CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-570.152432
Energy at 298.15K	-570.163036
HF Energy	-568.857188
Nuclear repulsion energy	739.670092

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3061	0.00
2	A_g	3212	3052	0.00
3	A_g	3200	3040	0.00
4	A_g	3189	3030	0.00
5	A_g	3179	3020	0.00
6	A_g	1627	1545	0.00
7	A_g	1615	1534	0.00
8	A_g	1520	1444	0.00
9	A_g	1501	1426	0.00
10	A_g	1395	1326	0.00
11	A_g	1374	1306	0.00
12	A_g	1298	1233	0.00
13	A_g	1226	1165	0.00
14	A_g	1226	1165	0.00
15	A_g	1171	1112	0.00
16	A_g	1109	1054	0.00
17	A_g	1049	997	0.00
18	A_g	1023	972	0.00
19	A_g	915	869	0.00
20	A_g	690	656	0.00
21	A_g	636	604	0.00
22	A_g	302	287	0.00
23	A_g	220	209	0.00
24	A_u	869	826	0.15
25	A_u	863	820	0.73
26	A_u	845	803	1.00
27	A_u	809	769	0.01
28	A_u	721	685	184.87
29	A_u	543	516	8.48
30	A_u	454	431	3.12
31	A_u	395	375	0.01
32	A_u	294	280	0.62
33	A_u	60	57	1.40
34	A_u	19	18	0.05
35	B_g	868	825	0.00
36	B_g	862	819	0.00
37	B_g	845	803	0.00
38	B_g	810	770	0.00
39	B_g	717	682	0.00
40	B_g	456	433	0.00
41	B_g	449	426	0.00
42	B_g	395	376	0.00
43	B_g	229	218	0.00
44	B_g	73	69	0.00
45	B_u	3222	3061	16.55
46	B_u	3212	3051	48.66
47	B_u	3200	3040	44.26
48	B_u	3189	3030	17.67
49	B_u	3179	3020	0.69
50	B_u	1627	1546	1.57
51	B_u	1613	1533	4.60
52	B_u	1525	1449	15.66
53	B_u	1496	1421	13.10
54	B_u	1393	1323	6.41
55	B_u	1365	1297	2.98
56	B_u	1252	1190	7.23
57	B_u	1226	1164	0.34
58	B_u	1205	1145	45.79
59	B_u	1113	1058	8.39
60	B_u	1048	996	21.70
61	B_u	1025	974	1.62
62	B_u	827	786	0.34
63	B_u	642	610	0.28
64	B_u	553	525	2.87
65	B_u	530	504	15.76
66	B_u	84	80	1.82

Unscaled Zero Point Vibrational Energy (zpe) 40999.3 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 38953.4 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 MP2=FULL/6-31G

A	B	C
0.08895	0.00947	0.00856

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.655
N2	0.007	-0.655
C3	1.306	1.264
C4	-1.306	-1.264
C5	1.306	2.677
C6	-1.306	-2.677
C7	2.523	0.540
C8	-2.523	-0.540
C9	2.530	3.376
C10	-2.530	-3.376
C11	3.741	1.247
C12	-3.741	-1.247
C13	3.749	2.663
C14	-3.749	-2.663
H15	0.348	3.198
H16	-0.348	-3.198
H17	2.497	-0.549
H18	-2.497	0.549
H19	2.534	4.467
H20	-2.534	-4.467
H21	4.684	0.698
H22	-4.684	-0.698
H23	4.697	3.202
H24	-4.697	-3.202

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		1.3094	1.4471	2.3171	2.4106	3.5755	2.5328	2.7859	3.7205	4.7556	3.7938	4.1900	4.2589	5.0011	2.5682	3.8680	2.7782	2.4927	4.5815	5.7113	4.6907	4.8689	5.3495	6.0725
N2	1.3094		2.3171	1.4471	3.5755	2.4106	2.7859	2.5328	4.7556	3.7205	4.1900	3.7938	5.0011	4.2589	3.8680	2.5682	2.4927	2.7782	5.7113	4.5815	4.8689	4.6907	6.0725	5.3495
C3	1.4471	2.3171		3.6348	1.4125	4.7275	1.4166	4.2330	2.4413	6.0205	2.4348	5.6365	2.8153	6.4010	2.1585	4.7589	2.1695	3.8697	3.4304	6.8986	3.4250	6.3030	3.9061	7.4822
C4	2.3171	1.4471	3.6348		4.7275	1.4125	4.2330	1.4166	6.0205	2.4413	5.6365	2.4348	6.4010	2.8153	4.7589	2.1585	3.8697	2.1695	6.8986	3.4304	6.3030	3.4250	7.4822	3.9061
C5	2.4106	3.5755	1.4125	4.7275		5.9562	2.4592	5.0010	1.4100	7.1659	2.8236	6.3920	2.4432	7.3526	1.0909	6.1031	3.4386	4.3576	2.1713	8.1102	3.9145	6.8751	3.4320	8.4021
C6	3.5755	2.4106	4.7275	1.4125	5.9562		5.0010	2.4592	7.1659	1.4100	6.3920	2.8236	7.3526	2.4432	6.1031	1.0909	4.3576	3.4386	8.1102	2.1713	6.8751	3.9145	8.4021	3.4320
C7	2.5328	2.7859	1.4166	4.2330	2.4592	5.0010		5.1612	2.8363	6.3933	1.4073	6.5139	2.4512	7.0429	3.4351	4.7137	1.0894	5.0207	3.9269	7.1170	2.1661	7.3129	3.4368	8.1328
C8	2.7859	2.5328	4.2330	1.4166	5.0010	2.4592	5.1612		6.3933	2.8363	6.5139	1.4073	7.0429	2.4512	4.7137	3.4351	5.0207	1.0894	7.1170	3.9269	7.3129	2.1661	8.1328	3.4368
C9	3.7205	4.7556	2.4413	6.0205	1.4100	7.1659	2.8363	6.3933		8.4381	2.4497	7.7904	1.4125	8.7119	2.1895	7.1768	3.9255	5.7676	1.0906	9.3361	3.4365	8.2851	2.1744	9.7728
C10	4.7556	3.7205	6.0205	2.4413	7.1659	1.4100	6.3933	2.8363	8.4381		7.7904	2.4497	8.7119	1.4125	7.1768	2.1895	5.7676	3.9255	9.3361	1.0906	8.2851	3.4365	9.7728	2.1744
C11	3.7938	4.1900	2.4348	5.6365	2.8236	6.3920	1.4073	6.5139	2.4497	7.7904		7.8857	1.4163	8.4485	3.9141	6.0392	2.1841	6.2766	3.4388	8.4864	1.0909	8.6460	2.1769	9.5388
C12	4.1900	3.7938	5.6365	2.4348	6.3920	2.8236	6.5139	1.4073	7.7904	2.4497	7.8857		8.4485	1.4163	6.0392	3.9141	6.2766	2.1841	8.4864	3.4388	8.6460	1.0909	9.5388	2.1769
C13	4.2589	5.0011	2.8153	6.4010	2.4432	7.3526	2.4512	7.0429	1.4125	8.7119	1.4163	8.4485		9.1970	3.4431	7.1510	3.4473	6.5942	2.1748	9.5034	2.1754	9.0781	1.0909	10.2829
C14	5.0011	4.2589	6.4010	2.8153	7.3526	2.4432	7.0429	2.4512	8.7119	1.4125	8.4485	1.4163	9.1970		7.1510	3.4431	6.5942	3.4473	9.5034	2.1748	9.0781	2.1754	10.2829	1.0909
H15	2.5682	3.8680	2.1585	4.7589	1.0909	6.1031	3.4351	4.7137	2.1895	7.1768	3.9141	6.0392	3.4431	7.1510		6.4343	4.3200	3.8874	2.5280	8.1891	5.0050	6.3641	4.3496	8.1496
H16	3.8680	2.5682	4.7589	2.1585	6.1031	1.0909	4.7137	3.4351	7.1768	2.1895	6.0392	3.9141	7.1510	3.4431	6.4343		3.8874	4.3200	8.1891	2.5280	6.3641	5.0050	8.1496	4.3496
H17	2.7782	2.4927	2.1695	3.8697	3.4386	4.3576	1.0894	5.0207	3.9255	5.7676	2.1841	6.2766	3.4473	6.5942	4.3200	3.8874		5.1137	5.0161	6.3770	2.5175	7.1825	4.3487	7.6681
H18	2.4927	2.7782	3.8697	2.1695	4.3576	3.4386	5.0207	1.0894	5.7676	3.9255	6.2766	2.1841	6.5942	3.4473	3.8874	4.3200	5.1137		6.3770	5.0161	7.1825	2.5175	7.6681	4.3487
H19	4.5815	5.7113	3.4304	6.8986	2.1713	8.1102	3.9269	7.1170	1.0906	9.3361	3.4388	8.4864	2.1748	9.5034	2.5280	8.1891	5.0161	6.3770		10.2716	4.3383	8.8760	2.5057	10.5408
H20	5.7113	4.5815	6.8986	3.4304	8.1102	2.1713	7.1170	3.9269	9.3361	1.0906	8.4864	3.4388	9.5034	2.1748	8.1891	2.5280	6.3770	5.0161	10.2716		8.8760	4.3383	10.5408	2.5057
H21	4.6907	4.8689	3.4250	6.3030	3.9145	6.8751	2.1661	7.3129	3.4365	8.2851	1.0909	8.6460	2.1754	9.0781	5.0050	6.3641	2.5175	7.1825	4.3383	8.8760		9.4712	2.5035	10.1597
H22	4.8689	4.6907	6.3030	3.4250	6.8751	3.9145	7.3129	2.1661	8.2851	3.4365	8.6460	1.0909	9.0781	2.1754	6.3641	5.0050	7.1825	2.5175	8.8760	4.3383	9.4712		10.1597	2.5035
H23	5.3495	6.0725	3.9061	7.4822	3.4320	8.4021	3.4368	8.1328	2.1744	9.7728	2.1769	9.5388	1.0909	10.2829	4.3496	8.1496	4.3487	7.6681	2.5057	10.5408	2.5035	10.1597		11.3697
H24	6.0725	5.3495	7.4822	3.9061	8.4021	3.4320	8.1328	3.4368	9.7728	2.1744	9.5388	2.1769	10.2829	1.0909	8.1496	4.3496	7.6681	4.3487	10.5408	2.5057	10.1597	2.5035	11.3697

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.315	N1	C3	C5	114.903
N1	C3	C7	124.359	N2	N1	C3	114.315
N2	C4	C6	114.903	N2	C4	C8	124.359
C3	C5	C9	119.752	C3	C5	H15	118.574
C3	C7	C11	119.126	C3	C7	H17	119.354
C4	C6	C10	119.752	C4	C6	H16	118.574
C4	C8	C12	119.126	C4	C8	H18	119.354
C5	C3	C7	120.738	C5	C9	C13	119.909
C5	C9	H19	119.984	C6	C4	C8	120.738
C6	C10	C14	119.909	C6	C10	H20	119.984
C7	C11	C13	120.479	C7	C11	H21	119.703
C8	C12	C14	120.479	C8	C12	H22	119.703
C9	C5	H15	121.674	C9	C13	C11	119.996
C9	C13	H23	120.047	C10	C6	H16	121.674
C10	C14	C12	119.996	C10	C14	H24	120.047
C11	C7	H17	121.520	C11	C13	H23	119.957
C12	C8	H18	121.520	C12	C14	H24	119.957
C13	C9	H19	120.107	C13	C11	H21	119.818
C14	C10	H20	120.107	C14	C12	H22	119.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/6-31G

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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)