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	hartrees
Energy at 0K	-360.654398
Energy at 298.15K
HF Energy	-359.381287
Nuclear repulsion energy	320.116832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3217	3143
2	A'	3208	3134
3	A'	3197	3124
4	A'	3192	3118
5	A'	3181	3107
6	A'	1654	1615
7	A'	1644	1606
8	A'	1524	1488
9	A'	1502	1468
10	A'	1428	1395
11	A'	1392	1360
12	A'	1339	1308
13	A'	1210	1182
14	A'	1202	1174
15	A'	1146	1120
16	A'	1105	1079
17	A'	1042	1018
18	A'	1012	989
19	A'	827	808
20	A'	671	656
21	A'	619	605
22	A'	440	430
23	A'	259	253
24	A"	909	888
25	A"	898	877
26	A"	886	865
27	A"	835	816
28	A"	734	717
29	A"	531	519
30	A"	445	434
31	A"	400	391
32	A"	238	233
33	A"	107	105

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.068	-0.327
C3	-0.765	-1.701
C4	0.585	-2.135
C5	1.641	-1.197
C6	1.348	0.184
N7	-0.192	2.053
O8	-1.383	2.410
H9	-2.101	0.040
H10	-1.574	-2.441
H11	0.810	-3.209
H12	2.682	-1.540
H13	2.138	0.944

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4153	2.4264	2.7989	2.4351	1.4113	1.4638	2.2761	2.1745	3.4256	3.8957	3.4325	2.1651
C2	1.4153		1.4071	2.4501	2.8454	2.4692	2.5361	2.7548	1.0956	2.1736	3.4397	3.9416	3.4487
C3	2.4264	1.4071		1.4181	2.4581	2.8311	3.7974	4.1569	2.1938	1.0965	2.1802	3.4508	3.9272
C4	2.7989	2.4501	1.4181		1.4125	2.4411	4.2597	4.9528	3.4557	2.1808	1.0968	2.1800	3.4490
C5	2.4351	2.8454	2.4581	1.4125		1.4115	3.7313	4.7067	3.9407	3.4474	2.1766	1.0961	2.1985
C6	1.4113	2.4692	2.8311	2.4411	1.4115		2.4217	3.5231	3.4515	3.9275	3.4348	2.1797	1.0968
N7	1.4638	2.5361	3.7974	4.2597	3.7313	2.4217		1.2433	2.7746	4.7015	5.3562	4.6009	2.5798
O8	2.2761	2.7548	4.1569	4.9528	4.7067	3.5231	1.2433		2.4768	4.8543	6.0313	5.6679	3.8133
H9	2.1745	1.0956	2.1938	3.4557	3.9407	3.4515	2.7746	2.4768		2.5353	4.3613	5.0368	4.3339
H10	3.4256	2.1736	1.0965	2.1808	3.4474	3.9275	4.7015	4.8543	2.5353		2.5047	4.3507	5.0238
H11	3.8957	3.4397	2.1802	1.0968	2.1766	3.4348	5.3562	6.0313	4.3613	2.5047		2.5081	4.3604
H12	3.4325	3.9416	3.4508	2.1800	1.0961	2.1797	4.6009	5.6679	5.0368	4.3507	2.5081		2.5434
H13	2.1651	3.4487	3.9272	3.4490	2.1985	1.0968	2.5798	3.8133	4.3339	5.0238	4.3604	2.5434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.566	C1	C2	H9	119.460
C1	C6	C5	119.225	C1	C6	H13	118.837
C1	N7	O8	114.202	C2	C1	C6	121.754
C2	C1	N7	123.487	C2	C3	C4	120.280
C2	C3	H10	119.984	C3	C2	H9	121.974
C3	C4	C5	120.545	C3	C4	H11	119.660
C4	C3	H10	119.737	C4	C5	C6	119.630
C4	C5	H12	120.156	C5	C4	H11	119.795
C5	C6	H13	121.938	C6	C1	N7	114.759
C6	C5	H12	120.214

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP4/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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)