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	hartrees
Energy at 0K	-359.672573
Energy at 298.15K
HF Energy	-359.672573
Nuclear repulsion energy	326.423384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3094	5.35
2	A'	3121	3085	4.42
3	A'	3113	3077	1.11
4	A'	3110	3074	0.91
5	A'	3103	3067	1.94
6	A'	1638	1619	5.70
7	A'	1628	1609	3.26
8	A'	1561	1543	206.31
9	A'	1462	1445	11.24
10	A'	1449	1432	33.49
11	A'	1420	1404	16.17
12	A'	1280	1265	5.55
13	A'	1173	1160	71.11
14	A'	1147	1134	1.18
15	A'	1106	1093	100.08
16	A'	1062	1050	10.84
17	A'	1019	1007	15.26
18	A'	1001	989	1.99
19	A'	834	824	29.92
20	A'	677	669	7.64
21	A'	608	601	0.15
22	A'	446	441	0.45
23	A'	255	252	2.34
24	A"	958	947	0.23
25	A"	944	933	0.04
26	A"	922	911	3.57
27	A"	835	825	0.00
28	A"	743	735	76.47
29	A"	619	612	15.09
30	A"	448	443	1.81
31	A"	400	395	0.01
32	A"	238	235	0.39
33	A"	114	113	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.044	-0.324
C3	-0.748	-1.668
C4	0.580	-2.087
C5	1.616	-1.166
C6	1.325	0.185
N7	-0.203	2.001
O8	-1.362	2.357
H9	-2.068	0.065
H10	-1.551	-2.410
H11	0.807	-3.157
H12	2.653	-1.509
H13	2.100	0.957

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3893	2.3814	2.7417	2.3885	1.3865	1.4231	2.2288	2.1338	3.3796	3.8350	3.3848	2.1311
C2	1.3893		1.3766	2.3972	2.7905	2.4233	2.4727	2.6994	1.0950	2.1470	3.3839	3.8829	3.3950
C3	2.3814	1.3766		1.3924	2.4169	2.7805	3.7097	4.0716	2.1788	1.0932	2.1525	3.4053	3.8735
C4	2.7417	2.3972	1.3924		1.3863	2.3908	4.1624	4.8496	3.4121	2.1551	1.0933	2.1527	3.4028
C5	2.3885	2.7905	2.4169	1.3863		1.3818	3.6523	4.6131	3.8842	3.4025	2.1486	1.0925	2.1780
C6	1.3865	2.4233	2.7805	2.3908	1.3818		2.3735	3.4553	3.3949	3.8736	3.3811	2.1523	1.0942
N7	1.4231	2.4727	3.7097	4.1624	3.6523	2.3735		1.2129	2.6881	4.6128	5.2556	4.5251	2.5277
O8	2.2288	2.6994	4.0716	4.8496	4.6131	3.4553	1.2129		2.3975	4.7707	5.9246	5.5739	3.7339
H9	2.1338	1.0950	2.1788	3.4121	3.8842	3.3949	2.6881	2.3975		2.5290	4.3179	4.9767	4.2617
H10	3.3796	2.1470	1.0932	2.1551	3.4025	3.8736	4.6128	4.7707	2.5290		2.4731	4.2999	4.9667
H11	3.8350	3.3839	2.1525	1.0933	2.1486	3.3811	5.2556	5.9246	4.3179	2.4731		2.4748	4.3124
H12	3.3848	3.8829	3.4053	2.1527	1.0925	2.1523	4.5251	5.5739	4.9767	4.2999	2.4748		2.5278
H13	2.1311	3.3950	3.8735	3.4028	2.1780	1.0942	2.5277	3.7339	4.2617	4.9667	4.3124	2.5278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.847	C1	C2	H9	117.904
C1	C6	C5	119.269	C1	C6	H13	117.950
C1	N7	O8	115.229	C2	C1	C6	121.617
C2	C1	N7	123.090	C2	C3	C4	119.931
C2	C3	H10	120.322	C3	C2	H9	123.248
C3	C4	C5	120.866	C3	C4	H11	119.494
C4	C3	H10	119.747	C4	C5	C6	119.471
C4	C5	H12	120.094	C5	C4	H11	119.640
C5	C6	H13	122.782	C6	C1	N7	115.294
C6	C5	H12	120.435

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: LSDA/TZVP

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	-0.224
2	C	-0.082
3	C	-0.119
4	C	-0.155
5	C	-0.095
6	C	-0.129
7	N	0.129
8	O	-0.158
9	H	0.177
10	H	0.167
11	H	0.164
12	H	0.166
13	H	0.160

	x	y	z	Total
	1.249	-3.928	0.000	4.121
CHELPG
AIM
ESP

	x	y	z
x	13.393	-1.805	0.000
y	-1.805	16.304	0.000
z	0.000	0.000	6.046

<r²>	246.383
(<r²>)^1/2	15.697

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: LSDA/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)