CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-571.909351
Energy at 298.15K	-571.920639
HF Energy	-571.909351
Nuclear repulsion energy	743.040360

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3129	0.00
2	A_g	3166	3122	0.00
3	A_g	3153	3109	0.00
4	A_g	3140	3097	0.00
5	A_g	3129	3086	0.00
6	A_g	1611	1589	0.00
7	A_g	1594	1572	0.00
8	A_g	1488	1468	0.00
9	A_g	1474	1454	0.00
10	A_g	1386	1367	0.00
11	A_g	1372	1353	0.00
12	A_g	1325	1307	0.00
13	A_g	1198	1181	0.00
14	A_g	1185	1169	0.00
15	A_g	1146	1130	0.00
16	A_g	1086	1071	0.00
17	A_g	1029	1015	0.00
18	A_g	1007	993	0.00
19	A_g	913	901	0.00
20	A_g	678	668	0.00
21	A_g	623	614	0.00
22	A_g	301	297	0.00
23	A_g	215	212	0.00
24	A_u	1001	987	1.47
25	A_u	977	963	0.10
26	A_u	940	927	10.14
27	A_u	852	840	0.00
28	A_u	791	780	67.47
29	A_u	697	688	85.58
30	A_u	548	540	11.17
31	A_u	411	406	0.00
32	A_u	300	296	1.12
33	A_u	63	62	1.69
34	A_u	31	31	0.10
35	B_g	1000	986	0.00
36	B_g	977	963	0.00
37	B_g	935	922	0.00
38	B_g	853	841	0.00
39	B_g	772	762	0.00
40	B_g	693	683	0.00
41	B_g	485	478	0.00
42	B_g	416	410	0.00
43	B_g	261	257	0.00
44	B_g	122	120	0.00
45	B_u	3172	3129	23.18
46	B_u	3165	3122	44.25
47	B_u	3153	3109	55.70
48	B_u	3140	3097	25.78
49	B_u	3129	3086	3.85
50	B_u	1611	1589	8.05
51	B_u	1592	1570	4.51
52	B_u	1494	1473	10.79
53	B_u	1467	1446	15.16
54	B_u	1383	1364	6.70
55	B_u	1325	1306	2.11
56	B_u	1240	1223	25.47
57	B_u	1185	1169	0.48
58	B_u	1167	1151	48.75
59	B_u	1089	1074	15.10
60	B_u	1028	1014	14.16
61	B_u	1007	993	3.07
62	B_u	826	814	0.61
63	B_u	629	620	0.62
64	B_u	542	534	7.32
65	B_u	521	514	24.02
66	B_u	81	80	1.89

Unscaled Zero Point Vibrational Energy (zpe) 41229.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 40660.1 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/6-31G

A	B	C
0.08954	0.00958	0.00865

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.648
N2	0.003	-0.648
C3	1.289	1.254
C4	-1.289	-1.254
C5	1.294	2.666
C6	-1.294	-2.666
C7	2.511	0.539
C8	-2.511	-0.539
C9	2.511	3.364
C10	-2.511	-3.364
C11	3.721	1.242
C12	-3.721	-1.242
C13	3.726	2.654
C14	-3.726	-2.654
H15	0.331	3.183
H16	-0.331	-3.183
H17	2.474	-0.552
H18	-2.474	0.552
H19	2.514	4.457
H20	-2.514	-4.457
H21	4.668	0.695
H22	-4.668	-0.695
H23	4.676	3.196
H24	-4.676	-3.196

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		1.2969	1.4272	2.2964	2.3984	3.5567	2.5162	2.7744	3.7004	4.7313	3.7711	4.1705	4.2340	4.9761	2.5560	3.8450	2.7533	2.4730	4.5654	5.6895	4.6718	4.8546	5.3275	6.0506
N2	1.2969		2.2964	1.4272	3.5567	2.3984	2.7744	2.5162	4.7313	3.7004	4.1705	3.7711	4.9761	4.2340	3.8450	2.5560	2.4730	2.7533	5.6895	4.5654	4.8546	4.6718	6.0506	5.3275
C3	1.4272	2.2964		3.5970	1.4118	4.6944	1.4154	4.2016	2.4378	5.9802	2.4318	5.5972	2.8100	6.3577	2.1535	4.7231	2.1606	3.8283	3.4292	6.8616	3.4252	6.2681	3.9038	7.4418
C4	2.2964	1.4272	3.5970		4.6944	1.4118	4.2016	1.4154	5.9802	2.4378	5.5972	2.4318	6.3577	2.8100	4.7231	2.1535	3.8283	2.1606	6.8616	3.4292	6.2681	3.4252	7.4418	3.9038
C5	2.3984	3.5567	1.4118	4.6944		5.9265	2.4504	4.9744	1.4029	7.1295	2.8142	6.3573	2.4322	7.3139	1.0928	6.0699	3.4280	4.3203	2.1674	8.0769	3.9081	6.8439	3.4235	8.3662
C6	3.5567	2.3984	4.6944	1.4118	5.9265		4.9744	2.4504	7.1295	1.4029	6.3573	2.8142	7.3139	2.4322	6.0699	1.0928	4.3203	3.4280	8.0769	2.1674	6.8439	3.9081	8.3662	3.4235
C7	2.5162	2.7744	1.4154	4.2016	2.4504	4.9744		5.1356	2.8246	6.3597	1.3994	6.4809	2.4389	7.0062	3.4264	4.6823	1.0920	4.9850	3.9179	7.0858	2.1633	7.2841	3.4271	8.0990
C8	2.7744	2.5162	4.2016	1.4154	4.9744	2.4504	5.1356		6.3597	2.8246	6.4809	1.3994	7.0062	2.4389	4.6823	3.4264	4.9850	1.0920	7.0858	3.9179	7.2841	2.1633	8.0990	3.4271
C9	3.7004	4.7313	2.4378	5.9802	1.4029	7.1295	2.8246	6.3597		8.3949	2.4428	7.7487	1.4074	8.6662	2.1876	7.1364	3.9162	5.7232	1.0933	9.2959	3.4319	8.2468	2.1717	9.7299
C10	4.7313	3.7004	5.9802	2.4378	7.1295	1.4029	6.3597	2.8246	8.3949		7.7487	2.4428	8.6662	1.4074	7.1364	2.1876	5.7232	3.9162	9.2959	1.0933	8.2468	3.4319	9.7299	2.1717
C11	3.7711	4.1705	2.4318	5.5972	2.8142	6.3573	1.3994	6.4809	2.4428	7.7487		7.8452	1.4119	8.4040	3.9065	5.9991	2.1846	6.2334	3.4343	8.4469	1.0939	8.6098	2.1748	9.4971
C12	4.1705	3.7711	5.5972	2.4318	6.3573	2.8142	6.4809	1.3994	7.7487	2.4428	7.8452		8.4040	1.4119	5.9991	3.9065	6.2334	2.1846	8.4469	3.4343	8.6098	1.0939	9.4971	2.1748
C13	4.2340	4.9761	2.8100	6.3577	2.4322	7.3139	2.4389	7.0062	1.4074	8.6662	1.4119	8.4040		9.1485	3.4362	7.1075	3.4416	6.5466	2.1727	9.4604	2.1737	9.0373	1.0937	10.2373
C14	4.9761	4.2340	6.3577	2.8100	7.3139	2.4322	7.0062	2.4389	8.6662	1.4074	8.4040	1.4119	9.1485		7.1075	3.4362	6.5466	3.4416	9.4604	2.1727	9.0373	2.1737	10.2373	1.0937
H15	2.5560	3.8450	2.1535	4.7231	1.0928	6.0699	3.4264	4.6823	2.1876	7.1364	3.9065	5.9991	3.4362	7.1075		6.3994	4.3064	3.8453	2.5282	8.1521	5.0004	6.3264	4.3453	8.1084
H16	3.8450	2.5560	4.7231	2.1535	6.0699	1.0928	4.6823	3.4264	7.1364	2.1876	5.9991	3.9065	7.1075	3.4362	6.3994		3.8453	4.3064	8.1521	2.5282	6.3264	5.0004	8.1084	4.3453
H17	2.7533	2.4730	2.1606	3.8283	3.4280	4.3203	1.0920	4.9850	3.9162	5.7232	2.1846	6.2334	3.4416	6.5466	4.3064	3.8453		5.0705	5.0095	6.3349	2.5236	7.1441	4.3467	7.6232
H18	2.4730	2.7533	3.8283	2.1606	4.3203	3.4280	4.9850	1.0920	5.7232	3.9162	6.2334	2.1846	6.5466	3.4416	3.8453	4.3064	5.0705		6.3349	5.0095	7.1441	2.5236	7.6232	4.3467
H19	4.5654	5.6895	3.4292	6.8616	2.1674	8.0769	3.9179	7.0858	1.0933	9.2959	3.4343	8.4469	2.1727	9.4604	2.5282	8.1521	5.0095	6.3349		10.2345	4.3353	8.8390	2.5030	10.5004
H20	5.6895	4.5654	6.8616	3.4292	8.0769	2.1674	7.0858	3.9179	9.2959	1.0933	8.4469	3.4343	9.4604	2.1727	8.1521	2.5282	6.3349	5.0095	10.2345		8.8390	4.3353	10.5004	2.5030
H21	4.6718	4.8546	3.4252	6.2681	3.9081	6.8439	2.1633	7.2841	3.4319	8.2468	1.0939	8.6098	2.1737	9.0373	5.0004	6.3264	2.5236	7.1441	4.3353	8.8390		9.4394	2.5007	10.1217
H22	4.8546	4.6718	6.2681	3.4252	6.8439	3.9081	7.2841	2.1633	8.2468	3.4319	8.6098	1.0939	9.0373	2.1737	6.3264	5.0004	7.1441	2.5236	8.8390	4.3353	9.4394		10.1217	2.5007
H23	5.3275	6.0506	3.9038	7.4418	3.4235	8.3662	3.4271	8.0990	2.1717	9.7299	2.1748	9.4971	1.0937	10.2373	4.3453	8.1084	4.3467	7.6232	2.5030	10.5004	2.5007	10.1217		11.3271
H24	6.0506	5.3275	7.4418	3.9038	8.3662	3.4235	8.0990	3.4271	9.7299	2.1717	9.4971	2.1748	10.2373	1.0937	8.1084	4.3453	7.6232	4.3467	10.5004	2.5030	10.1217	2.5007	11.3271

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.823	N1	C3	C5	115.295
N1	C3	C7	124.546	N2	N1	C3	114.823
N2	C4	C6	115.295	N2	C4	C8	124.546
C3	C5	C9	120.013	C3	C5	H15	118.029
C3	C7	C11	119.520	C3	C7	H17	118.442
C4	C6	C10	120.013	C4	C6	H16	118.029
C4	C8	C12	119.520	C4	C8	H18	118.442
C5	C3	C7	120.158	C5	C9	C13	119.870
C5	C9	H19	120.007	C6	C4	C8	120.158
C6	C10	C14	119.870	C6	C10	H20	120.007
C7	C11	C13	120.340	C7	C11	H21	119.868
C8	C12	C14	120.340	C8	C12	H22	119.868
C9	C5	H15	121.958	C9	C13	C11	120.099
C9	C13	H23	119.998	C10	C6	H16	121.958
C10	C14	C12	120.099	C10	C14	H24	119.998
C11	C7	H17	122.039	C11	C13	H23	119.903
C12	C8	H18	122.039	C12	C14	H24	119.903
C13	C9	H19	120.123	C13	C11	H21	119.792
C14	C10	H20	120.123	C14	C12	H22	119.792

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.288
2	N	-0.288
3	C	0.134
4	C	0.134
5	C	-0.096
6	C	-0.096
7	C	-0.062
8	C	-0.062
9	C	-0.153
10	C	-0.153
11	C	-0.163
12	C	-0.163
13	C	-0.117
14	C	-0.117
15	H	0.150
16	H	0.150
17	H	0.165
18	H	0.165
19	H	0.143
20	H	0.143
21	H	0.144
22	H	0.144
23	H	0.142
24	H	0.142

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	-64.869	5.953	0.000
y	5.953	-67.879	0.000
z	0.000	0.000	-85.654

Traceless
	x	y	z
x	11.897	5.953	0.000
y	5.953	7.383	0.000
z	0.000	0.000	-19.280

Polar
3z²-r²	-38.560
x²-y²	3.010
xy	5.953
xz	0.000
yz	0.000

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

	x	y	z
x	36.599	12.762	0.000
y	12.762	31.340	0.000
z	0.000	0.000	6.153

<r²> (average value of r²) Å²

<r²>	1116.218
(<r²>)^1/2	33.410

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)