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	hartrees
Energy at 0K	-361.213980
Energy at 298.15K
HF Energy	-360.820914
Nuclear repulsion energy	323.578877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3094	5.52
2	A'	3248	3089	9.00
3	A'	3239	3080	7.79
4	A'	3232	3074	5.99
5	A'	3221	3063	0.46
6	A'	1652	1571	3.48
7	A'	1649	1568	1.86
8	A'	1547	1471	89.39
9	A'	1510	1436	17.90
10	A'	1483	1410	101.45
11	A'	1400	1332	18.43
12	A'	1347	1281	9.75
13	A'	1212	1152	22.94
14	A'	1195	1137	1.29
15	A'	1149	1093	155.37
16	A'	1106	1052	4.28
17	A'	1043	992	4.73
18	A'	1017	968	1.69
19	A'	838	797	32.82
20	A'	679	646	11.26
21	A'	624	593	0.11
22	A'	450	428	0.86
23	A'	259	247	1.91
24	A"	979	931	0.00
25	A"	976	928	0.15
26	A"	939	893	3.03
27	A"	857	815	0.02
28	A"	758	721	91.54
29	A"	629	598	5.99
30	A"	458	436	2.54
31	A"	411	391	0.00
32	A"	245	233	0.28
33	A"	107	102	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.058	-0.323
C3	-0.763	-1.682
C4	0.572	-2.115
C5	1.619	-1.190
C6	1.333	0.176
N7	-0.183	2.025
O8	-1.357	2.399
H9	-2.077	0.042
H10	-1.565	-2.410
H11	0.791	-3.176
H12	2.647	-1.531
H13	2.117	0.924

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4026	2.4040	2.7721	2.4121	1.3985	1.4386	2.2550	2.1501	3.3909	3.8558	3.3972	2.1419
C2	1.4026		1.3904	2.4221	2.8142	2.4429	2.5054	2.7385	1.0825	2.1480	3.3997	3.8972	3.4111
C3	2.4040	1.3904		1.4035	2.4328	2.8012	3.7517	4.1239	2.1676	1.0834	2.1559	3.4136	3.8842
C4	2.7721	2.4221	1.4035		1.3973	2.4138	4.2077	4.9085	3.4160	2.1574	1.0837	2.1555	3.4092
C5	2.4121	2.8142	2.4328	1.3973		1.3953	3.6855	4.6623	3.8964	3.4104	2.1520	1.0830	2.1719
C6	1.3985	2.4429	2.8012	2.4138	1.3953		2.3913	3.4897	3.4130	3.8845	3.3955	2.1543	1.0835
N7	1.4386	2.5054	3.7517	4.2077	3.6855	2.3913		1.2315	2.7417	4.6453	5.2911	4.5451	2.5497
O8	2.2550	2.7385	4.1239	4.9085	4.6623	3.4897	1.2315		2.4646	4.8140	5.9744	5.6106	3.7735
H9	2.1501	1.0825	2.1676	3.4160	3.8964	3.4130	2.7417	2.4646		2.5054	4.3107	4.9794	4.2856
H10	3.3909	2.1480	1.0834	2.1574	3.4104	3.8845	4.6453	4.8140	2.5054		2.4774	4.3029	4.9676
H11	3.8558	3.3997	2.1559	1.0837	2.1520	3.3955	5.2911	5.9744	4.3107	2.4774		2.4798	4.3094
H12	3.3972	3.8972	3.4136	2.1555	1.0830	2.1543	4.5451	5.6106	4.9794	4.3029	2.4798		2.5125
H13	2.1419	3.4111	3.8842	3.4092	2.1719	1.0835	2.5497	3.7735	4.2856	4.9676	4.3094	2.5125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.793	C1	C2	H9	119.245
C1	C6	C5	119.388	C1	C6	H13	118.748
C1	N7	O8	115.018	C2	C1	C6	121.405
C2	C1	N7	123.717	C2	C3	C4	120.205
C2	C3	H10	120.008	C3	C2	H9	121.963
C3	C4	C5	120.596	C3	C4	H11	119.624
C4	C3	H10	119.787	C4	C5	C6	119.613
C4	C5	H12	120.165	C5	C4	H11	119.780
C5	C6	H13	121.863	C6	C1	N7	114.879
C6	C5	H12	120.223

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)