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	hartrees
Energy at 0K	-360.598035
Energy at 298.15K
HF Energy	-359.389060
Nuclear repulsion energy	322.541285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3266	4.73
2	A'	3259	3259	7.46
3	A'	3248	3248	7.11
4	A'	3240	3240	5.11
5	A'	3229	3229	0.26
6	A'	1712	1712	68.70
7	A'	1666	1666	0.52
8	A'	1644	1644	61.39
9	A'	1502	1502	2.67
10	A'	1481	1481	12.15
11	A'	1340	1340	12.79
12	A'	1324	1324	4.84
13	A'	1208	1208	38.65
14	A'	1174	1174	1.01
15	A'	1161	1161	63.54
16	A'	1097	1097	3.01
17	A'	1042	1042	3.45
18	A'	1007	1007	0.40
19	A'	836	836	28.29
20	A'	680	680	6.97
21	A'	615	615	0.03
22	A'	447	447	0.65
23	A'	260	260	1.68
24	A"	969	969	0.01
25	A"	947	947	0.97
26	A"	929	929	3.33
27	A"	861	861	0.03
28	A"	765	765	79.30
29	A"	627	627	7.57
30	A"	469	469	2.64
31	A"	411	411	0.00
32	A"	245	245	0.22
33	A"	98	98	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.066	-0.320
C3	-0.771	-1.688
C4	0.570	-2.127
C5	1.623	-1.199
C6	1.337	0.178
N7	-0.186	2.045
O8	-1.344	2.399
H9	-2.093	0.044
H10	-1.581	-2.419
H11	0.789	-3.196
H12	2.658	-1.543
H13	2.128	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4087	2.4154	2.7875	2.4235	1.4022	1.4557	2.2446	2.1660	3.4091	3.8789	3.4149	2.1530
C2	1.4087		1.3993	2.4378	2.8285	2.4534	2.5231	2.7332	1.0897	2.1615	3.4226	3.9194	3.4291
C3	2.4154	1.3993		1.4112	2.4431	2.8145	3.7782	4.1268	2.1785	1.0912	2.1700	3.4319	3.9050
C4	2.7875	2.4378	1.4112		1.4037	2.4290	4.2403	4.9144	3.4359	2.1706	1.0914	2.1681	3.4301
C5	2.4235	2.8285	2.4431	1.4037		1.4057	3.7141	4.6632	3.9180	3.4281	2.1649	1.0909	2.1866
C6	1.4022	2.4534	2.8145	2.4290	1.4057		2.4097	3.4815	3.4323	3.9056	3.4183	2.1692	1.0910
N7	1.4557	2.5231	3.7782	4.2403	3.7141	2.4097		1.2105	2.7641	4.6768	5.3315	4.5784	2.5695
O8	2.2446	2.7332	4.1268	4.9144	4.6632	3.4815	1.2105		2.4716	4.8240	5.9883	5.6173	3.7705
H9	2.1660	1.0897	2.1785	3.4359	3.9180	3.4323	2.7641	2.4716		2.5155	4.3364	5.0089	4.3128
H10	3.4091	2.1615	1.0912	2.1706	3.4281	3.9056	4.6768	4.8240	2.5155		2.4938	4.3283	4.9962
H11	3.8789	3.4226	2.1700	1.0914	2.1649	3.4183	5.3315	5.9883	4.3364	2.4938		2.4958	4.3371
H12	3.4149	3.9194	3.4319	2.1681	1.0909	2.1692	4.5784	5.6173	5.0089	4.3283	2.4958		2.5276
H13	2.1530	3.4291	3.9050	3.4301	2.1866	1.0910	2.5695	3.7705	4.3128	4.9962	4.3371	2.5276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.674	C1	C2	H9	119.669
C1	C6	C5	119.331	C1	C6	H13	118.905
C1	N7	O8	114.363	C2	C1	C6	121.571
C2	C1	N7	123.484	C2	C3	C4	120.313
C2	C3	H10	119.919	C3	C2	H9	121.657
C3	C4	C5	120.437	C3	C4	H11	119.705
C4	C3	H10	119.768	C4	C5	C6	119.673
C4	C5	H12	120.200	C5	C4	H11	119.858
C5	C6	H13	121.764	C6	C1	N7	114.944
C6	C5	H12	120.126

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)