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	hartrees
Energy at 0K	-359.368920
Energy at 298.15K
HF Energy	-359.368920
Nuclear repulsion energy	323.140701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3123	3.97
2	A'	3244	3110	3.35
3	A'	3227	3094	1.05
4	A'	3165	3035	1.88
5	A'	3162	3031	0.05
6	A'	1655	1587	0.71
7	A'	1650	1582	10.03
8	A'	1541	1478	9.42
9	A'	1522	1459	15.40
10	A'	1427	1368	60.62
11	A'	1370	1313	14.89
12	A'	1327	1272	11.85
13	A'	1229	1178	1.52
14	A'	1224	1174	1.36
15	A'	1139	1092	105.60
16	A'	1117	1071	6.35
17	A'	1057	1013	5.40
18	A'	1041	998	0.18
19	A'	817	784	34.28
20	A'	682	654	13.35
21	A'	651	624	0.03
22	A'	457	438	0.31
23	A'	271	260	2.86
24	A"	1097	1052	2.98
25	A"	1076	1031	0.86
26	A"	1023	980	4.41
27	A"	907	869	0.59
28	A"	820	787	53.38
29	A"	739	708	53.81
30	A"	503	482	5.87
31	A"	430	412	0.24
32	A"	274	262	0.02
33	A"	134	128	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.022	-0.348
C3	-0.697	-1.699
C4	0.648	-2.091
C5	1.666	-1.135
C6	1.339	0.221
N7	-0.261	2.040
O8	-1.494	2.307
H9	-2.042	0.010
H10	-1.480	-2.446
H11	0.899	-3.145
H12	2.703	-1.445
H13	2.098	0.992

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3944	2.4031	2.7686	2.4056	1.3916	1.4619	2.2673	2.1263	3.3881	3.8523	3.3900	2.1341
C2	1.3944		1.3892	2.4135	2.8002	2.4278	2.5057	2.6962	1.0816	2.1482	3.3932	3.8832	3.3954
C3	2.4031	1.3892		1.4010	2.4292	2.7977	3.7635	4.0838	2.1746	1.0828	2.1542	3.4100	3.8801
C4	2.7686	2.4135	1.4010		1.3963	2.4122	4.2289	4.8911	3.4132	2.1575	1.0837	2.1546	3.4071
C5	2.4056	2.8002	2.4292	1.3963		1.3941	3.7130	4.6717	3.8807	3.4084	2.1512	1.0830	2.1706
C6	1.3916	2.4278	2.7977	2.4122	1.3941		2.4220	3.5176	3.3875	3.8805	3.3938	2.1529	1.0829
N7	1.4619	2.5057	3.7635	4.2289	3.7130	2.4220		1.2616	2.7006	4.6489	5.3125	4.5743	2.5806
O8	2.2673	2.6962	4.0838	4.8911	4.6717	3.5176	1.2616		2.3614	4.7534	5.9537	5.6291	3.8245
H9	2.1263	1.0816	2.1746	3.4132	3.8807	3.3875	2.7006	2.3614		2.5201	4.3136	4.9637	4.2554
H10	3.3881	2.1482	1.0828	2.1575	3.4084	3.8805	4.6489	4.7534	2.5201		2.4799	4.3018	4.9628
H11	3.8523	3.3932	2.1542	1.0837	2.1512	3.3938	5.3125	5.9537	4.3136	2.4799		2.4788	4.3073
H12	3.3900	3.8832	3.4100	2.1546	1.0830	2.1529	4.5743	5.6291	4.9637	4.3018	2.4788		2.5111
H13	2.1341	3.3954	3.8801	3.4071	2.1706	1.0829	2.5806	3.8245	4.2554	4.9628	4.3073	2.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.370	C1	C2	H9	117.801
C1	C6	C5	119.440	C1	C6	H13	118.660
C1	N7	O8	112.506	C2	C1	C6	121.248
C2	C1	N7	122.607	C2	C3	C4	119.760
C2	C3	H10	120.181	C3	C2	H9	122.830
C3	C4	C5	120.545	C3	C4	H11	119.676
C4	C3	H10	120.059	C4	C5	C6	119.636
C4	C5	H12	120.167	C5	C4	H11	119.780
C5	C6	H13	121.899	C6	C1	N7	116.145
C6	C5	H12	120.197

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/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	0.121
2	C	-0.170
3	C	-0.212
4	C	-0.195
5	C	-0.212
6	C	-0.160
7	N	-0.062
8	O	-0.274
9	H	0.245
10	H	0.227
11	H	0.226
12	H	0.226
13	H	0.239

	x	y	z	Total
	1.318	-3.330	0.000	3.581
CHELPG
AIM
ESP

	x	y	z
x	11.404	-1.600	0.000
y	-1.600	12.849	0.000
z	0.000	0.000	2.706

<r²>	250.067
(<r²>)^1/2	15.814

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)