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	hartrees
Energy at 0K	-361.365822
Energy at 298.15K
HF Energy	-361.365822
Nuclear repulsion energy	321.902443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	13.34
2	A'	3151	3151	15.55
3	A'	3141	3141	11.59
4	A'	3133	3133	6.92
5	A'	3124	3124	1.36
6	A'	1601	1601	1.61
7	A'	1591	1591	1.67
8	A'	1517	1517	183.53
9	A'	1449	1449	8.03
10	A'	1432	1432	61.72
11	A'	1372	1372	15.51
12	A'	1291	1291	7.39
13	A'	1166	1166	9.87
14	A'	1155	1155	1.21
15	A'	1089	1089	168.46
16	A'	1071	1071	8.03
17	A'	1012	1012	6.07
18	A'	989	989	1.70
19	A'	808	808	43.25
20	A'	666	666	7.20
21	A'	606	606	0.21
22	A'	433	433	1.55
23	A'	249	249	1.63
24	A"	974	974	0.03
25	A"	958	958	0.00
26	A"	921	921	3.61
27	A"	825	825	0.01
28	A"	746	746	49.82
29	A"	670	670	30.03
30	A"	450	450	2.16
31	A"	402	402	0.00
32	A"	230	230	0.37
33	A"	107	107	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.066	-0.324
C3	-0.777	-1.689
C4	0.563	-2.129
C5	1.620	-1.205
C6	1.339	0.167
N7	-0.176	2.040
O8	-1.341	2.426
H9	-2.092	0.052
H10	-1.589	-2.422
H11	0.779	-3.202
H12	2.656	-1.556
H13	2.133	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4104	2.4175	2.7870	2.4255	1.4071	1.4503	2.2650	2.1627	3.4149	3.8812	3.4207	2.1564
C2	1.4104		1.3954	2.4316	2.8266	2.4541	2.5254	2.7629	1.0929	2.1630	3.4189	3.9202	3.4315
C3	2.4175	1.3954		1.4106	2.4456	2.8146	3.7769	4.1528	2.1816	1.0942	2.1707	3.4356	3.9080
C4	2.7870	2.4316	1.4106		1.4043	2.4240	4.2341	4.9367	3.4361	2.1720	1.0943	2.1701	3.4296
C5	2.4255	2.8266	2.4456	1.4043		1.4006	3.7086	4.6849	3.9191	3.4324	2.1668	1.0936	2.1859
C6	1.4071	2.4541	2.8146	2.4240	1.4006		2.4086	3.5046	3.4328	3.9088	3.4152	2.1686	1.0940
N7	1.4503	2.5254	3.7769	4.2341	3.7086	2.4086		1.2274	2.7610	4.6806	5.3281	4.5767	2.5656
O8	2.2650	2.7629	4.1528	4.9367	4.6849	3.5046	1.2274		2.4894	4.8541	6.0137	5.6414	3.7858
H9	2.1627	1.0929	2.1816	3.4361	3.9191	3.4328	2.7610	2.4894		2.5248	4.3397	5.0127	4.3128
H10	3.4149	2.1630	1.0942	2.1720	3.4324	3.9088	4.6806	4.8541	2.5248		2.4936	4.3327	5.0022
H11	3.8812	3.4189	2.1707	1.0943	2.1668	3.4152	5.3281	6.0137	4.3397	2.4936		2.4963	4.3384
H12	3.4207	3.9202	3.4356	2.1701	1.0936	2.1686	4.5767	5.6414	5.0127	4.3327	2.4963		2.5304
H13	2.1564	3.4315	3.9080	3.4296	2.1859	1.0940	2.5656	3.7858	4.3128	5.0022	4.3384	2.5304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.991	C1	C2	H9	118.975
C1	C6	C5	119.509	C1	C6	H13	118.586
C1	N7	O8	115.274	C2	C1	C6	121.151
C2	C1	N7	123.959	C2	C3	C4	120.125
C2	C3	H10	120.152	C3	C2	H9	122.034
C3	C4	C5	120.640	C3	C4	H11	119.600
C4	C3	H10	119.723	C4	C5	C6	119.585
C4	C5	H12	120.125	C5	C4	H11	119.760
C5	C6	H13	121.906	C6	C1	N7	114.890
C6	C5	H12	120.290

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/aug-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	0.577
2	C	0.851
3	C	0.724
4	C	0.557
5	C	0.749
6	C	0.604
7	N	-0.128
8	O	-0.547
9	H	-0.706
10	H	-0.671
11	H	-0.664
12	H	-0.654
13	H	-0.691

	x	y	z	Total
	1.182	-3.867	0.000	4.043
CHELPG
AIM
ESP

	x	y	z
x	14.383	-1.877	0.000
y	-1.877	18.036	0.000
z	0.000	0.000	7.290

<r²>	253.235
(<r²>)^1/2	15.913

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)