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	hartrees
Energy at 0K	-361.334715
Energy at 298.15K
HF Energy	-361.334715
Nuclear repulsion energy	322.120024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3108	11.46
2	A'	3160	3106	17.24
3	A'	3150	3096	12.76
4	A'	3143	3089	8.23
5	A'	3132	3078	1.67
6	A'	1607	1579	1.41
7	A'	1595	1568	1.71
8	A'	1523	1497	175.43
9	A'	1465	1440	11.53
10	A'	1445	1420	75.13
11	A'	1373	1349	15.32
12	A'	1306	1284	8.27
13	A'	1175	1155	8.18
14	A'	1165	1145	1.19
15	A'	1095	1077	173.64
16	A'	1078	1059	7.35
17	A'	1016	999	5.87
18	A'	993	976	2.71
19	A'	811	797	40.18
20	A'	668	656	8.62
21	A'	609	598	0.20
22	A'	437	429	1.29
23	A'	251	247	1.75
24	A"	976	960	0.01
25	A"	962	945	0.01
26	A"	923	907	3.57
27	A"	830	816	0.01
28	A"	745	732	66.13
29	A"	662	650	22.96
30	A"	450	442	2.28
31	A"	402	395	0.00
32	A"	233	229	0.34
33	A"	110	108	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.065	-0.324
C3	-0.776	-1.688
C4	0.563	-2.128
C5	1.620	-1.203
C6	1.339	0.168
N7	-0.175	2.036
O8	-1.343	2.424
H9	-2.087	0.052
H10	-1.585	-2.418
H11	0.779	-3.196
H12	2.652	-1.552
H13	2.129	0.918

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4099	2.4161	2.7854	2.4242	1.4067	1.4464	2.2650	2.1581	3.4096	3.8754	3.4155	2.1522
C2	1.4099		1.3945	2.4304	2.8255	2.4534	2.5220	2.7615	1.0889	2.1585	3.4136	3.9148	3.4267
C3	2.4161	1.3945		1.4100	2.4447	2.8135	3.7721	4.1506	2.1783	1.0899	2.1667	3.4308	3.9027
C4	2.7854	2.4304	1.4100		1.4038	2.4227	4.2285	4.9347	3.4316	2.1681	1.0900	2.1662	3.4246
C5	2.4242	2.8255	2.4447	1.4038		1.3996	3.7033	4.6837	3.9139	3.4276	2.1627	1.0893	2.1819
C6	1.4067	2.4534	2.8135	2.4227	1.3996		2.4043	3.5047	3.4278	3.9034	3.4099	2.1641	1.0898
N7	1.4464	2.5220	3.7721	4.2285	3.7033	2.4043		1.2312	2.7558	4.6725	5.3183	4.5679	2.5601
O8	2.2650	2.7615	4.1506	4.9347	4.6837	3.5047	1.2312		2.4859	4.8484	6.0073	5.6366	3.7842
H9	2.1581	1.0889	2.1783	3.4316	3.9139	3.4278	2.7558	2.4859		2.5209	4.3319	5.0032	4.3039
H10	3.4096	2.1585	1.0899	2.1681	3.4276	3.9034	4.6725	4.8484	2.5209		2.4889	4.3245	4.9926
H11	3.8754	3.4136	2.1667	1.0900	2.1627	3.4099	5.3183	6.0073	4.3319	2.4889		2.4916	4.3300
H12	3.4155	3.9148	3.4308	2.1662	1.0893	2.1641	4.5679	5.6366	5.0032	4.3245	2.4916		2.5256
H13	2.1522	3.4267	3.9027	3.4246	2.1819	1.0898	2.5601	3.7842	4.3039	4.9926	4.3300	2.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.979	C1	C2	H9	118.897
C1	C6	C5	119.502	C1	C6	H13	118.552
C1	N7	O8	115.299	C2	C1	C6	121.160
C2	C1	N7	123.995	C2	C3	C4	120.128
C2	C3	H10	120.142	C3	C2	H9	122.123
C3	C4	C5	120.647	C3	C4	H11	119.597
C4	C3	H10	119.730	C4	C5	C6	119.584
C4	C5	H12	120.130	C5	C4	H11	119.757
C5	C6	H13	121.945	C6	C1	N7	114.845
C6	C5	H12	120.286

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/6-31+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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Number	Element	Mulliken
1	C	-0.536
2	C	0.442
3	C	-0.325
4	C	-0.008
5	C	-0.199
6	C	0.068
7	N	-0.242
8	O	0.034
9	H	0.165
10	H	0.148
11	H	0.146
12	H	0.148
13	H	0.159

	x	y	z	Total
	1.232	-4.030	0.000	4.214
CHELPG
AIM
ESP

	x	y	z
x	13.935	-1.918	0.000
y	-1.918	17.436	0.000
z	0.000	0.000	6.581

<r²>	252.890
(<r²>)^1/2	15.903

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)