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	hartrees
Energy at 0K	-361.390840
Energy at 298.15K
HF Energy	-361.390840
Nuclear repulsion energy	325.478044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3094	4.05
2	A'	3249	3084	11.70
3	A'	3239	3075	11.35
4	A'	3233	3069	5.59
5	A'	3221	3058	0.60
6	A'	1706	1620	45.87
7	A'	1684	1599	1.55
8	A'	1644	1561	153.56
9	A'	1525	1448	5.95
10	A'	1512	1435	21.80
11	A'	1406	1335	13.50
12	A'	1342	1274	5.96
13	A'	1213	1152	28.74
14	A'	1195	1134	0.98
15	A'	1153	1095	118.84
16	A'	1110	1054	5.41
17	A'	1053	1000	3.84
18	A'	1020	968	0.28
19	A'	845	802	30.21
20	A'	682	647	8.97
21	A'	616	585	0.03
22	A'	448	426	0.61
23	A'	257	244	2.49
24	A"	1023	971	0.18
25	A"	1002	951	0.03
26	A"	967	918	3.94
27	A"	875	830	0.00
28	A"	782	742	54.21
29	A"	697	662	18.75
30	A"	473	449	1.27
31	A"	419	398	0.00
32	A"	251	238	0.25
33	A"	118	112	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.049	-0.322
C3	-0.756	-1.674
C4	0.573	-2.100
C5	1.615	-1.179
C6	1.327	0.179
N7	-0.193	2.019
O8	-1.353	2.372
H9	-2.066	0.051
H10	-1.558	-2.404
H11	0.794	-3.162
H12	2.643	-1.521
H13	2.107	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3945	2.3929	2.7568	2.3996	1.3906	1.4361	2.2325	2.1368	3.3805	3.8414	3.3863	2.1334
C2	1.3945		1.3831	2.4069	2.7980	2.4279	2.4932	2.7115	1.0833	2.1428	3.3855	3.8818	3.3960
C3	2.3929	1.3831		1.3959	2.4217	2.7875	3.7360	4.0899	2.1660	1.0842	2.1487	3.4025	3.8711
C4	2.7568	2.4069	1.3959		1.3904	2.4005	4.1904	4.8695	3.4049	2.1525	1.0845	2.1494	3.3977
C5	2.3996	2.7980	2.4217	1.3904		1.3881	3.6739	4.6277	3.8806	3.4006	2.1463	1.0838	2.1672
C6	1.3906	2.4279	2.7875	2.4005	1.3881		2.3868	3.4625	3.3950	3.8717	3.3833	2.1499	1.0842
N7	1.4361	2.4932	3.7360	4.1904	3.6739	2.3868		1.2121	2.7170	4.6289	5.2747	4.5361	2.5444
O8	2.2325	2.7115	4.0899	4.8695	4.6277	3.4625	1.2121		2.4283	4.7804	5.9361	5.5786	3.7477
H9	2.1368	1.0833	2.1660	3.4049	3.8806	3.3950	2.7170	2.4283		2.5069	4.3015	4.9644	4.2649
H10	3.3805	2.1428	1.0842	2.1525	3.4006	3.8717	4.6289	4.7804	2.5069		2.4709	4.2927	4.9553
H11	3.8414	3.3855	2.1487	1.0845	2.1463	3.3833	5.2747	5.9361	4.3015	2.4709		2.4726	4.2991
H12	3.3863	3.8818	3.4025	2.1494	1.0838	2.1499	4.5361	5.5786	4.9644	4.2927	2.4726		2.5102
H13	2.1334	3.3960	3.8711	3.3977	2.1672	1.0842	2.5444	3.7477	4.2649	4.9553	4.2991	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.969	C1	C2	H9	118.641
C1	C6	C5	119.443	C1	C6	H13	118.570
C1	N7	O8	114.655	C2	C1	C6	121.329
C2	C1	N7	123.470	C2	C3	C4	120.017
C2	C3	H10	120.076	C3	C2	H9	122.391
C3	C4	C5	120.717	C3	C4	H11	119.520
C4	C3	H10	119.907	C4	C5	C6	119.526
C4	C5	H12	120.119	C5	C4	H11	119.763
C5	C6	H13	121.987	C6	C1	N7	115.202
C6	C5	H12	120.355

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/6-31G*

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	0.164
2	C	-0.128
3	C	-0.174
4	C	-0.137
5	C	-0.170
6	C	-0.138
7	N	-0.034
8	O	-0.285
9	H	0.193
10	H	0.174
11	H	0.173
12	H	0.174
13	H	0.186

	x	y	z	Total
	1.153	-3.462	0.000	3.649
CHELPG
AIM
ESP

	x	y	z
x	11.968	-1.649	0.000
y	-1.649	14.400	0.000
z	0.000	0.000	3.761

<r²>	247.012
(<r²>)^1/2	15.717

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)