4077	3.8784	4.6415	4.7557	2.5223		2.4793	4.3014	4.9617
H11	3.8545	3.3907	2.1544	1.0847	2.1509	3.3910	5.3005	5.9532	4.3137	2.4793		2.4783	4.3052
H12	3.3922	3.8812	3.4092	2.1543	1.0838	2.1518	4.5617	5.6271	4.9628	4.3014	2.4783		2.5095
H13	2.1341	3.3939	3.8775	3.4044	2.1686	1.0838	2.5702	3.8216	4.2530	4.9617	4.3052	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.572	C1	C2	H9	117.435
C1	C6	C5	119.661	C1	C6	H13	118.484
C1	N7	O8	112.764	C2	C1	C6	120.870
C2	C1	N7	123.033	C2	C3	C4	119.755
C2	C3	H10	120.261	C3	C2	H9	122.993
C3	C4	C5	120.547	C3	C4	H11	119.688
C4	C3	H10	119.984	C4	C5	C6	119.596
C4	C5	H12	120.152	C5	C4	H11	119.765
C5	C6	H13	121.856	C6	C1	N7	116.098
C6	C5	H12	120.252

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	0.147
2	C	-0.178
3	C	-0.229
4	C	-0.203
5	C	-0.228
6	C	-0.172
7	N	-0.093
8	O	-0.272
9	H	0.256
10	H	0.240
11	H	0.240
12	H	0.239
13	H	0.253

	x	y	z	Total
	1.336	-3.509	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	11.521	-1.755	0.000
y	-1.755	13.379	0.000
z	0.000	0.000	2.750

<r²>	249.390
(<r²>)^1/2	15.792

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)