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	hartrees
Energy at 0K	-360.586481
Energy at 298.15K
HF Energy	-359.358826
Nuclear repulsion energy	322.268486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3127
2	A'	3251	3119
3	A'	3241	3110
4	A'	3233	3103
5	A'	3223	3093
6	A'	1655	1588
7	A'	1650	1583
8	A'	1545	1483
9	A'	1512	1451
10	A'	1487	1426
11	A'	1366	1311
12	A'	1345	1291
13	A'	1207	1158
14	A'	1192	1143
15	A'	1146	1100
16	A'	1102	1058
17	A'	1038	996
18	A'	1008	968
19	A'	826	792
20	A'	671	643
21	A'	618	593
22	A'	443	425
23	A'	258	248
24	A"	910	873
25	A"	898	862
26	A"	875	840
27	A"	824	791
28	A"	723	694
29	A"	430	412
30	A"	393	377
31	A"	374	359
32	A"	226	217
33	A"	84	81

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.060	-0.327
C3	-0.759	-1.691
C4	0.583	-2.122
C5	1.630	-1.189
C6	1.338	0.183
N7	-0.191	2.040
O8	-1.375	2.397
H9	-2.083	0.032
H10	-1.560	-2.422
H11	0.806	-3.183
H12	2.660	-1.526
H13	2.122	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4066	2.4114	2.7816	2.4186	1.4011	1.4547	2.2641	2.1583	3.3988	3.8662	3.4042	2.1480
C2	1.4066		1.3974	2.4336	2.8250	2.4519	2.5211	2.7413	1.0834	2.1541	3.4122	3.9091	3.4221
C3	2.4114	1.3974		1.4089	2.4407	2.8122	3.7739	4.1339	2.1727	1.0845	2.1620	3.4229	3.8964
C4	2.7816	2.4336	1.4089		1.4026	2.4255	4.2333	4.9245	3.4267	2.1634	1.0846	2.1613	3.4209
C5	2.4186	2.8250	2.4407	1.4026		1.4025	3.7070	4.6783	3.9081	3.4197	2.1581	1.0841	2.1784
C6	1.4011	2.4519	2.8122	2.4255	1.4025		2.4058	3.5018	3.4243	3.8966	3.4082	2.1606	1.0847
N7	1.4547	2.5211	3.7739	4.2333	3.7070	2.4058		1.2365	2.7589	4.6671	5.3177	4.5659	2.5639
O8	2.2641	2.7413	4.1339	4.9245	4.6783	3.5018	1.2365		2.4686	4.8221	5.9910	5.6278	3.7906
H9	2.1583	1.0834	2.1727	3.4267	3.9081	3.4243	2.7589	2.4686		2.5086	4.3219	4.9922	4.2999
H10	3.3988	2.1541	1.0845	2.1634	3.4197	3.8966	4.6671	4.8221	2.5086		2.4850	4.3141	4.9809
H11	3.8662	3.4122	2.1620	1.0846	2.1581	3.4082	5.3177	5.9910	4.3219	2.4850		2.4872	4.3218
H12	3.4042	3.9091	3.4229	2.1613	1.0841	2.1606	4.5659	5.6278	4.9922	4.3141	2.4872		2.5176
H13	2.1480	3.4221	3.8964	3.4209	2.1784	1.0847	2.5639	3.7906	4.2999	4.9809	4.3218	2.5176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.625	C1	C2	H9	119.607
C1	C6	C5	119.234	C1	C6	H13	119.004
C1	N7	O8	114.311	C2	C1	C6	121.681
C2	C1	N7	123.540	C2	C3	C4	120.275
C2	C3	H10	119.911	C3	C2	H9	121.768
C3	C4	C5	120.488	C3	C4	H11	119.675
C4	C3	H10	119.814	C4	C5	C6	119.697
C4	C5	H12	120.183	C5	C4	H11	119.837
C5	C6	H13	121.763	C6	C1	N7	114.778
C6	C5	H12	120.121

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD(T)/6-31+G**

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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: CCSD(T)/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)