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	hartrees
Energy at 0K	-359.418692
Energy at 298.15K
HF Energy	-359.418692
Nuclear repulsion energy	327.503303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3395	3070	3.59	82.73	0.21	0.35
2	A'	3377	3054	14.16	176.28	0.15	0.26
3	A'	3366	3044	26.51	63.91	0.27	0.43
4	A'	3356	3035	14.18	105.39	0.73	0.84
5	A'	3342	3023	0.76	49.93	0.75	0.86
6	A'	1928	1744	195.63	83.58	0.31	0.47
7	A'	1791	1620	4.36	47.80	0.48	0.64
8	A'	1777	1607	45.31	66.62	0.52	0.68
9	A'	1647	1490	0.98	4.49	0.30	0.46
10	A'	1612	1458	17.20	2.05	0.51	0.67
11	A'	1458	1319	6.70	1.04	0.37	0.54
12	A'	1351	1222	12.60	0.16	0.74	0.85
13	A'	1299	1175	25.43	25.38	0.30	0.46
14	A'	1256	1136	60.53	39.97	0.20	0.33
15	A'	1221	1105	22.39	10.89	0.74	0.85
16	A'	1165	1054	0.76	0.90	0.67	0.80
17	A'	1112	1006	2.14	5.67	0.09	0.17
18	A'	1085	981	1.21	34.45	0.09	0.17
19	A'	900	814	21.29	7.59	0.36	0.52
20	A'	731	661	15.65	3.87	0.16	0.28
21	A'	671	607	0.05	7.17	0.75	0.86
22	A'	484	438	0.16	2.75	0.33	0.50
23	A'	283	256	2.61	2.50	0.46	0.63
24	A"	1126	1018	0.19	0.56	0.75	0.86
25	A"	1111	1005	0.02	0.12	0.75	0.86
26	A"	1069	967	5.81	0.63	0.75	0.86
27	A"	955	864	0.00	0.37	0.75	0.86
28	A"	853	771	72.85	0.54	0.75	0.86
29	A"	755	683	31.94	0.44	0.75	0.86
30	A"	523	473	4.15	0.45	0.75	0.86
31	A"	460	416	0.04	0.02	0.75	0.86
32	A"	274	248	0.01	3.56	0.75	0.86
33	A"	113	102	0.36	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.050	-0.316
C3	-0.766	-1.666
C4	0.555	-2.101
C5	1.595	-1.189
C6	1.314	0.168
N7	-0.189	2.017
O8	-1.303	2.383
H9	-2.061	0.041
H10	-1.567	-2.382
H11	0.768	-3.155
H12	2.614	-1.530
H13	2.099	0.902

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3896	2.3861	2.7513	2.3928	1.3815	1.4354	2.2130	2.1339	3.3638	3.8265	3.3683	2.1211
C2	1.3896		1.3787	2.3999	2.7854	2.4131	2.4872	2.7112	1.0725	2.1298	3.3705	3.8599	3.3760
C3	2.3861	1.3787		1.3913	2.4092	2.7733	3.7277	4.0840	2.1422	1.0747	2.1381	3.3835	3.8473
C4	2.7513	2.3999	1.3913		1.3829	2.3923	4.1843	4.8533	3.3810	2.1409	1.0752	2.1369	3.3762
C5	2.3928	2.7854	2.4092	1.3829		1.3862	3.6692	4.6000	3.8578	3.3800	2.1323	1.0744	2.1512
C6	1.3815	2.4131	2.7733	2.3923	1.3862		2.3827	3.4284	3.3776	3.8479	3.3673	2.1384	1.0743
N7	1.4354	2.4872	3.7277	4.1843	3.6692	2.3827		1.1727	2.7222	4.6103	5.2594	4.5207	2.5445
O8	2.2130	2.7112	4.0840	4.8533	4.6000	3.4284	1.1727		2.4616	4.7727	5.9121	5.5365	3.7097
H9	2.1339	1.0725	2.1422	3.3810	3.8578	3.3776	2.7222	2.4616		2.4733	4.2680	4.9322	4.2478
H10	3.3638	2.1298	1.0747	2.1409	3.3800	3.8479	4.6103	4.7727	2.4733		2.4595	4.2676	4.9220
H11	3.8265	3.3705	2.1381	1.0752	2.1323	3.3673	5.2594	5.9121	4.2680	2.4595		2.4596	4.2694
H12	3.3683	3.8599	3.3835	2.1369	1.0744	2.1384	4.5207	5.5365	4.9322	4.2676	2.4596		2.4859
H13	2.1211	3.3760	3.8473	3.3762	2.1512	1.0743	2.5445	3.7097	4.2478	4.9220	4.2694	2.4859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.068	C1	C2	H9	119.602
C1	C6	C5	119.661	C1	C6	H13	118.939
C1	N7	O8	115.736	C2	C1	C6	121.108
C2	C1	N7	123.381	C2	C3	C4	120.085
C2	C3	H10	119.971	C3	C2	H9	121.330
C3	C4	C5	120.555	C3	C4	H11	119.638
C4	C3	H10	119.945	C4	C5	C6	119.524
C4	C5	H12	120.308	C5	C4	H11	119.807
C5	C6	H13	121.401	C6	C1	N7	115.511
C6	C5	H12	120.169

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/6-311G*

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	0.049
2	C	-0.158
3	C	-0.229
4	C	-0.188
5	C	-0.229
6	C	-0.172
7	N	0.004
8	O	-0.270
9	H	0.258
10	H	0.230
11	H	0.229
12	H	0.229
13	H	0.244

	x	y	z	Total
	1.138	-3.309	0.000	3.499
CHELPG
AIM
ESP

	x	y	z
x	11.895	-1.384	0.000
y	-1.384	13.346	0.000
z	0.000	0.000	4.562

<r²>	246.106
(<r²>)^1/2	15.688

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)