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	hartrees
Energy at 0K	-359.392895
Energy at 298.15K
HF Energy	-359.392895
Nuclear repulsion energy	322.877742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3114	5.39
2	A'	3236	3105	4.78
3	A'	3225	3094	5.00
4	A'	3217	3086	5.07
5	A'	3205	3075	0.38
6	A'	1635	1569	7.48
7	A'	1627	1561	8.76
8	A'	1528	1466	6.65
9	A'	1512	1450	15.69
10	A'	1377	1322	4.00
11	A'	1364	1308	12.51
12	A'	1335	1281	64.99
13	A'	1228	1178	0.46
14	A'	1225	1176	0.93
15	A'	1120	1075	115.46
16	A'	1110	1065	26.11
17	A'	1050	1007	11.05
18	A'	1035	993	0.45
19	A'	810	777	36.41
20	A'	677	650	12.58
21	A'	647	621	0.04
22	A'	453	434	0.53
23	A'	259	249	2.70
24	A"	1073	1030	2.54
25	A"	1049	1007	0.01
26	A"	1005	964	7.57
27	A"	898	861	0.01
28	A"	812	779	49.52
29	A"	731	701	58.55
30	A"	495	475	4.30
31	A"	434	416	0.02
32	A"	258	247	0.07
33	A"	136	130	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.025	-0.346
C3	-0.707	-1.696
C4	0.637	-2.095
C5	1.660	-1.143
C6	1.339	0.212
N7	-0.244	2.035
O8	-1.483	2.324
H9	-2.044	0.018
H10	-1.493	-2.443
H11	0.885	-3.151
H12	2.697	-1.458
H13	2.103	0.980

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3976	2.4069	2.7740	2.4106	1.3950	1.4508	2.2705	2.1269	3.3937	3.8589	3.3958	2.1365
C2	1.3976		1.3873	2.4129	2.8004	2.4280	2.5054	2.7085	1.0829	2.1488	3.3936	3.8845	3.3972
C3	2.4069	1.3873		1.4018	2.4301	2.7969	3.7596	4.0941	2.1746	1.0845	2.1562	3.4120	3.8804
C4	2.7740	2.4129	1.4018		1.3969	2.4110	4.2229	4.9012	3.4143	2.1586	1.0849	2.1560	3.4066
C5	2.4106	2.8004	2.4301	1.3969		1.3927	3.7048	4.6797	3.8821	3.4103	2.1526	1.0841	2.1692
C6	1.3950	2.4280	2.7969	2.4110	1.3927		2.4142	3.5246	3.3885	3.8814	3.3937	2.1530	1.0840
N7	1.4508	2.5054	3.7596	4.2229	3.7048	2.4142		1.2726	2.7034	4.6487	5.3077	4.5666	2.5734
O8	2.2705	2.7085	4.0941	4.9012	4.6797	3.5246	1.2726		2.3726	4.7665	5.9651	5.6375	3.8300
H9	2.1269	1.0829	2.1746	3.4143	3.8821	3.3885	2.7034	2.3726		2.5221	4.3157	4.9662	4.2577
H10	3.3937	2.1488	1.0845	2.1586	3.4103	3.8814	4.6487	4.7665	2.5221		2.4809	4.3044	4.9649
H11	3.8589	3.3936	2.1562	1.0849	2.1526	3.3937	5.3077	5.9651	4.3157	2.4809		2.4804	4.3075
H12	3.3958	3.8845	3.4120	2.1560	1.0841	2.1530	4.5666	5.6375	4.9662	4.3044	2.4804		2.5098
H13	2.1365	3.3972	3.8804	3.4066	2.1692	1.0840	2.5734	3.8300	4.2577	4.9649	4.3075	2.5098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.602	C1	C2	H9	117.505
C1	C6	C5	119.703	C1	C6	H13	118.504
C1	N7	O8	112.795	C2	C1	C6	120.786
C2	C1	N7	123.170	C2	C3	C4	119.782
C2	C3	H10	120.261	C3	C2	H9	122.894
C3	C4	C5	120.523	C3	C4	H11	119.699
C4	C3	H10	119.956	C4	C5	C6	119.604
C4	C5	H12	120.158	C5	C4	H11	119.777
C5	C6	H13	121.793	C6	C1	N7	116.044
C6	C5	H12	120.237

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/3-21G*

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	0.153
2	C	-0.175
3	C	-0.222
4	C	-0.197
5	C	-0.222
6	C	-0.168
7	N	-0.097
8	O	-0.269
9	H	0.250
10	H	0.234
11	H	0.234
12	H	0.233
13	H	0.248

	x	y	z	Total
	1.344	-3.552	0.000	3.798
CHELPG
AIM
ESP

	x	y	z
x	11.581	-1.794	0.000
y	-1.794	13.549	0.000
z	0.000	0.000	2.756

<r²>	250.135
(<r²>)^1/2	15.816

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)