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	hartrees
Energy at 0K	-361.184466
Energy at 298.15K
HF Energy	-360.807221
Nuclear repulsion energy	323.860665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3257	4.67
2	A'	3250	3250	9.99
3	A'	3241	3241	10.07
4	A'	3234	3234	6.96
5	A'	3223	3223	0.51
6	A'	1662	1662	2.25
7	A'	1659	1659	2.53
8	A'	1559	1559	85.92
9	A'	1518	1518	13.10
10	A'	1493	1493	67.06
11	A'	1402	1402	14.31
12	A'	1349	1349	8.11
13	A'	1213	1213	18.92
14	A'	1198	1198	0.76
15	A'	1151	1151	131.29
16	A'	1107	1107	4.42
17	A'	1047	1047	2.82
18	A'	1021	1021	1.11
19	A'	840	840	29.93
20	A'	681	681	9.29
21	A'	625	625	0.06
22	A'	449	449	0.71
23	A'	261	261	2.35
24	A"	983	983	0.03
25	A"	979	979	0.03
26	A"	948	948	3.18
27	A"	868	868	0.00
28	A"	768	768	61.71
29	A"	659	659	6.35
30	A"	468	468	0.93
31	A"	416	416	0.00
32	A"	248	248	0.36
33	A"	115	115	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.052	-0.326
C3	-0.753	-1.683
C4	0.583	-2.109
C5	1.625	-1.180
C6	1.333	0.183
N7	-0.196	2.027
O8	-1.375	2.380
H9	-2.069	0.042
H10	-1.552	-2.415
H11	0.807	-3.169
H12	2.654	-1.518
H13	2.112	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4007	2.4025	2.7692	2.4095	1.3968	1.4415	2.2508	2.1428	3.3895	3.8529	3.3949	2.1384
C2	1.4007		1.3890	2.4183	2.8101	2.4390	2.5040	2.7261	1.0823	2.1475	3.3963	3.8930	3.4061
C3	2.4025	1.3890		1.4018	2.4309	2.7989	3.7512	4.1107	2.1702	1.0834	2.1543	3.4114	3.8816
C4	2.7692	2.4183	1.4018		1.3963	2.4113	4.2080	4.8975	3.4148	2.1562	1.0837	2.1544	3.4075
C5	2.4095	2.8101	2.4309	1.3963		1.3938	3.6879	4.6563	3.8918	3.4086	2.1507	1.0830	2.1719
C6	1.3968	2.4390	2.7989	2.4113	1.3938		2.3956	3.4880	3.4057	3.8823	3.3928	2.1534	1.0833
N7	1.4415	2.5040	3.7512	4.2080	3.6879	2.3956		1.2312	2.7290	4.6440	5.2915	4.5484	2.5518
O8	2.2508	2.7261	4.1107	4.8975	4.6563	3.4880	1.2312		2.4390	4.7987	5.9629	5.6066	3.7737
H9	2.1428	1.0823	2.1702	3.4148	3.8918	3.4057	2.7290	2.4390		2.5113	4.3111	4.9748	4.2754
H10	3.3895	2.1475	1.0834	2.1562	3.4086	3.8823	4.6440	4.7987	2.5113		2.4761	4.3007	4.9650
H11	3.8529	3.3963	2.1543	1.0837	2.1507	3.3928	5.2915	5.9629	4.3111	2.4761		2.4778	4.3079
H12	3.3949	3.8930	3.4114	2.1544	1.0830	2.1534	4.5484	5.6066	4.9748	4.3007	2.4778		2.5138
H13	2.1384	3.4061	3.8816	3.4075	2.1719	1.0833	2.5518	3.7737	4.2754	4.9650	4.3079	2.5138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.904	C1	C2	H9	118.747
C1	C6	C5	119.408	C1	C6	H13	118.584
C1	N7	O8	114.506	C2	C1	C6	121.353
C2	C1	N7	123.522	C2	C3	C4	120.106
C2	C3	H10	120.080	C3	C2	H9	122.349
C3	C4	C5	120.635	C3	C4	H11	119.620
C4	C3	H10	119.814	C4	C5	C6	119.594
C4	C5	H12	120.147	C5	C4	H11	119.746
C5	C6	H13	122.008	C6	C1	N7	115.126
C6	C5	H12	120.259

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/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	0.150
2	C	-0.071
3	C	-0.113
4	C	-0.083
5	C	-0.111
6	C	-0.076
7	N	-0.037
8	O	-0.276
9	H	0.136
10	H	0.118
11	H	0.116
12	H	0.118
13	H	0.130

	x	y	z	Total
	1.141	-3.435	0.000	3.620
CHELPG
AIM
ESP

	x	y	z
x	12.066	-1.708	0.000
y	-1.708	14.553	0.000
z	0.000	0.000	3.778

<r²>	249.438
(<r²>)^1/2	15.794

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)