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	hartrees
Energy at 0K	-360.578406
Energy at 298.15K
HF Energy	-359.384680
Nuclear repulsion energy	321.754803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3144	7.58
2	A'	3240	3140	4.99
3	A'	3230	3130	4.43
4	A'	3223	3123	3.80
5	A'	3213	3114	0.26
6	A'	1633	1583	1.02
7	A'	1623	1573	6.26
8	A'	1496	1450	7.96
9	A'	1493	1447	21.60
10	A'	1457	1412	10.59
11	A'	1440	1396	65.31
12	A'	1300	1260	6.08
13	A'	1195	1158	51.17
14	A'	1167	1131	0.45
15	A'	1144	1109	77.46
16	A'	1085	1051	4.25
17	A'	1029	997	5.04
18	A'	994	963	0.82
19	A'	825	799	31.52
20	A'	666	646	5.13
21	A'	602	583	0.02
22	A'	440	426	0.97
23	A'	254	246	1.51
24	A"	948	919	0.01
25	A"	928	899	0.27
26	A"	913	884	3.96
27	A"	843	817	0.04
28	A"	753	730	80.70
29	A"	625	606	6.95
30	A"	461	447	2.71
31	A"	404	391	0.00
32	A"	240	233	0.37
33	A"	93	91	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.067	-0.320
C3	-0.770	-1.689
C4	0.571	-2.128
C5	1.626	-1.198
C6	1.341	0.178
N7	-0.177	2.039
O8	-1.360	2.405
H9	-2.095	0.048
H10	-1.580	-2.422
H11	0.791	-3.199
H12	2.662	-1.544
H13	2.130	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4089	2.4155	2.7883	2.4245	1.4062	1.4489	2.2595	2.1665	3.4109	3.8812	3.4186	2.1559
C2	1.4089		1.4010	2.4400	2.8320	2.4583	2.5208	2.7406	1.0918	2.1642	3.4265	3.9245	3.4335
C3	2.4155	1.4010		1.4110	2.4452	2.8173	3.7745	4.1363	2.1844	1.0929	2.1715	3.4346	3.9096
C4	2.7883	2.4400	1.4110		1.4064	2.4308	4.2338	4.9277	3.4414	2.1712	1.0930	2.1708	3.4358
C5	2.4245	2.8320	2.4452	1.4064		1.4043	3.7047	4.6793	3.9235	3.4317	2.1685	1.0925	2.1901
C6	1.4062	2.4583	2.8173	2.4308	1.4043		2.4018	3.5012	3.4382	3.9102	3.4209	2.1700	1.0929
N7	1.4489	2.5208	3.7745	4.2338	3.7047	2.4018		1.2386	2.7645	4.6764	5.3265	4.5713	2.5580
O8	2.2595	2.7406	4.1363	4.9277	4.6793	3.5012	1.2386		2.4692	4.8322	6.0027	5.6368	3.7877
H9	2.1665	1.0918	2.1844	3.4414	3.9235	3.4382	2.7645	2.4692		2.5229	4.3437	5.0160	4.3167
H10	3.4109	2.1642	1.0929	2.1712	3.4317	3.9102	4.6764	4.8322	2.5229		2.4949	4.3319	5.0025
H11	3.8812	3.4265	2.1715	1.0930	2.1685	3.4209	5.3265	6.0027	4.3437	2.4949		2.4980	4.3442
H12	3.4186	3.9245	3.4346	2.1708	1.0925	2.1700	4.5713	5.6368	5.0160	4.3319	2.4980		2.5341
H13	2.1559	3.4335	3.9096	3.4358	2.1901	1.0929	2.5580	3.7877	4.3167	5.0025	4.3442	2.5341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.553	C1	C2	H9	119.540
C1	C6	C5	119.226	C1	C6	H13	118.699
C1	N7	O8	114.215	C2	C1	C6	121.684
C2	C1	N7	123.781	C2	C3	C4	120.389
C2	C3	H10	119.898	C3	C2	H9	121.907
C3	C4	C5	120.426	C3	C4	H11	119.737
C4	C3	H10	119.713	C4	C5	C6	119.723
C4	C5	H12	120.091	C5	C4	H11	119.837
C5	C6	H13	122.075	C6	C1	N7	114.535
C6	C5	H12	120.186

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)