CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-570.555913
Energy at 298.15K	-570.567808
HF Energy	-569.202523
Nuclear repulsion energy	755.727769

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3376	3136	0.00
2	A_g	3354	3117	0.00
3	A_g	3344	3107	0.00
4	A_g	3332	3096	0.00
5	A_g	3320	3084	0.00
6	A_g	1816	1688	0.00
7	A_g	1765	1640	0.00
8	A_g	1748	1624	0.00
9	A_g	1619	1504	0.00
10	A_g	1583	1471	0.00
11	A_g	1429	1327	0.00
12	A_g	1361	1264	0.00
13	A_g	1291	1199	0.00
14	A_g	1254	1165	0.00
15	A_g	1226	1139	0.00
16	A_g	1158	1076	0.00
17	A_g	1103	1025	0.00
18	A_g	1069	993	0.00
19	A_g	992	922	0.00
20	A_g	718	667	0.00
21	A_g	658	612	0.00
22	A_g	322	300	0.00
23	A_g	238	221	0.00
24	A_u	1051	977	0.39
25	A_u	1029	956	0.00
26	A_u	1012	940	12.34
27	A_u	920	855	0.01
28	A_u	841	781	114.87
29	A_u	722	671	77.16
30	A_u	589	547	13.95
31	A_u	442	411	0.05
32	A_u	331	307	0.47
33	A_u	69	64	1.38
34	A_u	18	17	0.02
35	B_g	1053	978	0.00
36	B_g	1028	955	0.00
37	B_g	1009	937	0.00
38	B_g	921	856	0.00
39	B_g	823	765	0.00
40	B_g	707	656	0.00
41	B_g	520	483	0.00
42	B_g	444	413	0.00
43	B_g	268	249	0.00
44	B_g	90	84	0.00
45	B_u	3376	3137	4.81
46	B_u	3354	3116	28.52
47	B_u	3343	3106	56.84
48	B_u	3332	3096	25.68
49	B_u	3320	3084	0.94
50	B_u	1771	1646	2.09
51	B_u	1754	1629	5.24
52	B_u	1627	1512	33.41
53	B_u	1579	1467	18.40
54	B_u	1423	1322	2.71
55	B_u	1360	1263	4.91
56	B_u	1334	1240	14.76
57	B_u	1252	1163	13.66
58	B_u	1223	1136	11.76
59	B_u	1163	1080	9.49
60	B_u	1103	1025	11.46
61	B_u	1068	992	2.64
62	B_u	882	820	1.17
63	B_u	665	618	0.56
64	B_u	575	534	3.10
65	B_u	558	519	23.31
66	B_u	91	85	1.72

Unscaled Zero Point Vibrational Energy (zpe) 44056.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 40933.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CID/6-311G*

A	B	C
0.09298	0.00988	0.00893

See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.612
N2	0.001	-0.612
C3	1.280	1.221
C4	-1.280	-1.221
C5	1.282	2.605
C6	-1.282	-2.605
C7	2.481	0.519
C8	-2.481	-0.519
C9	2.481	3.299
C10	-2.481	-3.299
C11	3.673	1.215
C12	-3.673	-1.215
C13	3.677	2.604
C14	-3.677	-2.604
H15	0.339	3.122
H16	-0.339	-3.122
H17	2.466	-0.554
H18	-2.466	0.554
H19	2.479	4.375
H20	-2.479	-4.375
H21	4.605	0.676
H22	-4.605	-0.676
H23	4.612	3.139
H24	-4.612	-3.139

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2235	1.4184	2.2344	2.3707	3.4624	2.4842	2.7259	3.6583	4.6307	3.7234	4.1011	4.1835	4.8843	2.5330	3.7488	2.7292	2.4659	4.5072	5.5685	4.6065	4.7804	5.2599	5.9435
N2	1.2235		2.2344	1.4184	3.4624	2.3707	2.7259	2.4842	4.6307	3.6583	4.1011	3.7234	4.8843	4.1835	3.7488	2.5330	2.4659	2.7292	5.5685	4.5072	4.7804	4.6065	5.9435	5.2599
C3	1.4184	2.2344		3.5372	1.3844	4.6043	1.3910	4.1442	2.4006	5.8798	2.3930	5.5194	2.7680	6.2613	2.1215	4.6343	2.1347	3.8052	3.3748	6.7410	3.3692	6.1829	3.8447	7.3292
C4	2.2344	1.4184	3.5372		4.6043	1.3844	4.1442	1.3910	5.8798	2.4006	5.5194	2.3930	6.2613	2.7680	4.6343	2.1215	3.8052	2.1347	6.7410	3.3748	6.1829	3.3692	7.3292	3.8447
C5	2.3707	3.4624	1.3844	4.6043		5.8070	2.4056	4.8915	1.3853	7.0014	2.7652	6.2569	2.3948	7.1927	1.0758	5.9518	3.3736	4.2731	2.1367	7.9290	3.8419	6.7397	3.3719	8.2301
C6	3.4624	2.3707	4.6043	1.3844	5.8070		4.8915	2.4056	7.0014	1.3853	6.2569	2.7652	7.1927	2.3948	5.9518	1.0758	4.2731	3.3736	7.9290	2.1367	6.7397	3.8419	8.2301	3.3719
C7	2.4842	2.7259	1.3910	4.1442	2.4056	4.8915		5.0702	2.7794	6.2615	1.3799	6.3940	2.4036	6.9055	3.3709	4.6056	1.0736	4.9479	3.8558	6.9686	2.1293	7.1863	3.3766	7.9810
C8	2.7259	2.4842	4.1442	1.3910	4.8915	2.4056	5.0702		6.2615	2.7794	6.3940	1.3799	6.9055	2.4036	4.6056	3.3709	4.9479	1.0736	6.9686	3.8558	7.1863	2.1293	7.9810	3.3766
C9	3.6583	4.6307	2.4006	5.8798	1.3853	7.0014	2.7794	6.2615		8.2557	2.4004	7.6322	1.3829	8.5309	2.1498	7.0127	3.8529	5.6581	1.0763	9.1375	3.3747	8.1248	2.1364	9.5790
C10	4.6307	3.6583	5.8798	2.4006	7.0014	1.3853	6.2615	2.7794	8.2557		7.6322	2.4004	8.5309	1.3829	7.0127	2.1498	5.6581	3.8529	9.1375	1.0763	8.1248	3.3747	9.5790	2.1364
C11	3.7234	4.1011	2.3930	5.5194	2.7652	6.2569	1.3799	6.3940	2.4004	7.6322		7.7375	1.3893	8.2834	3.8408	5.9079	2.1415	6.1749	3.3781	8.3125	1.0766	8.4911	2.1408	9.3592
C12	4.1011	3.7234	5.5194	2.3930	6.2569	2.7652	6.3940	1.3799	7.6322	2.4004	7.7375		8.2834	1.3893	5.9079	3.8408	6.1749	2.1415	8.3125	3.3781	8.4911	1.0766	9.3592	2.1408
C13	4.1835	4.8843	2.7680	6.2613	2.3948	7.1927	2.4036	6.9055	1.3829	8.5309	1.3893	8.2834		9.0122	3.3782	6.9942	3.3826	6.4767	2.1380	9.3066	2.1400	8.9081	1.0767	10.0844
C14	4.8843	4.1835	6.2613	2.7680	7.1927	2.3948	6.9055	2.4036	8.5309	1.3829	8.2834	1.3893	9.0122		6.9942	3.3782	6.4767	3.3826	9.3066	2.1380	8.9081	2.1400	10.0844	1.0767
H15	2.5330	3.7488	2.1215	4.6343	1.0758	5.9518	3.3709	4.6056	2.1498	7.0127	3.8408	5.9079	3.3782	6.9942		6.2803	4.2472	3.8030	2.4801	8.0090	4.9174	6.2341	4.2729	7.9817
H16	3.7488	2.5330	4.6343	2.1215	5.9518	1.0758	4.6056	3.3709	7.0127	2.1498	5.9079	3.8408	6.9942	3.3782	6.2803		3.8030	4.2472	8.0090	2.4801	6.2341	4.9174	7.9817	4.2729
H17	2.7292	2.4659	2.1347	3.8052	3.3736	4.2731	1.0736	4.9479	3.8529	5.6581	2.1415	6.1749	3.3826	6.4767	4.2472	3.8030		5.0558	4.9293	6.2496	2.4670	7.0723	4.2710	7.5354
H18	2.4659	2.7292	3.8052	2.1347	4.2731	3.3736	4.9479	1.0736	5.6581	3.8529	6.1749	2.1415	6.4767	3.3826	3.8030	4.2472	5.0558		6.2496	4.9293	7.0723	2.4670	7.5354	4.2710
H19	4.5072	5.5685	3.3748	6.7410	2.1367	7.9290	3.8558	6.9686	1.0763	9.1375	3.3781	8.3125	2.1380	9.3066	2.4801	8.0090	4.9293	6.2496		10.0573	4.2665	8.7003	2.4651	10.3316
H20	5.5685	4.5072	6.7410	3.3748	7.9290	2.1367	6.9686	3.8558	9.1375	1.0763	8.3125	3.3781	9.3066	2.1380	8.0090	2.4801	6.2496	4.9293	10.0573		8.7003	4.2665	10.3316	2.4651
H21	4.6065	4.7804	3.3692	6.1829	3.8419	6.7397	2.1293	7.1863	3.3747	8.1248	1.0766	8.4911	2.1400	8.9081	4.9174	6.2341	2.4670	7.0723	4.2665	8.7003		9.3084	2.4631	9.9750
H22	4.7804	4.6065	6.1829	3.3692	6.7397	3.8419	7.1863	2.1293	8.1248	3.3747	8.4911	1.0766	8.9081	2.1400	6.2341	4.9174	7.0723	2.4670	8.7003	4.2665	9.3084		9.9750	2.4631
H23	5.2599	5.9435	3.8447	7.3292	3.3719	8.2301	3.3766	7.9810	2.1364	9.5790	2.1408	9.3592	1.0767	10.0844	4.2729	7.9817	4.2710	7.5354	2.4651	10.3316	2.4631	9.9750		11.1574
H24	5.9435	5.2599	7.3292	3.8447	8.2301	3.3719	7.9810	3.3766	9.5790	2.1364	9.3592	2.1408	10.0844	1.0767	7.9817	4.2729	7.5354	4.2710	10.3316	2.4651	9.9750	2.4631	11.1574

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.304	N1	C3	C5	115.517
N1	C3	C7	124.316	N2	N1	C3	115.304
N2	C4	C6	115.517	N2	C4	C8	124.316
C3	C5	C9	120.162	C3	C5	H15	118.613
C3	C7	C11	119.455	C3	C7	H17	119.473
C4	C6	C10	120.162	C4	C6	H16	118.613
C4	C8	C12	119.455	C4	C8	H18	119.473
C5	C3	C7	120.167	C5	C9	C13	119.798
C5	C9	H19	119.936	C6	C4	C8	120.167
C6	C10	C14	119.798	C6	C10	H20	119.936
C7	C11	C13	120.451	C7	C11	H21	119.672
C8	C12	C14	120.451	C8	C12	H22	119.672
C9	C5	H15	121.225	C9	C13	C11	119.967
C9	C13	H23	120.086	C10	C6	H16	121.225
C10	C14	C12	119.967	C10	C14	H24	120.086
C11	C7	H17	121.072	C11	C13	H23	119.947
C12	C8	H18	121.072	C12	C14	H24	119.947
C13	C9	H19	120.266	C13	C11	H21	119.877
C14	C10	H20	120.266	C14	C12	H22	119.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CID/6-311G*

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 C12H10N2 (azobenzene)

using model chemistry: CID/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)