CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-572.530122
Energy at 298.15K	-572.541119
HF Energy	-572.530122
Nuclear repulsion energy	743.417587

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3122	0.00
2	A_g	3130	3105	0.00
3	A_g	3119	3094	0.00
4	A_g	3108	3082	0.00
5	A_g	3097	3072	0.00
6	A_g	1592	1579	0.00
7	A_g	1576	1564	0.00
8	A_g	1484	1472	0.00
9	A_g	1467	1455	0.00
10	A_g	1399	1388	0.00
11	A_g	1341	1330	0.00
12	A_g	1309	1298	0.00
13	A_g	1179	1169	0.00
14	A_g	1162	1153	0.00
15	A_g	1122	1113	0.00
16	A_g	1072	1064	0.00
17	A_g	1015	1007	0.00
18	A_g	988	980	0.00
19	A_g	907	900	0.00
20	A_g	665	659	0.00
21	A_g	610	605	0.00
22	A_g	298	296	0.00
23	A_g	216	214	0.00
24	A_u	967	959	1.00
25	A_u	944	936	0.04
26	A_u	916	908	6.50
27	A_u	834	827	0.00
28	A_u	774	768	49.15
29	A_u	682	677	47.24
30	A_u	541	536	5.33
31	A_u	405	402	0.01
32	A_u	296	294	0.80
33	A_u	61	61	1.20
34	A_u	25	24	0.06
35	B_g	967	959	0.00
36	B_g	944	936	0.00
37	B_g	911	904	0.00
38	B_g	835	828	0.00
39	B_g	756	750	0.00
40	B_g	676	670	0.00
41	B_g	476	472	0.00
42	B_g	409	405	0.00
43	B_g	247	245	0.00
44	B_g	107	106	0.00
45	B_u	3147	3122	12.25
46	B_u	3130	3105	50.26
47	B_u	3119	3094	77.01
48	B_u	3108	3082	33.75
49	B_u	3097	3072	6.12
50	B_u	1590	1578	5.89
51	B_u	1573	1560	3.62
52	B_u	1483	1471	6.97
53	B_u	1454	1442	9.38
54	B_u	1339	1328	6.79
55	B_u	1305	1294	2.40
56	B_u	1213	1204	14.91
57	B_u	1162	1153	0.32
58	B_u	1149	1140	42.86
59	B_u	1076	1068	10.39
60	B_u	1015	1007	8.76
61	B_u	987	979	3.61
62	B_u	811	805	0.62
63	B_u	616	611	0.53
64	B_u	532	527	7.79
65	B_u	515	510	23.59
66	B_u	84	84	1.75

Unscaled Zero Point Vibrational Energy (zpe) 40638.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 40309.5 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 BLYP/6-31G*

A	B	C
0.08968	0.00959	0.00866

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.004	0.632
N2	-0.004	-0.632
C3	1.299	1.252
C4	-1.299	-1.252
C5	1.299	2.663
C6	-1.299	-2.663
C7	2.527	0.547
C8	-2.527	-0.547
C9	2.514	3.371
C10	-2.514	-3.371
C11	3.734	1.258
C12	-3.734	-1.258
C13	3.733	2.670
C14	-3.733	-2.670
H15	0.338	3.182
H16	-0.338	-3.182
H17	2.510	-0.544
H18	-2.510	0.544
H19	2.507	4.464
H20	-2.507	-4.464
H21	4.683	0.714
H22	-4.683	-0.714
H23	4.680	3.216
H24	-4.680	-3.216

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		1.2630	1.4362	2.2909	2.4091	3.5429	2.5239	2.7918	3.7150	4.7286	3.7820	4.1885	4.2490	4.9861	2.5718	3.8284	2.7674	2.5154	4.5773	5.6807	4.6798	4.8769	5.3423	6.0616
N2	1.2630		2.2909	1.4362	3.5429	2.4091	2.7918	2.5239	4.7286	3.7150	4.1885	3.7820	4.9861	4.2490	3.8284	2.5718	2.5154	2.7674	5.6807	4.5773	4.8769	4.6798	6.0616	5.3423
C3	1.4362	2.2909		3.6092	1.4105	4.6991	1.4157	4.2280	2.4419	5.9928	2.4348	5.6245	2.8159	6.3798	2.1555	4.7266	2.1660	3.8742	3.4312	6.8677	3.4266	6.2975	3.9094	7.4643
C4	2.2909	1.4362	3.6092		4.6991	1.4105	4.2280	1.4157	5.9928	2.4419	5.6245	2.4348	6.3798	2.8159	4.7266	2.1555	3.8742	2.1660	6.8677	3.4312	6.2975	3.4266	7.4643	3.9094
C5	2.4091	3.5429	1.4105	4.6991		5.9259	2.4462	4.9941	1.4057	7.1376	2.8113	6.3800	2.4333	7.3318	1.0924	6.0695	3.4275	4.3587	2.1685	8.0796	3.9050	6.8699	3.4254	8.3851
C6	3.5429	2.4091	4.6991	1.4105	5.9259		4.9941	2.4462	7.1376	1.4057	6.3800	2.8113	7.3318	2.4333	6.0695	1.0924	4.3587	3.4275	8.0796	2.1685	6.8699	3.9050	8.3851	3.4254
C7	2.5239	2.7918	1.4157	4.2280	2.4462	4.9941		5.1704	2.8241	6.3839	1.4010	6.5156	2.4413	7.0374	3.4252	4.7019	1.0909	5.0363	3.9172	7.1026	2.1631	7.3195	3.4292	8.1297
C8	2.7918	2.5239	4.2280	1.4157	4.9941	2.4462	5.1704		6.3839	2.8241	6.5156	1.4010	7.0374	2.4413	4.7019	3.4252	5.0363	1.0909	7.1026	3.9172	7.3195	2.1631	8.1297	3.4292
C9	3.7150	4.7286	2.4419	5.9928	1.4057	7.1376	2.8241	6.3839		8.4099	2.4406	7.7754	1.4063	8.6892	2.1839	7.1461	3.9148	5.7641	1.0931	9.3055	3.4302	8.2755	2.1717	9.7536
C10	4.7286	3.7150	5.9928	2.4419	7.1376	1.4057	6.3839	2.8241	8.4099		7.7754	2.4406	8.6892	1.4063	7.1461	2.1839	5.7641	3.9148	9.3055	1.0931	8.2755	3.4302	9.7536	2.1717
C11	3.7820	4.1885	2.4348	5.6245	2.8113	6.3800	1.4010	6.5156	2.4406	7.7754		7.8803	1.4121	8.4364	3.9034	6.0239	2.1781	6.2844	3.4334	8.4668	1.0937	8.6453	2.1749	9.5292
C12	4.1885	3.7820	5.6245	2.4348	6.3800	2.8113	6.5156	1.4010	7.7754	2.4406	7.8803		8.4364	1.4121	6.0239	3.9034	6.2844	2.1781	8.4668	3.4334	8.6453	1.0937	9.5292	2.1749
C13	4.2490	4.9861	2.8159	6.3798	2.4333	7.3318	2.4413	7.0374	1.4063	8.6892	1.4121	8.4364		9.1780	3.4330	7.1278	3.4383	6.5942	2.1731	9.4773	2.1744	9.0707	1.0935	10.2668
C14	4.9861	4.2490	6.3798	2.8159	7.3318	2.4333	7.0374	2.4413	8.6892	1.4063	8.4364	1.4121	9.1780		7.1278	3.4330	6.5942	3.4383	9.4773	2.1731	9.0707	2.1744	10.2668	1.0935
H15	2.5718	3.8284	2.1555	4.7266	1.0924	6.0695	3.4252	4.7019	2.1839	7.1461	3.9034	6.0239	3.4330	7.1278		6.3990	4.3123	3.8815	2.5197	8.1578	4.9971	6.3553	4.3420	8.1306
H16	3.8284	2.5718	4.7266	2.1555	6.0695	1.0924	4.7019	3.4252	7.1461	2.1839	6.0239	3.9034	7.1278	3.4330	6.3990		3.8815	4.3123	8.1578	2.5197	6.3553	4.9971	8.1306	4.3420
H17	2.7674	2.5154	2.1660	3.8742	3.4275	4.3587	1.0909	5.0363	3.9148	5.7641	2.1781	6.2844	3.4383	6.5942	4.3123	3.8815		5.1358	5.0080	6.3666	2.5115	7.1950	4.3412	7.6699
H18	2.5154	2.7674	3.8742	2.1660	4.3587	3.4275	5.0363	1.0909	5.7641	3.9148	6.2844	2.1781	6.5942	3.4383	3.8815	4.3123	5.1358		6.3666	5.0080	7.1950	2.5115	7.6699	4.3412
H19	4.5773	5.6807	3.4312	6.8677	2.1685	8.0796	3.9172	7.1026	1.0931	9.3055	3.4334	8.4668	2.1731	9.4773	2.5197	8.1578	5.0080	6.3666		10.2396	4.3358	8.8607	2.5058	10.5181
H20	5.6807	4.5773	6.8677	3.4312	8.0796	2.1685	7.1026	3.9172	9.3055	1.0931	8.4668	3.4334	9.4773	2.1731	8.1578	2.5197	6.3666	5.0080	10.2396		8.8607	4.3358	10.5181	2.5058
H21	4.6798	4.8769	3.4266	6.2975	3.9050	6.8699	2.1631	7.3195	3.4302	8.2755	1.0937	8.6453	2.1744	9.0707	4.9971	6.3553	2.5115	7.1950	4.3358	8.8607		9.4749	2.5019	10.1545
H22	4.8769	4.6798	6.2975	3.4266	6.8699	3.9050	7.3195	2.1631	8.2755	3.4302	8.6453	1.0937	9.0707	2.1744	6.3553	4.9971	7.1950	2.5115	8.8607	4.3358	9.4749		10.1545	2.5019
H23	5.3423	6.0616	3.9094	7.4643	3.4254	8.3851	3.4292	8.1297	2.1717	9.7536	2.1749	9.5292	1.0935	10.2668	4.3420	8.1306	4.3412	7.6699	2.5058	10.5181	2.5019	10.1545		11.3565
H24	6.0616	5.3423	7.4643	3.9094	8.3851	3.4254	8.1297	3.4292	9.7536	2.1717	9.5292	2.1749	10.2668	1.0935	8.1306	4.3420	7.6699	4.3412	10.5181	2.5058	10.1545	2.5019	11.3565

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.000	N1	C3	C5	115.616
N1	C3	C7	124.497	N2	N1	C3	116.000
N2	C4	C6	115.616	N2	C4	C8	124.497
C3	C5	C9	120.249	C3	C5	H15	118.349
C3	C7	C11	119.635	C3	C7	H17	118.991
C4	C6	C10	120.249	C4	C6	H16	118.349
C4	C8	C12	119.635	C4	C8	H18	118.991
C5	C3	C7	119.887	C5	C9	C13	119.837
C5	C9	H19	119.896	C6	C4	C8	119.887
C6	C10	C14	119.837	C6	C10	H20	119.896
C7	C11	C13	120.415	C7	C11	H21	119.735
C8	C12	C14	120.415	C8	C12	H22	119.735
C9	C5	H15	121.402	C9	C13	C11	119.977
C9	C13	H23	120.104	C10	C6	H16	121.402
C10	C14	C12	119.977	C10	C14	H24	120.104
C11	C7	H17	121.374	C11	C13	H23	119.919
C12	C8	H18	121.374	C12	C14	H24	119.919
C13	C9	H19	120.267	C13	C11	H21	119.850
C14	C10	H20	120.267	C14	C12	H22	119.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.302
2	N	-0.302
3	C	0.282
4	C	0.282
5	C	-0.117
6	C	-0.117
7	C	-0.102
8	C	-0.102
9	C	-0.109
10	C	-0.109
11	C	-0.118
12	C	-0.118
13	C	-0.089
14	C	-0.089
15	H	0.111
16	H	0.111
17	H	0.124
18	H	0.124
19	H	0.107
20	H	0.107
21	H	0.108
22	H	0.108
23	H	0.106
24	H	0.106

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	-66.198	5.252	0.000
y	5.252	-69.013	0.000
z	0.000	0.000	-84.483

Traceless
	x	y	z
x	10.550	5.252	0.000
y	5.252	6.327	0.000
z	0.000	0.000	-16.877

Polar
3z²-r²	-33.753
x²-y²	2.815
xy	5.252
xz	0.000
yz	0.000

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

	x	y	z
x	37.352	12.916	0.000
y	12.916	31.679	0.000
z	0.000	0.000	6.714

<r²> (average value of r²) Å²

<r²>	1115.430
(<r²>)^1/2	33.398

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)