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	hartrees
Energy at 0K	-360.951831
Energy at 298.15K
HF Energy	-359.464873
Nuclear repulsion energy	325.950281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3098	5.38
2	A'	3257	3092	3.80
3	A'	3243	3079	3.43
4	A'	3233	3069	4.37
5	A'	3216	3054	0.26
6	A'	1659	1575	1.33
7	A'	1652	1568	5.72
8	A'	1534	1456	23.62
9	A'	1505	1429	4.30
10	A'	1492	1417	9.44
11	A'	1476	1401	57.81
12	A'	1335	1268	6.55
13	A'	1220	1158	35.43
14	A'	1199	1139	0.85
15	A'	1164	1105	76.09
16	A'	1105	1049	4.86
17	A'	1047	994	5.67
18	A'	1024	972	1.15
19	A'	842	799	29.14
20	A'	679	645	5.91
21	A'	617	586	0.01
22	A'	450	427	0.77
23	A'	260	247	1.66
24	A"	1026	974	0.58
25	A"	1016	965	0.05
26	A"	976	926	5.39
27	A"	885	840	0.00
28	A"	801	760	56.72
29	A"	720	684	23.76
30	A"	489	464	3.07
31	A"	424	403	0.00
32	A"	251	238	0.31
33	A"	102	97	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.047	-0.320
C3	-0.753	-1.670
C4	0.571	-2.100
C5	1.610	-1.178
C6	1.323	0.177
N7	-0.185	2.014
O8	-1.355	2.373
H9	-2.059	0.045
H10	-1.550	-2.394
H11	0.791	-3.154
H12	2.631	-1.516
H13	2.097	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3889	2.3853	2.7528	2.3933	1.3864	1.4333	2.2365	2.1303	3.3652	3.8293	3.3721	2.1230
C2	1.3889		1.3822	2.4059	2.7919	2.4212	2.4882	2.7097	1.0753	2.1344	3.3778	3.8679	3.3813
C3	2.3853	1.3822		1.3927	2.4137	2.7791	3.7283	4.0873	2.1553	1.0764	2.1413	3.3880	3.8548
C4	2.7528	2.4059	1.3927		1.3883	2.3979	4.1831	4.8696	3.3936	2.1419	1.0765	2.1409	3.3879
C5	2.3933	2.7919	2.4137	1.3883		1.3856	3.6623	4.6255	3.8668	3.3856	2.1386	1.0760	2.1590
C6	1.3864	2.4212	2.7791	2.3979	1.3856		2.3763	3.4622	3.3838	3.8555	3.3733	2.1401	1.0764
N7	1.4333	2.4882	3.7283	4.1831	3.6623	2.3763		1.2235	2.7186	4.6149	5.2594	4.5159	2.5283
O8	2.2365	2.7097	4.0873	4.8696	4.6255	3.4622	1.2235		2.4319	4.7705	5.9282	5.5685	3.7427
H9	2.1303	1.0753	2.1553	3.3936	3.8668	3.3838	2.7186	2.4319		2.4912	4.2837	4.9427	4.2477
H10	3.3652	2.1344	1.0764	2.1419	3.3856	3.8555	4.6149	4.7705	2.4912		2.4612	4.2725	4.9312
H11	3.8293	3.3778	2.1413	1.0765	2.1386	3.3733	5.2594	5.9282	4.2837	2.4612		2.4636	4.2830
H12	3.3721	3.8679	3.3880	2.1409	1.0760	2.1401	4.5159	5.5685	4.9427	4.2725	2.4636		2.4990
H13	2.1230	3.3813	3.8548	3.3879	2.1590	1.0764	2.5283	3.7427	4.2477	4.9312	4.2830	2.4990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.810	C1	C2	H9	119.109
C1	C6	C5	119.399	C1	C6	H13	118.550
C1	N7	O8	114.427	C2	C1	C6	121.478
C2	C1	N7	123.674	C2	C3	C4	120.234
C2	C3	H10	119.976	C3	C2	H9	122.080
C3	C4	C5	120.436	C3	C4	H11	119.721
C4	C3	H10	119.790	C4	C5	C6	119.643
C4	C5	H12	120.103	C5	C4	H11	119.843
C5	C6	H13	122.051	C6	C1	N7	114.849
C6	C5	H12	120.254

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)