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	hartrees
Energy at 0K	-361.139883
Energy at 298.15K
HF Energy	-361.139883
Nuclear repulsion energy	321.815285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3121	14.32
2	A'	3133	3115	11.29
3	A'	3126	3108	3.11
4	A'	3121	3103	2.71
5	A'	3111	3093	1.07
6	A'	1611	1601	1.87
7	A'	1602	1593	1.60
8	A'	1534	1525	160.97
9	A'	1445	1437	7.38
10	A'	1431	1423	36.21
11	A'	1390	1382	12.19
12	A'	1272	1265	6.00
13	A'	1149	1143	25.01
14	A'	1137	1130	0.55
15	A'	1083	1077	123.38
16	A'	1053	1047	10.31
17	A'	1008	1002	7.38
18	A'	986	980	0.45
19	A'	807	802	37.68
20	A'	661	658	5.31
21	A'	598	595	0.08
22	A'	428	426	1.22
23	A'	245	243	2.23
24	A"	991	985	0.16
25	A"	974	968	0.01
26	A"	939	933	2.28
27	A"	845	840	0.00
28	A"	759	755	34.03
29	A"	680	676	21.37
30	A"	458	455	1.52
31	A"	403	401	0.00
32	A"	233	232	0.16
33	A"	117	117	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.057	-0.329
C3	-0.762	-1.693
C4	0.582	-2.123
C5	1.633	-1.191
C6	1.341	0.179
N7	-0.198	2.043
O8	-1.373	2.399
H9	-2.085	0.062
H10	-1.573	-2.436
H11	0.808	-3.200
H12	2.677	-1.536
H13	2.126	0.950

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4087	2.4188	2.7870	2.4254	1.4058	1.4545	2.2614	2.1542	3.4218	3.8871	3.4263	2.1543
C2	1.4087		1.3960	2.4301	2.8249	2.4510	2.5230	2.7462	1.1001	2.1697	3.4235	3.9243	3.4304
C3	2.4188	1.3960		1.4109	2.4474	2.8158	3.7790	4.1377	2.1981	1.1001	2.1758	3.4425	3.9151
C4	2.7870	2.4301	1.4109		1.4053	2.4245	4.2389	4.9268	3.4479	2.1778	1.1002	2.1758	3.4394
C5	2.4254	2.8249	2.4474	1.4053		1.4011	3.7166	4.6825	3.9238	3.4399	2.1720	1.0994	2.1968
C6	1.4058	2.4510	2.8158	2.4245	1.4011		2.4169	3.5060	3.4280	3.9158	3.4211	2.1747	1.1002
N7	1.4545	2.5230	3.7790	4.2389	3.7166	2.4169		1.2279	2.7365	4.6860	5.3388	4.5912	2.5684
O8	2.2614	2.7462	4.1377	4.9268	4.6825	3.5060	1.2279		2.4432	4.8394	6.0088	5.6472	3.7875
H9	2.1542	1.1001	2.1981	3.4479	3.9238	3.4280	2.7365	2.4432		2.5500	4.3600	5.0233	4.3040
H10	3.4218	2.1697	1.1001	2.1778	3.4399	3.9158	4.6860	4.8394	2.5500		2.5007	4.3445	5.0152
H11	3.8871	3.4235	2.1758	1.1002	2.1720	3.4211	5.3388	6.0088	4.3600	2.5007		2.5022	4.3542
H12	3.4263	3.9243	3.4425	2.1758	1.0994	2.1747	4.5912	5.6472	5.0233	4.3445	2.5022		2.5466
H13	2.1543	3.4304	3.9151	3.4394	2.1968	1.1002	2.5684	3.7875	4.3040	5.0152	4.3542	2.5466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.180	C1	C2	H9	117.814
C1	C6	C5	119.555	C1	C6	H13	118.042
C1	N7	O8	114.660	C2	C1	C6	121.115
C2	C1	N7	123.557	C2	C3	C4	119.939
C2	C3	H10	120.280	C3	C2	H9	123.006
C3	C4	C5	120.692	C3	C4	H11	119.598
C4	C3	H10	119.781	C4	C5	C6	119.519
C4	C5	H12	120.117	C5	C4	H11	119.710
C5	C6	H13	122.403	C6	C1	N7	115.329
C6	C5	H12	120.364

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/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	0.036
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
	1.098	-3.329	0.000	3.505
CHELPG
AIM
ESP

	x	y	z
x	13.053	-1.735	0.000
y	-1.735	15.721	0.000
z	0.000	0.000	4.218

<r²>	252.487
(<r²>)^1/2	15.890

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)