CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-572.194918
Energy at 298.15K	-572.206381
HF Energy	-572.194918
Nuclear repulsion energy	753.145649

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3103	0.00
2	A_g	3224	3090	0.00
3	A_g	3214	3081	0.00
4	A_g	3203	3070	0.00
5	A_g	3193	3060	0.00
6	A_g	1682	1612	0.00
7	A_g	1663	1594	0.00
8	A_g	1598	1531	0.00
9	A_g	1523	1460	0.00
10	A_g	1499	1437	0.00
11	A_g	1389	1332	0.00
12	A_g	1345	1289	0.00
13	A_g	1227	1176	0.00
14	A_g	1185	1136	0.00
15	A_g	1178	1129	0.00
16	A_g	1104	1058	0.00
17	A_g	1054	1010	0.00
18	A_g	1023	980	0.00
19	A_g	949	910	0.00
20	A_g	685	657	0.00
21	A_g	625	600	0.00
22	A_g	309	296	0.00
23	A_g	227	217	0.00
24	A_u	1014	972	1.63
25	A_u	992	950	0.00
26	A_u	959	919	10.15
27	A_u	863	827	0.02
28	A_u	805	771	66.57
29	A_u	708	679	98.80
30	A_u	562	539	17.47
31	A_u	418	401	0.01
32	A_u	310	297	0.50
33	A_u	64	62	1.56
34	A_u	23	22	0.02
35	B_g	1013	971	0.00
36	B_g	992	951	0.00
37	B_g	954	914	0.00
38	B_g	864	829	0.00
39	B_g	785	752	0.00
40	B_g	703	674	0.00
41	B_g	492	472	0.00
42	B_g	422	405	0.00
43	B_g	259	248	0.00
44	B_g	104	99	0.00
45	B_u	3237	3103	10.54
46	B_u	3224	3090	41.89
47	B_u	3214	3081	49.61
48	B_u	3203	3070	22.86
49	B_u	3192	3060	2.44
50	B_u	1675	1605	2.85
51	B_u	1657	1588	5.08
52	B_u	1536	1472	14.17
53	B_u	1499	1437	16.03
54	B_u	1386	1329	8.74
55	B_u	1339	1283	1.65
56	B_u	1282	1228	27.34
57	B_u	1185	1136	0.34
58	B_u	1181	1132	28.54
59	B_u	1109	1063	17.30
60	B_u	1053	1009	15.49
61	B_u	1022	979	3.61
62	B_u	849	813	0.78
63	B_u	632	606	0.69
64	B_u	548	525	5.45
65	B_u	533	511	25.75
66	B_u	86	83	1.90

Unscaled Zero Point Vibrational Energy (zpe) 42141.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 40392.4 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 PBE1PBE/6-311G*

A	B	C
0.09193	0.00985	0.00890

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.623
N2	0.005	-0.623
C3	1.270	1.227
C4	-1.270	-1.227
C5	1.276	2.621
C6	-1.276	-2.621
C7	2.479	0.524
C8	-2.479	-0.524
C9	2.479	3.314
C10	-2.479	-3.314
C11	3.675	1.220
C12	-3.675	-1.220
C13	3.679	2.614
C14	-3.679	-2.614
H15	0.322	3.139
H16	-0.322	-3.139
H17	2.451	-0.559
H18	-2.451	0.559
H19	2.480	4.400
H20	-2.480	-4.400
H21	4.615	0.676
H22	-4.615	-0.676
H23	4.622	3.153
H24	-4.622	-3.153

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		1.2466	1.4112	2.2418	2.3735	3.4847	2.4858	2.7267	3.6622	4.6502	3.7278	4.1064	4.1879	4.8971	2.5366	3.7753	2.7256	2.4463	4.5206	5.5995	4.6200	4.7890	5.2734	5.9645
N2	1.2466		2.2418	1.4112	3.4847	2.3735	2.7267	2.4858	4.6502	3.6622	4.1064	3.7278	4.8971	4.1879	3.7753	2.5366	2.4463	2.7256	5.5995	4.5206	4.7890	4.6200	5.9645	5.2734
C3	1.4112	2.2418		3.5327	1.3939	4.6148	1.3985	4.1378	2.4117	5.8892	2.4045	5.5172	2.7798	6.2655	2.1335	4.6474	2.1415	3.7802	3.3951	6.7621	3.3896	6.1849	3.8655	7.3420
C4	2.2418	1.4112	3.5327		4.6148	1.3939	4.1378	1.3985	5.8892	2.4117	5.5172	2.4045	6.2655	2.7798	4.6474	2.1335	3.7802	2.1415	6.7621	3.3951	6.1849	3.3896	7.3420	3.8655
C5	2.3735	3.4847	1.3939	4.6148		5.8309	2.4180	4.8980	1.3881	7.0237	2.7783	6.2660	2.4031	7.2089	1.0852	5.9776	3.3907	4.2590	2.1474	7.9625	3.8641	6.7506	3.3879	8.2540
C6	3.4847	2.3735	4.6148	1.3939	5.8309		4.8980	2.4180	7.0237	1.3881	6.2660	2.7783	7.2089	2.4031	5.9776	1.0852	4.2590	3.3907	7.9625	2.1474	6.7506	3.8641	8.2540	3.3879
C7	2.4858	2.7267	1.3985	4.1378	2.4180	4.8980		5.0670	2.7907	6.2696	1.3836	6.3956	2.4109	6.9115	3.3896	4.6107	1.0836	4.9294	3.8761	6.9876	2.1412	7.1940	3.3920	7.9961
C8	2.7267	2.4858	4.1378	1.3985	4.8980	2.4180	5.0670		6.2696	2.7907	6.3956	1.3836	6.9115	2.4109	4.6107	3.3896	4.9294	1.0836	6.9876	3.8761	7.1940	2.1412	7.9961	3.3920
C9	3.6622	4.6502	2.4117	5.8892	1.3881	7.0237	2.7907	6.2696		8.2776	2.4122	7.6434	1.3896	8.5482	2.1638	7.0347	3.8740	5.6469	1.0854	9.1703	3.3948	8.1386	2.1493	9.6045
C10	4.6502	3.6622	5.8892	2.4117	7.0237	1.3881	6.2696	2.7907	8.2776		7.6434	2.4122	8.5482	1.3896	7.0347	2.1638	5.6469	3.8740	9.1703	1.0854	8.1386	3.3948	9.6045	2.1493
C11	3.7278	4.1064	2.4045	5.5172	2.7783	6.2660	1.3836	6.3956	2.4122	7.6434		7.7436	1.3950	8.2933	3.8631	5.9134	2.1595	6.1607	3.3974	8.3338	1.0859	8.5032	2.1530	9.3783
C12	4.1064	3.7278	5.5172	2.4045	6.2660	2.7783	6.3956	1.3836	7.6434	2.4122	7.7436		8.2933	1.3950	5.9134	3.8631	6.1607	2.1595	8.3338	3.3974	8.5032	1.0859	9.3783	2.1530
C13	4.1879	4.8971	2.7798	6.2655	2.4031	7.2089	2.4109	6.9115	1.3896	8.5482	1.3950	8.2933		9.0270	3.3977	7.0078	3.4035	6.4650	2.1509	9.3344	2.1526	8.9225	1.0857	10.1080
C14	4.8971	4.1879	6.2655	2.7798	7.2089	2.4031	6.9115	2.4109	8.5482	1.3896	8.2933	1.3950	9.0270		7.0078	3.3977	6.4650	3.4035	9.3344	2.1509	8.9225	2.1526	10.1080	1.0857
H15	2.5366	3.7753	2.1335	4.6474	1.0852	5.9776	3.3896	4.6107	2.1638	7.0347	3.8631	5.9134	3.3977	7.0078		6.3104	4.2669	3.7868	2.4990	8.0423	4.9489	6.2386	4.2999	8.0018
H16	3.7753	2.5366	4.6474	2.1335	5.9776	1.0852	4.6107	3.3896	7.0347	2.1638	5.9134	3.8631	7.0078	3.3977	6.3104		3.7868	4.2669	8.0423	2.4990	6.2386	4.9489	8.0018	4.2999
H17	2.7256	2.4463	2.1415	3.7802	3.3907	4.2590	1.0836	4.9294	3.8740	5.6469	2.1595	6.1607	3.4035	6.4650	4.2669	3.7868		5.0272	4.9594	6.2493	2.4918	7.0661	4.3008	7.5330
H18	2.4463	2.7256	3.7802	2.1415	4.2590	3.3907	4.9294	1.0836	5.6469	3.8740	6.1607	2.1595	6.4650	3.4035	3.7868	4.2669	5.0272		6.2493	4.9594	7.0661	2.4918	7.5330	4.3008
H19	4.5206	5.5995	3.3951	6.7621	2.1474	7.9625	3.8761	6.9876	1.0854	9.1703	3.3974	8.3338	2.1509	9.3344	2.4990	8.0423	4.9594	6.2493		10.1008	4.2927	8.7228	2.4788	10.3670
H20	5.5995	4.5206	6.7621	3.3951	7.9625	2.1474	6.9876	3.8761	9.1703	1.0854	8.3338	3.3974	9.3344	2.1509	8.0423	2.4990	6.2493	4.9594	10.1008		8.7228	4.2927	10.3670	2.4788
H21	4.6200	4.7890	3.3896	6.1849	3.8641	6.7506	2.1412	7.1940	3.3948	8.1386	1.0859	8.5032	2.1526	8.9225	4.9489	6.2386	2.4918	7.0661	4.2927	8.7228		9.3276	2.4772	9.9986
H22	4.7890	4.6200	6.1849	3.3896	6.7506	3.8641	7.1940	2.1412	8.1386	3.3948	8.5032	1.0859	8.9225	2.1526	6.2386	4.9489	7.0661	2.4918	8.7228	4.2927	9.3276		9.9986	2.4772
H23	5.2734	5.9645	3.8655	7.3420	3.3879	8.2540	3.3920	7.9961	2.1493	9.6045	2.1530	9.3783	1.0857	10.1080	4.2999	8.0018	4.3008	7.5330	2.4788	10.3670	2.4772	9.9986		11.1899
H24	5.9645	5.2734	7.3420	3.8655	8.2540	3.3879	7.9961	3.3920	9.6045	2.1493	9.3783	2.1530	10.1080	1.0857	8.0018	4.2999	7.5330	4.3008	10.3670	2.4788	9.9986	2.4772	11.1899

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.883	N1	C3	C5	115.589
N1	C3	C7	124.441	N2	N1	C3	114.883
N2	C4	C6	115.589	N2	C4	C8	124.441
C3	C5	C9	120.192	C3	C5	H15	118.233
C3	C7	C11	119.599	C3	C7	H17	118.718
C4	C6	C10	120.192	C4	C6	H16	118.233
C4	C8	C12	119.599	C4	C8	H18	118.718
C5	C3	C7	119.971	C5	C9	C13	119.802
C5	C9	H19	119.996	C6	C4	C8	119.971
C6	C10	C14	119.802	C6	C10	H20	119.996
C7	C11	C13	120.373	C7	C11	H21	119.756
C8	C12	C14	120.373	C8	C12	H22	119.756
C9	C5	H15	121.575	C9	C13	C11	120.063
C9	C13	H23	120.023	C10	C6	H16	121.575
C10	C14	C12	120.063	C10	C14	H24	120.023
C11	C7	H17	121.683	C11	C13	H23	119.914
C12	C8	H18	121.683	C12	C14	H24	119.914
C13	C9	H19	120.202	C13	C11	H21	119.871
C14	C10	H20	120.202	C14	C12	H22	119.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.236
2	N	-0.236
3	C	0.127
4	C	0.127
5	C	-0.195
6	C	-0.195
7	C	-0.160
8	C	-0.160
9	C	-0.208
10	C	-0.208
11	C	-0.209
12	C	-0.209
13	C	-0.191
14	C	-0.191
15	H	0.216
16	H	0.216
17	H	0.229
18	H	0.229
19	H	0.209
20	H	0.209
21	H	0.210
22	H	0.210
23	H	0.209
24	H	0.209

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.607	5.071	0.000
y	5.071	-68.178	0.000
z	0.000	0.000	-87.164

Traceless
	x	y	z
x	12.064	5.071	0.000
y	5.071	8.208	0.000
z	0.000	0.000	-20.272

Polar
3z²-r²	-40.544
x²-y²	2.571
xy	5.071
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	34.253	10.600	0.000
y	10.600	30.085	0.000
z	0.000	0.000	8.458

<r²> (average value of r²) Å²

<r²>	1087.473
(<r²>)^1/2	32.977

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)