CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-568.884730
Energy at 298.15K	-568.896078
HF Energy	-568.884730
Nuclear repulsion energy	743.815135

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	3136	0.00
2	A_g	3156	3127	0.00
3	A_g	3144	3115	0.00
4	A_g	3132	3104	0.00
5	A_g	3122	3094	0.00
6	A_g	1581	1567	0.00
7	A_g	1563	1549	0.00
8	A_g	1479	1466	0.00
9	A_g	1464	1451	0.00
10	A_g	1340	1327	0.00
11	A_g	1337	1325	0.00
12	A_g	1250	1238	0.00
13	A_g	1192	1181	0.00
14	A_g	1190	1180	0.00
15	A_g	1109	1099	0.00
16	A_g	1079	1069	0.00
17	A_g	1022	1012	0.00
18	A_g	1005	996	0.00
19	A_g	898	890	0.00
20	A_g	679	673	0.00
21	A_g	627	622	0.00
22	A_g	297	294	0.00
23	A_g	215	213	0.00
24	A_u	1017	1007	5.35
25	A_u	988	979	0.04
26	A_u	950	942	13.69
27	A_u	851	843	0.00
28	A_u	800	793	48.47
29	A_u	705	699	125.44
30	A_u	549	544	18.08
31	A_u	415	411	0.00
32	A_u	299	296	0.62
33	A_u	63	63	1.66
34	A_u	38	37	0.15
35	B_g	1015	1006	0.00
36	B_g	988	979	0.00
37	B_g	944	936	0.00
38	B_g	852	844	0.00
39	B_g	781	774	0.00
40	B_g	703	697	0.00
41	B_g	489	484	0.00
42	B_g	419	415	0.00
43	B_g	263	261	0.00
44	B_g	131	129	0.00
45	B_u	3165	3136	13.82
46	B_u	3156	3127	26.30
47	B_u	3144	3115	30.43
48	B_u	3132	3104	15.21
49	B_u	3122	3093	3.28
50	B_u	1581	1566	4.13
51	B_u	1562	1547	6.40
52	B_u	1483	1469	22.29
53	B_u	1458	1445	17.01
54	B_u	1337	1325	7.94
55	B_u	1325	1313	2.00
56	B_u	1215	1203	3.69
57	B_u	1192	1181	0.30
58	B_u	1156	1146	60.32
59	B_u	1083	1073	17.93
60	B_u	1021	1012	18.32
61	B_u	1006	997	0.72
62	B_u	815	807	0.59
63	B_u	633	627	0.44
64	B_u	543	538	9.97
65	B_u	514	510	21.58
66	B_u	80	80	1.72

Unscaled Zero Point Vibrational Energy (zpe) 41012.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 40639.1 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 PBEPBE/3-21G

A	B	C
0.08973	0.00961	0.00868

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.026	0.657
N2	0.026	-0.657
C3	1.268	1.269
C4	-1.268	-1.269
C5	1.276	2.679
C6	-1.276	-2.679
C7	2.490	0.561
C8	-2.490	-0.561
C9	2.490	3.377
C10	-2.490	-3.377
C11	3.700	1.259
C12	-3.700	-1.259
C13	3.704	2.669
C14	-3.704	-2.669
H15	0.314	3.195
H16	-0.314	-3.195
H17	2.444	-0.529
H18	-2.444	0.529
H19	2.492	4.470
H20	-2.492	-4.470
H21	4.646	0.711
H22	-4.646	-0.711
H23	4.653	3.212
H24	-4.653	-3.212

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		1.3151	1.4313	2.2915	2.4051	3.5625	2.5182	2.7487	3.7058	4.7274	3.7743	4.1431	4.2388	4.9592	2.5605	3.8627	2.7406	2.4216	4.5696	5.6893	4.6725	4.8181	5.3314	6.0313
N2	1.3151		2.2915	1.4313	3.5625	2.4051	2.7487	2.5182	4.7274	3.7058	4.1431	3.7743	4.9592	4.2388	3.8627	2.5605	2.4216	2.7406	5.6893	4.5696	4.8181	4.6725	6.0313	5.3314
C3	1.4313	2.2915		3.5874	1.4100	4.6966	1.4127	4.1798	2.4372	5.9759	2.4322	5.5736	2.8105	6.3429	2.1491	4.7358	2.1488	3.7852	3.4272	6.8610	3.4241	6.2363	3.9034	7.4253
C4	2.2915	1.4313	3.5874		4.6966	1.4100	4.1798	1.4127	5.9759	2.4372	5.5736	2.4322	6.3429	2.8105	4.7358	2.1491	3.7852	2.1488	6.8610	3.4272	6.2363	3.4241	7.4253	3.9034
C5	2.4051	3.5625	1.4100	4.6966		5.9349	2.4411	4.9684	1.4006	7.1321	2.8091	6.3456	2.4283	7.3083	1.0920	6.0853	3.4140	4.2973	2.1648	8.0814	3.9022	6.8239	3.4188	8.3582
C6	3.5625	2.4051	4.6966	1.4100	5.9349		4.9684	2.4411	7.1321	1.4006	6.3456	2.8091	7.3083	2.4283	6.0853	1.0920	4.2973	3.4140	8.0814	2.1648	6.8239	3.9022	8.3582	3.4188
C7	2.5182	2.7487	1.4127	4.1798	2.4411	4.9684		5.1053	2.8162	6.3496	1.3963	6.4520	2.4328	6.9864	3.4166	4.6873	1.0910	4.9348	3.9087	7.0808	2.1610	7.2487	3.4211	8.0786
C8	2.7487	2.5182	4.1798	1.4127	4.9684	2.4411	5.1053		6.3496	2.8162	6.4520	1.3963	6.9864	2.4328	4.6873	3.4166	4.9348	1.0910	7.0808	3.9087	7.2487	2.1610	8.0786	3.4211
C9	3.7058	4.7274	2.4372	5.9759	1.4006	7.1321	2.8162	6.3496		8.3925	2.4396	7.7338	1.4056	8.6567	2.1841	7.1455	3.9065	5.6979	1.0925	9.2956	3.4286	8.2245	2.1694	9.7184
C10	4.7274	3.7058	5.9759	2.4372	7.1321	1.4006	6.3496	2.8162	8.3925		7.7338	2.4396	8.6567	1.4056	7.1455	2.1841	5.6979	3.9065	9.2956	1.0925	8.2245	3.4286	9.7184	2.1694
C11	3.7743	4.1431	2.4322	5.5736	2.8091	6.3456	1.3963	6.4520	2.4396	7.7338		7.8161	1.4105	8.3817	3.9005	5.9953	2.1843	6.1875	3.4307	8.4357	1.0932	8.5751	2.1733	9.4741
C12	4.1431	3.7743	5.5736	2.4322	6.3456	2.8091	6.4520	1.3963	7.7338	2.4396	7.8161		8.3817	1.4105	5.9953	3.9005	6.1875	2.1843	8.4357	3.4307	8.5751	1.0932	9.4741	2.1733
C13	4.2388	4.9592	2.8105	6.3429	2.4283	7.3083	2.4328	6.9864	1.4056	8.6567	1.4105	8.3817		9.1320	3.4312	7.1088	3.4374	6.5109	2.1706	9.4536	2.1726	9.0088	1.0929	10.2195
C14	4.9592	4.2388	6.3429	2.8105	7.3083	2.4283	6.9864	2.4328	8.6567	1.4056	8.3817	1.4105	9.1320		7.1088	3.4312	6.5109	3.4374	9.4536	2.1706	9.0088	2.1726	10.2195	1.0929
H15	2.5605	3.8627	2.1491	4.7358	1.0920	6.0853	3.4166	4.6873	2.1841	7.1455	3.9005	5.9953	3.4312	7.1088		6.4205	4.2902	3.8361	2.5243	8.1624	4.9936	6.3132	4.3395	8.1066
H16	3.8627	2.5605	4.7358	2.1491	6.0853	1.0920	4.6873	3.4166	7.1455	2.1841	5.9953	3.9005	7.1088	3.4312	6.4205		3.8361	4.2902	8.1624	2.5243	6.3132	4.9936	8.1066	4.3395
H17	2.7406	2.4216	2.1488	3.7852	3.4140	4.2973	1.0910	4.9348	3.9065	5.6979	2.1843	6.1875	3.4374	6.5109	4.2902	3.8361		5.0021	4.9990	6.3170	2.5267	7.0928	4.3440	7.5879
H18	2.4216	2.7406	3.7852	2.1488	4.2973	3.4140	4.9348	1.0910	5.6979	3.9065	6.1875	2.1843	6.5109	3.4374	3.8361	4.2902	5.0021		6.3170	4.9990	7.0928	2.5267	7.5879	4.3440
H19	4.5696	5.6893	3.4272	6.8610	2.1648	8.0814	3.9087	7.0808	1.0925	9.2956	3.4307	8.4357	2.1706	9.4536	2.5243	8.1624	4.9990	6.3170		10.2357	4.3319	8.8205	2.5005	10.4913
H20	5.6893	4.5696	6.8610	3.4272	8.0814	2.1648	7.0808	3.9087	9.2956	1.0925	8.4357	3.4307	9.4536	2.1706	8.1624	2.5243	6.3170	4.9990	10.2357		8.8205	4.3319	10.4913	2.5005
H21	4.6725	4.8181	3.4241	6.2363	3.9022	6.8239	2.1610	7.2487	3.4286	8.2245	1.0932	8.5751	2.1726	9.0088	4.9936	6.3132	2.5267	7.0928	4.3319	8.8205		9.4001	2.5005	10.0928
H22	4.8181	4.6725	6.2363	3.4241	6.8239	3.9022	7.2487	2.1610	8.2245	3.4286	8.5751	1.0932	9.0088	2.1726	6.3132	4.9936	7.0928	2.5267	8.8205	4.3319	9.4001		10.0928	2.5005
H23	5.3314	6.0313	3.9034	7.4253	3.4188	8.3582	3.4211	8.0786	2.1694	9.7184	2.1733	9.4741	1.0929	10.2195	4.3395	8.1066	4.3440	7.5879	2.5005	10.4913	2.5005	10.0928		11.3081
H24	6.0313	5.3314	7.4253	3.9034	8.3582	3.4188	8.0786	3.4211	9.7184	2.1694	9.4741	2.1733	10.2195	1.0929	8.1066	4.3395	7.5879	4.3440	10.4913	2.5005	10.0928	2.5005	11.3081

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.030	N1	C3	C5	115.664
N1	C3	C7	124.614	N2	N1	C3	113.030
N2	C4	C6	115.664	N2	C4	C8	124.614
C3	C5	C9	120.258	C3	C5	H15	117.845
C3	C7	C11	119.958	C3	C7	H17	117.670
C4	C6	C10	120.258	C4	C6	H16	117.845
C4	C8	C12	119.958	C4	C8	H18	117.670
C5	C3	C7	119.722	C5	C9	C13	119.840
C5	C9	H19	120.021	C6	C4	C8	119.722
C6	C10	C14	119.840	C6	C10	H20	120.021
C7	C11	C13	120.162	C7	C11	H21	119.972
C8	C12	C14	120.162	C8	C12	H22	119.972
C9	C5	H15	121.896	C9	C13	C11	120.059
C9	C13	H23	119.994	C10	C6	H16	121.896
C10	C14	C12	120.059	C10	C14	H24	119.994
C11	C7	H17	122.372	C11	C13	H23	119.948
C12	C8	H18	122.372	C12	C14	H24	119.948
C13	C9	H19	120.139	C13	C11	H21	119.865
C14	C10	H20	120.139	C14	C12	H22	119.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.333
2	N	-0.333
3	C	0.211
4	C	0.211
5	C	-0.163
6	C	-0.163
7	C	-0.164
8	C	-0.164
9	C	-0.205
10	C	-0.205
11	C	-0.206
12	C	-0.206
13	C	-0.187
14	C	-0.187
15	H	0.212
16	H	0.212
17	H	0.222
18	H	0.222
19	H	0.205
20	H	0.205
21	H	0.205
22	H	0.205
23	H	0.204
24	H	0.204

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	-64.541	5.714	0.000
y	5.714	-67.002	0.000
z	0.000	0.000	-87.856

Traceless
	x	y	z
x	12.887	5.714	0.000
y	5.714	9.197	0.000
z	0.000	0.000	-22.085

Polar
3z²-r²	-44.169
x²-y²	2.460
xy	5.714
xz	0.000
yz	0.000

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

	x	y	z
x	35.272	12.658	0.000
y	12.658	30.452	0.000
z	0.000	0.000	5.061

<r²> (average value of r²) Å²

<r²>	1112.580
(<r²>)^1/2	33.355

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)