CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-572.946498
Energy at 298.15K	-572.957877
HF Energy	-572.946498
Nuclear repulsion energy	751.031363

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3105	0.00
2	A_g	3202	3091	0.00
3	A_g	3192	3082	0.00
4	A_g	3182	3071	0.00
5	A_g	3172	3062	0.00
6	A_g	1644	1587	0.00
7	A_g	1627	1571	0.00
8	A_g	1551	1498	0.00
9	A_g	1508	1456	0.00
10	A_g	1481	1430	0.00
11	A_g	1350	1303	0.00
12	A_g	1345	1298	0.00
13	A_g	1209	1167	0.00
14	A_g	1187	1146	0.00
15	A_g	1159	1119	0.00
16	A_g	1100	1062	0.00
17	A_g	1043	1007	0.00
18	A_g	1020	985	0.00
19	A_g	939	906	0.00
20	A_g	688	665	0.00
21	A_g	630	609	0.00
22	A_g	308	297	0.00
23	A_g	224	216	0.00
24	A_u	991	957	0.76
25	A_u	979	945	0.07
26	A_u	947	915	8.10
27	A_u	859	830	0.10
28	A_u	789	762	91.68
29	A_u	679	656	68.21
30	A_u	550	531	10.63
31	A_u	415	401	0.00
32	A_u	306	296	0.64
33	A_u	63	61	1.45
34	A_u	24	23	0.05
35	B_g	991	957	0.00
36	B_g	978	944	0.00
37	B_g	944	912	0.00
38	B_g	860	831	0.00
39	B_g	772	745	0.00
40	B_g	663	640	0.00
41	B_g	484	467	0.00
42	B_g	418	403	0.00
43	B_g	252	243	0.00
44	B_g	98	94	0.00
45	B_u	3216	3105	8.65
46	B_u	3202	3091	27.42
47	B_u	3192	3082	36.53
48	B_u	3182	3071	19.43
49	B_u	3172	3062	2.52
50	B_u	1638	1581	2.80
51	B_u	1621	1565	4.46
52	B_u	1520	1468	13.18
53	B_u	1489	1437	12.16
54	B_u	1351	1304	5.43
55	B_u	1336	1290	5.10
56	B_u	1250	1206	17.75
57	B_u	1187	1146	0.37
58	B_u	1179	1138	32.67
59	B_u	1104	1066	14.22
60	B_u	1042	1006	15.75
61	B_u	1020	985	2.30
62	B_u	838	809	0.56
63	B_u	636	614	0.48
64	B_u	551	532	5.21
65	B_u	531	513	26.13
66	B_u	86	83	1.98

Unscaled Zero Point Vibrational Energy (zpe) 41688.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 40246.2 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 B3LYP/TZVP

A	B	C
0.09182	0.00976	0.00882

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.000	0.624
N2	0.000	-0.624
C3	1.281	1.235
C4	-1.281	-1.235
C5	1.281	2.631
C6	-1.281	-2.631
C7	2.495	0.536
C8	-2.495	-0.536
C9	2.482	3.330
C10	-2.482	-3.330
C11	3.689	1.240
C12	-3.689	-1.240
C13	3.687	2.636
C14	-3.687	-2.636
H15	0.329	3.147
H16	-0.329	-3.147
H17	2.480	-0.545
H18	-2.480	0.545
H19	2.477	4.413
H20	-2.477	-4.413
H21	4.629	0.702
H22	-4.629	-0.702
H23	4.625	3.178
H24	-4.625	-3.178

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		1.2489	1.4188	2.2574	2.3805	3.4982	2.4969	2.7516	3.6716	4.6686	3.7398	4.1327	4.2006	4.9220	2.5434	3.7853	2.7416	2.4807	4.5266	5.6134	4.6301	4.8153	5.2835	5.9873
N2	1.2489		2.2574	1.4188	3.4982	2.3805	2.7516	2.4969	4.6686	3.6716	4.1327	3.7398	4.9220	4.2006	3.7853	2.5434	2.4807	2.7416	5.6134	4.5266	4.8153	4.6301	5.9873	5.2835
C3	1.4188	2.2574		3.5578	1.3963	4.6372	1.4009	4.1705	2.4153	5.9154	2.4079	5.5513	2.7850	6.2979	2.1358	4.6674	2.1455	3.8231	3.3961	6.7836	3.3905	6.2191	3.8681	7.3723
C4	2.2574	1.4188	3.5578		4.6372	1.3963	4.1705	1.4009	5.9154	2.4153	5.5513	2.4079	6.2979	2.7850	4.6674	2.1358	3.8231	2.1455	6.7836	3.3961	6.2191	3.3905	7.3723	3.8681
C5	2.3805	3.4982	1.3963	4.6372		5.8523	2.4212	4.9283	1.3897	7.0491	2.7808	6.2990	2.4065	7.2404	1.0826	5.9975	3.3943	4.3004	2.1464	7.9837	3.8642	6.7851	3.3890	8.2839
C6	3.4982	2.3805	4.6372	1.3963	5.8523		4.9283	2.4212	7.0491	1.3897	6.2990	2.7808	7.2404	2.4065	5.9975	1.0826	4.3004	3.3943	7.9837	2.1464	6.7851	3.8642	8.2839	3.3890
C7	2.4969	2.7516	1.4009	4.1705	2.4212	4.9283		5.1041	2.7938	6.3022	1.3855	6.4337	2.4147	6.9488	3.3921	4.6408	1.0810	4.9747	3.8767	7.0156	2.1405	7.2311	3.3934	8.0308
C8	2.7516	2.4969	4.1705	1.4009	4.9283	2.4212	5.1041		6.3022	2.7938	6.4337	1.3855	6.9488	2.4147	4.6408	3.3921	4.9747	1.0810	7.0156	3.8767	7.2311	2.1405	8.0308	3.3934
C9	3.6716	4.6686	2.4153	5.9154	1.3897	7.0491	2.7938	6.3022		8.3063	2.4136	7.6784	1.3909	8.5821	2.1608	7.0601	3.8747	5.6898	1.0829	9.1949	3.3937	8.1746	2.1490	9.6365
C10	4.6686	3.6716	5.9154	2.4153	7.0491	1.3897	6.3022	2.7938	8.3063		7.6784	2.4136	8.5821	1.3909	7.0601	2.1608	5.6898	3.8747	9.1949	1.0829	8.1746	3.3937	9.6365	2.1490
C11	3.7398	4.1327	2.4079	5.5513	2.7808	6.2990	1.3855	6.4337	2.4136	7.6784		7.7828	1.3963	8.3323	3.8631	5.9481	2.1554	6.2073	3.3965	8.3649	1.0834	8.5415	2.1524	9.4147
C12	4.1327	3.7398	5.5513	2.4079	6.2990	2.7808	6.4337	1.3855	7.6784	2.4136	7.7828		8.3323	1.3963	5.9481	3.8631	6.2073	2.1554	8.3649	3.3965	8.5415	1.0834	9.4147	2.1524
C13	4.2006	4.9220	2.7850	6.2979	2.4065	7.2404	2.4147	6.9488	1.3909	8.5821	1.3963	8.3323		9.0654	3.3970	7.0405	3.4023	6.5119	2.1498	9.3643	2.1511	8.9615	1.0832	10.1440
C14	4.9220	4.2006	6.2979	2.7850	7.2404	2.4065	6.9488	2.4147	8.5821	1.3909	8.3323	1.3963	9.0654		7.0405	3.3970	6.5119	3.4023	9.3643	2.1498	8.9615	2.1511	10.1440	1.0832
H15	2.5434	3.7853	2.1358	4.6674	1.0826	5.9975	3.3921	4.6408	2.1608	7.0601	3.8631	5.9481	3.3970	7.0405		6.3273	4.2721	3.8285	2.4938	8.0635	4.9465	6.2765	4.2967	8.0336
H16	3.7853	2.5434	4.6674	2.1358	5.9975	1.0826	4.6408	3.3921	7.0601	2.1608	5.9481	3.8631	7.0405	3.3970	6.3273		3.8285	4.2721	8.0635	2.4938	6.2765	4.9465	8.0336	4.2967
H17	2.7416	2.4807	2.1455	3.8231	3.3943	4.3004	1.0810	4.9747	3.8747	5.6898	2.1554	6.2073	3.4023	6.5119	4.2721	3.8285		5.0775	4.9576	6.2876	2.4850	7.1105	4.2965	7.5772
H18	2.4807	2.7416	3.8231	2.1455	4.3004	3.3943	4.9747	1.0810	5.6898	3.8747	6.2073	2.1554	6.5119	3.4023	3.8285	4.2721	5.0775		6.2876	4.9576	7.1105	2.4850	7.5772	4.2965
H19	4.5266	5.6134	3.3961	6.7836	2.1464	7.9837	3.8767	7.0156	1.0829	9.1949	3.3965	8.3649	2.1498	9.3643	2.4938	8.0635	4.9576	6.2876		10.1214	4.2897	8.7558	2.4781	10.3954
H20	5.6134	4.5266	6.7836	3.3961	7.9837	2.1464	7.0156	3.8767	9.1949	1.0829	8.3649	3.3965	9.3643	2.1498	8.0635	2.4938	6.2876	4.9576	10.1214		8.7558	4.2897	10.3954	2.4781
H21	4.6301	4.8153	3.3905	6.2191	3.8642	6.7851	2.1405	7.2311	3.3937	8.1746	1.0834	8.5415	2.1511	8.9615	4.9465	6.2765	2.4850	7.1105	4.2897	8.7558		9.3642	2.4755	10.0349
H22	4.8153	4.6301	6.2191	3.3905	6.7851	3.8642	7.2311	2.1405	8.1746	3.3937	8.5415	1.0834	8.9615	2.1511	6.2765	4.9465	7.1105	2.4850	8.7558	4.2897	9.3642		10.0349	2.4755
H23	5.2835	5.9873	3.8681	7.3723	3.3890	8.2839	3.3934	8.0308	2.1490	9.6365	2.1524	9.4147	1.0832	10.1440	4.2967	8.0336	4.2965	7.5772	2.4781	10.3954	2.4755	10.0349		11.2235
H24	5.9873	5.2835	7.3723	3.8681	8.2839	3.3890	8.0308	3.3934	9.6365	2.1490	9.4147	2.1524	10.1440	1.0832	8.0336	4.2967	7.5772	4.2965	10.3954	2.4781	10.0349	2.4755	11.2235

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.447	N1	C3	C5	115.472
N1	C3	C7	124.629	N2	N1	C3	115.447
N2	C4	C6	115.472	N2	C4	C8	124.629
C3	C5	C9	120.206	C3	C5	H15	118.437
C3	C7	C11	119.580	C3	C7	H17	119.082
C4	C6	C10	120.206	C4	C6	H16	118.437
C4	C8	C12	119.580	C4	C8	H18	119.082
C5	C3	C7	119.899	C5	C9	C13	119.872
C5	C9	H19	119.958	C6	C4	C8	119.899
C6	C10	C14	119.872	C6	C10	H20	119.958
C7	C11	C13	120.465	C7	C11	H21	119.728
C8	C12	C14	120.465	C8	C12	H22	119.728
C9	C5	H15	121.357	C9	C13	C11	119.979
C9	C13	H23	120.079	C10	C6	H16	121.357
C10	C14	C12	119.979	C10	C14	H24	120.079
C11	C7	H17	121.338	C11	C13	H23	119.942
C12	C8	H18	121.338	C12	C14	H24	119.942
C13	C9	H19	120.170	C13	C11	H21	119.808
C14	C10	H20	120.170	C14	C12	H22	119.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.051
2	N	0.051
3	C	-0.107
4	C	-0.107
5	C	-0.137
6	C	-0.137
7	C	-0.128
8	C	-0.128
9	C	-0.085
10	C	-0.085
11	C	-0.073
12	C	-0.073
13	C	-0.109
14	C	-0.109
15	H	0.115
16	H	0.115
17	H	0.124
18	H	0.124
19	H	0.115
20	H	0.115
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	-67.582	4.983	0.000
y	4.983	-70.087	0.000
z	0.000	0.000	-87.475

Traceless
	x	y	z
x	11.199	4.983	0.000
y	4.983	7.441	0.000
z	0.000	0.000	-18.640

Polar
3z²-r²	-37.280
x²-y²	2.506
xy	4.983
xz	0.000
yz	0.000

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

	x	y	z
x	35.556	10.932	0.000
y	10.932	31.349	0.000
z	0.000	0.000	11.066

<r²> (average value of r²) Å²

<r²>	1097.410
(<r²>)^1/2	33.127

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)