CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-572.137855
Energy at 298.15K	-572.149110
HF Energy	-571.523677
Nuclear repulsion energy	749.580966

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3092	0.00
2	A_g	3243	3078	0.00
3	A_g	3233	3069	0.00
4	A_g	3223	3059	0.00
5	A_g	3212	3049	0.00
6	A_g	1664	1579	0.00
7	A_g	1655	1571	0.00
8	A_g	1546	1468	0.00
9	A_g	1527	1450	0.00
10	A_g	1489	1414	0.00
11	A_g	1396	1325	0.00
12	A_g	1359	1290	0.00
13	A_g	1225	1163	0.00
14	A_g	1202	1141	0.00
15	A_g	1184	1124	0.00
16	A_g	1112	1056	0.00
17	A_g	1055	1001	0.00
18	A_g	1023	971	0.00
19	A_g	942	894	0.00
20	A_g	685	650	0.00
21	A_g	628	596	0.00
22	A_g	308	292	0.00
23	A_g	226	214	0.00
24	A_u	969	920	0.24
25	A_u	961	912	0.02
26	A_u	933	885	7.38
27	A_u	860	816	0.00
28	A_u	780	741	92.64
29	A_u	680	645	35.81
30	A_u	551	523	6.79
31	A_u	414	393	0.02
32	A_u	307	292	0.70
33	A_u	63	60	1.24
34	A_u	23	22	0.04
35	B_g	969	920	0.00
36	B_g	961	912	0.00
37	B_g	930	883	0.00
38	B_g	860	817	0.00
39	B_g	766	727	0.00
40	B_g	664	630	0.00
41	B_g	483	458	0.00
42	B_g	417	396	0.00
43	B_g	252	239	0.00
44	B_g	95	90	0.00
45	B_u	3258	3092	7.77
46	B_u	3242	3078	36.02
47	B_u	3233	3069	50.07
48	B_u	3223	3059	23.23
49	B_u	3212	3049	2.02
50	B_u	1664	1580	2.31
51	B_u	1650	1566	5.31
52	B_u	1543	1464	11.49
53	B_u	1508	1431	13.26
54	B_u	1393	1322	8.55
55	B_u	1353	1284	2.56
56	B_u	1270	1205	23.34
57	B_u	1202	1141	0.12
58	B_u	1195	1134	35.22
59	B_u	1116	1059	10.70
60	B_u	1055	1001	9.91
61	B_u	1022	970	3.67
62	B_u	842	799	0.23
63	B_u	634	602	0.59
64	B_u	548	520	6.02
65	B_u	532	505	23.90
66	B_u	87	82	1.83

Unscaled Zero Point Vibrational Energy (zpe) 42057.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 39920.8 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*

A	B	C
0.09109	0.00975	0.00881

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.633
N2	0.008	-0.633
C3	1.280	1.233
C4	-1.280	-1.233
C5	1.284	2.633
C6	-1.284	-2.633
C7	2.492	0.524
C8	-2.492	-0.524
C9	2.492	3.329
C10	-2.492	-3.329
C11	3.693	1.225
C12	-3.693	-1.225
C13	3.698	2.626
C14	-3.698	-2.626
H15	0.331	3.150
H16	-0.331	-3.150
H17	2.466	-0.559
H18	-2.466	0.559
H19	2.493	4.414
H20	-2.493	-4.414
H21	4.633	0.682
H22	-4.633	-0.682
H23	4.641	3.164
H24	-4.641	-3.164

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		1.2658	1.4205	2.2586	2.3808	3.5064	2.5021	2.7409	3.6764	4.6762	3.7475	4.1271	4.2073	4.9231	2.5398	3.7967	2.7459	2.4600	4.5331	5.6256	4.6407	4.8087	5.2924	5.9899
N2	1.2658		2.2586	1.4205	3.5064	2.3808	2.7409	2.5021	4.6762	3.6764	4.1271	3.7475	4.9231	4.2073	3.7967	2.5398	2.4600	2.7459	5.6256	4.5331	4.8087	4.6407	5.9899	5.2924
C3	1.4205	2.2586		3.5547	1.3996	4.6391	1.4044	4.1615	2.4207	5.9194	2.4130	5.5472	2.7903	6.2984	2.1390	4.6698	2.1491	3.8066	3.4040	6.7916	3.3980	6.2153	3.8757	7.3746
C4	2.2586	1.4205	3.5547		4.6391	1.3996	4.1615	1.4044	5.9194	2.4207	5.5472	2.4130	6.2984	2.7903	4.6698	2.1390	3.8066	2.1491	6.7916	3.4040	6.2153	3.3980	7.3746	3.8757
C5	2.3808	3.5064	1.3996	4.6391		5.8586	2.4301	4.9222	1.3941	7.0568	2.7900	6.2971	2.4138	7.2438	1.0848	6.0041	3.4034	4.2859	2.1526	7.9952	3.8755	6.7824	3.3982	8.2887
C6	3.5064	2.3808	4.6391	1.3996	5.8586		4.9222	2.4301	7.0568	1.3941	6.2971	2.7900	7.2438	2.4138	6.0041	1.0848	4.2859	3.4034	7.9952	2.1526	6.7824	3.8755	8.2887	3.3982
C7	2.5021	2.7409	1.4044	4.1615	2.4301	4.9222		5.0936	2.8042	6.3000	1.3901	6.4277	2.4227	6.9455	3.4011	4.6335	1.0832	4.9588	3.8894	7.0171	2.1465	7.2266	3.4032	8.0298
C8	2.7409	2.5021	4.1615	1.4044	4.9222	2.4301	5.0936		6.3000	2.8042	6.4277	1.3901	6.9455	2.4227	4.6335	3.4011	4.9588	1.0832	7.0171	3.8894	7.2266	2.1465	8.0298	3.4032
C9	3.6764	4.6762	2.4207	5.9194	1.3941	7.0568	2.8042	6.3000		8.3164	2.4220	7.6805	1.3955	8.5890	2.1690	7.0669	3.8872	5.6799	1.0851	9.2086	3.4038	8.1764	2.1546	9.6450
C10	4.6762	3.6764	5.9194	2.4207	7.0568	1.3941	6.3000	2.8042	8.3164		7.6805	2.4220	8.5890	1.3955	7.0669	2.1690	5.6799	3.8872	9.2086	1.0851	8.1764	3.4038	9.6450	2.1546
C11	3.7475	4.1271	2.4130	5.5472	2.7900	6.2971	1.3901	6.4277	2.4220	7.6805		7.7815	1.4007	8.3337	3.8744	5.9439	2.1646	6.1952	3.4068	8.3704	1.0855	8.5414	2.1580	9.4184
C12	4.1271	3.7475	5.5472	2.4130	6.2971	2.7900	6.4277	1.3901	7.6805	2.4220	7.7815		8.3337	1.4007	5.9439	3.8744	6.1952	2.1646	8.3704	3.4068	8.5414	1.0855	9.4184	2.1580
C13	4.2073	4.9231	2.7903	6.2984	2.4138	7.2438	2.4227	6.9455	1.3955	8.5890	1.4007	8.3337		9.0705	3.4078	7.0419	3.4141	6.5016	2.1559	9.3747	2.1568	8.9635	1.0854	10.1512
C14	4.9231	4.2073	6.2984	2.7903	7.2438	2.4138	6.9455	2.4227	8.5890	1.3955	8.3337	1.4007	9.0705		7.0419	3.4078	6.5016	3.4141	9.3747	2.1559	8.9635	2.1568	10.1512	1.0854
H15	2.5398	3.7967	2.1390	4.6698	1.0848	6.0041	3.4011	4.6335	2.1690	7.0669	3.8744	5.9439	3.4078	7.0419		6.3348	4.2797	3.8130	2.5048	8.0737	4.9599	6.2708	4.3100	8.0360
H16	3.7967	2.5398	4.6698	2.1390	6.0041	1.0848	4.6335	3.4011	7.0669	2.1690	5.9439	3.8744	7.0419	3.4078	6.3348		3.8130	4.2797	8.0737	2.5048	6.2708	4.9599	8.0360	4.3100
H17	2.7459	2.4600	2.1491	3.8066	3.4034	4.2859	1.0832	4.9588	3.8872	5.6799	2.1646	6.1952	3.4141	6.5016	4.2797	3.8130		5.0578	4.9724	6.2818	2.4967	7.1004	4.3107	7.5694
H18	2.4600	2.7459	3.8066	2.1491	4.2859	3.4034	4.9588	1.0832	5.6799	3.8872	6.1952	2.1646	6.5016	3.4141	3.8130	4.2797	5.0578		6.2818	4.9724	7.1004	2.4967	7.5694	4.3107
H19	4.5331	5.6256	3.4040	6.7916	2.1526	7.9952	3.8894	7.0171	1.0851	9.2086	3.4068	8.3704	2.1559	9.3747	2.5048	8.0737	4.9724	6.2818		10.1385	4.3014	8.7608	2.4845	10.4072
H20	5.6256	4.5331	6.7916	3.4040	7.9952	2.1526	7.0171	3.8894	9.2086	1.0851	8.3704	3.4068	9.3747	2.1559	8.0737	2.5048	6.2818	4.9724	10.1385		8.7608	4.3014	10.4072	2.4845
H21	4.6407	4.8087	3.3980	6.2153	3.8755	6.7824	2.1465	7.2266	3.4038	8.1764	1.0855	8.5414	2.1568	8.9635	4.9599	6.2708	2.4967	7.1004	4.3014	8.7608		9.3658	2.4815	10.0394
H22	4.8087	4.6407	6.2153	3.3980	6.7824	3.8755	7.2266	2.1465	8.1764	3.4038	8.5414	1.0855	8.9635	2.1568	6.2708	4.9599	7.1004	2.4967	8.7608	4.3014	9.3658		10.0394	2.4815
H23	5.2924	5.9899	3.8757	7.3746	3.3982	8.2887	3.4032	8.0298	2.1546	9.6450	2.1580	9.4184	1.0854	10.1512	4.3100	8.0360	4.3107	7.5694	2.4845	10.4072	2.4815	10.0394		11.2328
H24	5.9899	5.2924	7.3746	3.8757	8.2887	3.3982	8.0298	3.4032	9.6450	2.1546	9.4184	2.1580	10.1512	1.0854	8.0360	4.3100	7.5694	4.3107	10.4072	2.4845	10.0394	2.4815	11.2328

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.321	N1	C3	C5	115.176
N1	C3	C7	124.679	N2	N1	C3	114.321
N2	C4	C6	115.176	N2	C4	C8	124.679
C3	C5	C9	120.109	C3	C5	H15	118.305
C3	C7	C11	119.415	C3	C7	H17	118.953
C4	C6	C10	120.109	C4	C6	H16	118.305
C4	C8	C12	119.415	C4	C8	H18	118.953
C5	C3	C7	120.144	C5	C9	C13	119.824
C5	C9	H19	119.993	C6	C4	C8	120.144
C6	C10	C14	119.824	C6	C10	H20	119.993
C7	C11	C13	120.472	C7	C11	H21	119.730
C8	C12	C14	120.472	C8	C12	H22	119.730
C9	C5	H15	121.587	C9	C13	C11	120.036
C9	C13	H23	120.045	C10	C6	H16	121.587
C10	C14	C12	120.036	C10	C14	H24	120.045
C11	C7	H17	121.632	C11	C13	H23	119.919
C12	C8	H18	121.632	C12	C14	H24	119.919
C13	C9	H19	120.183	C13	C11	H21	119.797
C14	C10	H20	120.183	C14	C12	H22	119.797

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.297
2	N	-0.297
3	C	0.242
4	C	0.242
5	C	-0.154
6	C	-0.154
7	C	-0.138
8	C	-0.138
9	C	-0.157
10	C	-0.157
11	C	-0.163
12	C	-0.163
13	C	-0.137
14	C	-0.137
15	H	0.162
16	H	0.162
17	H	0.177
18	H	0.177
19	H	0.155
20	H	0.155
21	H	0.155
22	H	0.155
23	H	0.154
24	H	0.154

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	-66.230	4.945	0.000
y	4.945	-68.712	0.000
z	0.000	0.000	-85.326

Traceless
	x	y	z
x	10.789	4.945	0.000
y	4.945	7.066	0.000
z	0.000	0.000	-17.855

Polar
3z²-r²	-35.709
x²-y²	2.482
xy	4.945
xz	0.000
yz	0.000

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

	x	y	z
x	32.701	10.081	0.000
y	10.081	28.753	0.000
z	0.000	0.000	6.606

<r²> (average value of r²) Å²

<r²>	1097.337
(<r²>)^1/2	33.126

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)