CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-572.283269
Energy at 298.15K	-572.294674
HF Energy	-571.565029
Nuclear repulsion energy	751.282763

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3099	0.00
2	A_g	3232	3087	0.00
3	A_g	3222	3077	0.00
4	A_g	3212	3068	0.00
5	A_g	3202	3058	0.00
6	A_g	1641	1568	0.00
7	A_g	1632	1558	0.00
8	A_g	1530	1461	0.00
9	A_g	1506	1438	0.00
10	A_g	1474	1408	0.00
11	A_g	1379	1317	0.00
12	A_g	1340	1279	0.00
13	A_g	1214	1159	0.00
14	A_g	1186	1132	0.00
15	A_g	1170	1118	0.00
16	A_g	1099	1050	0.00
17	A_g	1044	997	0.00
18	A_g	1015	969	0.00
19	A_g	936	894	0.00
20	A_g	679	648	0.00
21	A_g	620	592	0.00
22	A_g	306	292	0.00
23	A_g	226	215	0.00
24	A_u	1001	956	1.54
25	A_u	978	934	0.01
26	A_u	956	913	6.56
27	A_u	875	835	0.02
28	A_u	808	772	54.38
29	A_u	710	678	50.59
30	A_u	562	537	7.40
31	A_u	417	399	0.01
32	A_u	309	295	0.63
33	A_u	63	60	1.15
34	A_u	24	22	0.03
35	B_g	1001	956	0.00
36	B_g	978	934	0.00
37	B_g	952	909	0.00
38	B_g	875	836	0.00
39	B_g	790	754	0.00
40	B_g	702	670	0.00
41	B_g	493	471	0.00
42	B_g	420	401	0.00
43	B_g	255	243	0.00
44	B_g	96	92	0.00
45	B_u	3245	3099	7.87
46	B_u	3232	3086	31.30
47	B_u	3222	3077	30.23
48	B_u	3212	3068	15.67
49	B_u	3202	3058	2.30
50	B_u	1640	1567	2.21
51	B_u	1627	1553	5.73
52	B_u	1520	1452	12.33
53	B_u	1486	1419	14.12
54	B_u	1377	1315	7.63
55	B_u	1333	1273	2.41
56	B_u	1262	1206	23.52
57	B_u	1186	1132	0.07
58	B_u	1179	1126	32.41
59	B_u	1102	1053	10.94
60	B_u	1044	997	9.15
61	B_u	1014	969	3.30
62	B_u	837	800	0.20
63	B_u	627	599	0.70
64	B_u	543	518	5.42
65	B_u	528	504	24.04
66	B_u	86	82	1.84

Unscaled Zero Point Vibrational Energy (zpe) 41939.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 40052.1 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 B2PLYP/6-31G(2df,p)

A	B	C
0.09146	0.00980	0.00885

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.630
N2	0.008	-0.630
C3	1.275	1.232
C4	-1.275	-1.232
C5	1.279	2.628
C6	-1.279	-2.628
C7	2.485	0.524
C8	-2.485	-0.524
C9	2.485	3.323
C10	-2.485	-3.323
C11	3.683	1.223
C12	-3.683	-1.223
C13	3.688	2.621
C14	-3.688	-2.621
H15	0.326	3.143
H16	-0.326	-3.143
H17	2.456	-0.557
H18	-2.456	0.557
H19	2.486	4.406
H20	-2.486	-4.406
H21	4.622	0.681
H22	-4.622	-0.681
H23	4.629	3.158
H24	-4.629	-3.158

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		1.2600	1.4174	2.2520	2.3773	3.4976	2.4952	2.7325	3.6700	4.6649	3.7387	4.1158	4.1983	4.9103	2.5349	3.7860	2.7354	2.4494	4.5255	5.6127	4.6299	4.7961	5.2815	5.9750
N2	1.2600		2.2520	1.4174	3.4976	2.3773	2.7325	2.4952	4.6649	3.6700	4.1158	3.7387	4.9103	4.1983	3.7860	2.5349	2.4494	2.7354	5.6127	4.5255	4.7961	4.6299	5.9750	5.2815
C3	1.4174	2.2520		3.5460	1.3965	4.6290	1.4015	4.1499	2.4159	5.9065	2.4082	5.5328	2.7842	6.2832	2.1334	4.6585	2.1436	3.7921	3.3974	6.7774	3.3915	6.1992	3.8676	7.3573
C4	2.2520	1.4174	3.5460		4.6290	1.3965	4.1499	1.4015	5.9065	2.4159	5.5328	2.4082	6.2832	2.7842	4.6585	2.1334	3.7921	2.1436	6.7774	3.3974	6.1992	3.3915	7.3573	3.8676
C5	2.3773	3.4976	1.3965	4.6290		5.8465	2.4250	4.9101	1.3914	7.0421	2.7845	6.2818	2.4086	7.2272	1.0830	5.9903	3.3957	4.2718	2.1485	7.9789	3.8681	6.7656	3.3913	8.2699
C6	3.4976	2.3773	4.6290	1.3965	5.8465		4.9101	2.4250	7.0421	1.3914	6.2818	2.7845	7.2272	2.4086	5.9903	1.0830	4.2718	3.3957	7.9789	2.1485	6.7656	3.8681	8.2699	3.3913
C7	2.4952	2.7325	1.4015	4.1499	2.4250	4.9101		5.0792	2.7988	6.2850	1.3872	6.4108	2.4175	6.9280	3.3935	4.6205	1.0814	4.9414	3.8819	7.0013	2.1424	7.2079	3.3961	8.0104
C8	2.7325	2.4952	4.1499	1.4015	4.9101	2.4250	5.0792		6.2850	2.7988	6.4108	1.3872	6.9280	2.4175	4.6205	3.3935	4.9414	1.0814	7.0013	3.8819	7.2079	2.1424	8.0104	3.3961
C9	3.6700	4.6649	2.4159	5.9065	1.3914	7.0421	2.7988	6.2850		8.2989	2.4178	7.6625	1.3928	8.5697	2.1663	7.0505	3.8799	5.6631	1.0832	9.1898	3.3979	8.1569	2.1505	9.6235
C10	4.6649	3.6700	5.9065	2.4159	7.0421	1.3914	6.2850	2.7988	8.2989		7.6625	2.4178	8.5697	1.3928	7.0505	2.1663	5.6631	3.8799	9.1898	1.0832	8.1569	3.3979	9.6235	2.1505
C11	3.7387	4.1158	2.4082	5.5328	2.7845	6.2818	1.3872	6.4108	2.4178	7.6625		7.7620	1.3981	8.3134	3.8671	5.9275	2.1617	6.1757	3.4010	8.3515	1.0836	8.5203	2.1536	9.3961
C12	4.1158	3.7387	5.5328	2.4082	6.2818	2.7845	6.4108	1.3872	7.6625	2.4178	7.7620		8.3134	1.3981	5.9275	3.8671	6.1757	2.1617	8.3515	3.4010	8.5203	1.0836	9.3961	2.1536
C13	4.1983	4.9103	2.7842	6.2832	2.4086	7.2272	2.4175	6.9280	1.3928	8.5697	1.3981	8.3134		9.0491	3.4019	7.0239	3.4082	6.4819	2.1521	9.3542	2.1531	8.9416	1.0834	10.1277
C14	4.9103	4.1983	6.2832	2.7842	7.2272	2.4086	6.9280	2.4175	8.5697	1.3928	8.3134	1.3981	9.0491		7.0239	3.4019	6.4819	3.4082	9.3542	2.1521	8.9416	2.1531	10.1277	1.0834
H15	2.5349	3.7860	2.1334	4.6585	1.0830	5.9903	3.3935	4.6205	2.1663	7.0505	3.8671	5.9275	3.4019	7.0239		6.3191	4.2689	3.7987	2.5021	8.0557	4.9507	6.2531	4.3029	8.0157
H16	3.7860	2.5349	4.6585	2.1334	5.9903	1.0830	4.6205	3.3935	7.0505	2.1663	5.9275	3.8671	7.0239	3.4019	6.3191		3.7987	4.2689	8.0557	2.5021	6.2531	4.9507	8.0157	4.3029
H17	2.7354	2.4494	2.1436	3.7921	3.3957	4.2718	1.0814	4.9414	3.8799	5.6631	2.1617	6.1757	3.4082	6.4819	4.2689	3.7987		5.0375	4.9631	6.2646	2.4939	7.0791	4.3033	7.5479
H18	2.4494	2.7354	3.7921	2.1436	4.2718	3.3957	4.9414	1.0814	5.6631	3.8799	6.1757	2.1617	6.4819	3.4082	3.7987	4.2689	5.0375		6.2646	4.9631	7.0791	2.4939	7.5479	4.3033
H19	4.5255	5.6127	3.3974	6.7774	2.1485	7.9789	3.8819	7.0013	1.0832	9.1898	3.4010	8.3515	2.1521	9.3542	2.5021	8.0557	4.9631	6.2646		10.1182	4.2940	8.7404	2.4803	10.3845
H20	5.6127	4.5255	6.7774	3.3974	7.9789	2.1485	7.0013	3.8819	9.1898	1.0832	8.3515	3.4010	9.3542	2.1521	8.0557	2.5021	6.2646	4.9631	10.1182		8.7404	4.2940	10.3845	2.4803
H21	4.6299	4.7961	3.3915	6.1992	3.8681	6.7656	2.1424	7.2079	3.3979	8.1569	1.0836	8.5203	2.1531	8.9416	4.9507	6.2531	2.4939	7.0791	4.2940	8.7404		9.3429	2.4769	10.0155
H22	4.7961	4.6299	6.1992	3.3915	6.7656	3.8681	7.2079	2.1424	8.1569	3.3979	8.5203	1.0836	8.9416	2.1531	6.2531	4.9507	7.0791	2.4939	8.7404	4.2940	9.3429		10.0155	2.4769
H23	5.2815	5.9750	3.8676	7.3573	3.3913	8.2699	3.3961	8.0104	2.1505	9.6235	2.1536	9.3961	1.0834	10.1277	4.3029	8.0157	4.3033	7.5479	2.4803	10.3845	2.4769	10.0155		11.2072
H24	5.9750	5.2815	7.3573	3.8676	8.2699	3.3913	8.0104	3.3961	9.6235	2.1505	9.3961	2.1536	10.1277	1.0834	8.0157	4.3029	7.5479	4.3033	10.3845	2.4803	10.0155	2.4769	11.2072

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.394	N1	C3	C5	115.309
N1	C3	C7	124.543	N2	N1	C3	114.394
N2	C4	C6	115.309	N2	C4	C8	124.543
C3	C5	C9	120.127	C3	C5	H15	118.172
C3	C7	C11	119.431	C3	C7	H17	118.818
C4	C6	C10	120.127	C4	C6	H16	118.172
C4	C8	C12	119.431	C4	C8	H18	118.818
C5	C3	C7	120.148	C5	C9	C13	119.786
C5	C9	H19	119.997	C6	C4	C8	120.148
C6	C10	C14	119.786	C6	C10	H20	119.997
C7	C11	C13	120.438	C7	C11	H21	119.739
C8	C12	C14	120.438	C8	C12	H22	119.739
C9	C5	H15	121.700	C9	C13	C11	120.070
C9	C13	H23	120.042	C10	C6	H16	121.700
C10	C14	C12	120.070	C10	C14	H24	120.042
C11	C7	H17	121.752	C11	C13	H23	119.888
C12	C8	H18	121.752	C12	C14	H24	119.888
C13	C9	H19	120.218	C13	C11	H21	119.823
C14	C10	H20	120.218	C14	C12	H22	119.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.237
2	N	-0.237
3	C	0.324
4	C	0.324
5	C	-0.163
6	C	-0.163
7	C	-0.177
8	C	-0.177
9	C	-0.114
10	C	-0.114
11	C	-0.115
12	C	-0.115
13	C	-0.121
14	C	-0.121
15	H	0.120
16	H	0.120
17	H	0.132
18	H	0.132
19	H	0.117
20	H	0.117
21	H	0.117
22	H	0.117
23	H	0.117
24	H	0.117

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	-66.629	4.750	0.000
y	4.750	-68.950	0.000
z	0.000	0.000	-84.570

Traceless
	x	y	z
x	10.131	4.750	0.000
y	4.750	6.650	0.000
z	0.000	0.000	-16.781

Polar
3z²-r²	-33.561
x²-y²	2.320
xy	4.750
xz	0.000
yz	0.000

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

	x	y	z
x	33.409	10.247	0.000
y	10.247	29.283	0.000
z	0.000	0.000	8.108

<r²> (average value of r²) Å²

<r²>	1092.360
(<r²>)^1/2	33.051

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/6-31G(2df,p)

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: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)