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	hartrees
Energy at 0K	-361.139897
Energy at 298.15K
HF Energy	-361.139897
Nuclear repulsion energy	321.811667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3122	14.42
2	A'	3134	3115	11.44
3	A'	3127	3108	3.12
4	A'	3121	3103	2.17
5	A'	3111	3093	1.36
6	A'	1610	1601	2.04
7	A'	1602	1593	1.79
8	A'	1535	1526	161.42
9	A'	1445	1437	7.30
10	A'	1431	1423	35.76
11	A'	1389	1381	12.19
12	A'	1272	1265	6.01
13	A'	1149	1143	24.71
14	A'	1137	1130	0.54
15	A'	1083	1077	123.71
16	A'	1053	1047	10.21
17	A'	1008	1003	7.36
18	A'	986	980	0.43
19	A'	807	802	37.62
20	A'	662	658	5.25
21	A'	598	595	0.08
22	A'	428	426	1.21
23	A'	245	244	2.21
24	A"	991	985	0.16
25	A"	974	969	0.02
26	A"	939	933	2.24
27	A"	845	840	0.00
28	A"	760	755	34.10
29	A"	680	676	21.36
30	A"	458	455	1.51
31	A"	403	401	0.00
32	A"	234	232	0.16
33	A"	118	118	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.057	-0.329
C3	-0.763	-1.693
C4	0.581	-2.124
C5	1.633	-1.192
C6	1.340	0.179
N7	-0.197	2.043
O8	-1.372	2.400
H9	-2.086	0.062
H10	-1.574	-2.436
H11	0.807	-3.200
H12	2.676	-1.538
H13	2.126	0.949

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4087	2.4189	2.7870	2.4254	1.4057	1.4546	2.2615	2.1543	3.4217	3.8871	3.4263	2.1543
C2	1.4087		1.3960	2.4301	2.8249	2.4510	2.5233	2.7469	1.1001	2.1696	3.4235	3.9243	3.4304
C3	2.4189	1.3960		1.4108	2.4473	2.8158	3.7793	4.1385	2.1982	1.1001	2.1757	3.4424	3.9151
C4	2.7870	2.4301	1.4108		1.4053	2.4245	4.2389	4.9272	3.4479	2.1778	1.1001	2.1757	3.4393
C5	2.4254	2.8249	2.4473	1.4053		1.4012	3.7163	4.6825	3.9238	3.4399	2.1721	1.0994	2.1967
C6	1.4057	2.4510	2.8158	2.4245	1.4012		2.4165	3.5058	3.4280	3.9158	3.4212	2.1748	1.1002
N7	1.4546	2.5233	3.7793	4.2389	3.7163	2.4165		1.2279	2.7372	4.6862	5.3389	4.5909	2.5679
O8	2.2615	2.7469	4.1385	4.9272	4.6825	3.5058	1.2279		2.4444	4.8402	6.0092	5.6471	3.7871
H9	2.1543	1.1001	2.1982	3.4479	3.9238	3.4280	2.7372	2.4444		2.5498	4.3599	5.0232	4.3041
H10	3.4217	2.1696	1.1001	2.1778	3.4399	3.9158	4.6862	4.8402	2.5498		2.5007	4.3445	5.0152
H11	3.8871	3.4235	2.1757	1.1001	2.1721	3.4212	5.3389	6.0092	4.3599	2.5007		2.5022	4.3542
H12	3.4263	3.9243	3.4424	2.1757	1.0994	2.1748	4.5909	5.6471	5.0232	4.3445	2.5022		2.5465
H13	2.1543	3.4304	3.9151	3.4393	2.1967	1.1002	2.5679	3.7871	4.3041	5.0152	4.3542	2.5465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.179	C1	C2	H9	117.822
C1	C6	C5	119.557	C1	C6	H13	118.050
C1	N7	O8	114.667	C2	C1	C6	121.113
C2	C1	N7	123.584	C2	C3	C4	119.941
C2	C3	H10	120.268	C3	C2	H9	123.000
C3	C4	C5	120.691	C3	C4	H11	119.592
C4	C3	H10	119.792	C4	C5	C6	119.520
C4	C5	H12	120.109	C5	C4	H11	119.717
C5	C6	H13	122.393	C6	C1	N7	115.303
C6	C5	H12	120.371

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.024
2	C	0.081
3	C	0.035
4	C	0.037
5	C	0.035
6	C	0.076
7	N	-0.036
8	O	-0.159
9	H	-0.014
10	H	-0.005
11	H	-0.005
12	H	-0.006
13	H	-0.015

	x	y	z	Total
	1.096	-3.330	0.000	3.505
CHELPG
AIM
ESP

	x	y	z
x	13.051	-1.734	0.000
y	-1.734	15.724	0.000
z	0.000	0.000	4.218

<r²>	252.500
(<r²>)^1/2	15.890

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)