CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-572.545668
Energy at 298.15K	-572.556710
HF Energy	-572.545668
Nuclear repulsion energy	743.684341

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3121	0.00
2	A_g	3130	3105	0.00
3	A_g	3119	3095	0.00
4	A_g	3108	3084	0.00
5	A_g	3098	3074	0.00
6	A_g	1589	1577	0.00
7	A_g	1573	1561	0.00
8	A_g	1478	1467	0.00
9	A_g	1461	1450	0.00
10	A_g	1399	1388	0.00
11	A_g	1340	1329	0.00
12	A_g	1303	1293	0.00
13	A_g	1175	1166	0.00
14	A_g	1157	1148	0.00
15	A_g	1120	1111	0.00
16	A_g	1069	1061	0.00
17	A_g	1013	1005	0.00
18	A_g	986	978	0.00
19	A_g	907	900	0.00
20	A_g	664	659	0.00
21	A_g	609	605	0.00
22	A_g	298	296	0.00
23	A_g	217	215	0.00
24	A_u	969	962	0.72
25	A_u	949	942	0.02
26	A_u	918	911	6.19
27	A_u	835	828	0.01
28	A_u	774	768	46.88
29	A_u	683	677	45.11
30	A_u	541	536	5.05
31	A_u	405	402	0.01
32	A_u	296	293	0.85
33	A_u	61	61	1.16
34	A_u	25	25	0.06
35	B_g	969	962	0.00
36	B_g	949	942	0.00
37	B_g	914	907	0.00
38	B_g	835	829	0.00
39	B_g	756	751	0.00
40	B_g	676	671	0.00
41	B_g	475	472	0.00
42	B_g	408	405	0.00
43	B_g	246	244	0.00
44	B_g	105	105	0.00
45	B_u	3145	3121	12.13
46	B_u	3129	3105	49.40
47	B_u	3119	3095	64.09
48	B_u	3108	3084	29.23
49	B_u	3098	3074	6.02
50	B_u	1587	1575	5.48
51	B_u	1570	1558	3.60
52	B_u	1476	1465	7.21
53	B_u	1448	1437	9.39
54	B_u	1337	1327	6.57
55	B_u	1298	1288	2.40
56	B_u	1212	1203	15.96
57	B_u	1157	1148	0.43
58	B_u	1144	1135	41.23
59	B_u	1073	1065	10.81
60	B_u	1013	1005	9.19
61	B_u	986	978	3.60
62	B_u	811	805	0.61
63	B_u	615	610	0.55
64	B_u	532	527	7.60
65	B_u	515	511	23.36
66	B_u	85	84	1.75

Unscaled Zero Point Vibrational Energy (zpe) 40602.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 40289.4 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 BLYP/6-31G**

A	B	C
0.08970	0.00960	0.00867

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.641
N2	0.006	-0.641
C3	1.290	1.240
C4	-1.290	-1.240
C5	1.299	2.653
C6	-1.299	-2.653
C7	2.515	0.528
C8	-2.515	-0.528
C9	2.515	3.352
C10	-2.515	-3.352
C11	3.724	1.232
C12	-3.724	-1.232
C13	3.730	2.644
C14	-3.730	-2.644
H15	0.339	3.174
H16	-0.339	-3.174
H17	2.486	-0.562
H18	-2.486	0.562
H19	2.517	4.445
H20	-2.517	-4.445
H21	4.671	0.685
H22	-4.671	-0.685
H23	4.680	3.185
H24	-4.680	-3.185

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		1.2826	1.4270	2.2780	2.3979	3.5394	2.5235	2.7690	3.7019	4.7166	3.7762	4.1638	4.2383	4.9660	2.5564	3.8302	2.7670	2.4818	4.5643	5.6726	4.6766	4.8501	5.3311	6.0404
N2	1.2826		2.2780	1.4270	3.5394	2.3979	2.7690	2.5235	4.7166	3.7019	4.1638	3.7762	4.9660	4.2383	3.8302	2.5564	2.4818	2.7670	5.6726	4.5643	4.8501	4.6766	6.0404	5.3311
C3	1.4270	2.2780		3.5786	1.4132	4.6756	1.4175	4.1960	2.4418	5.9640	2.4344	5.5903	2.8150	6.3467	2.1552	4.7054	2.1633	3.8362	3.4318	6.8421	3.4264	6.2637	3.9081	7.4306
C4	2.2780	1.4270	3.5786		4.6756	1.4132	4.1960	1.4175	5.9640	2.4418	5.5903	2.4344	6.3467	2.8150	4.7054	2.1552	3.8362	2.1633	6.8421	3.4318	6.2637	3.4264	7.4306	3.9081
C5	2.3979	3.5394	1.4132	4.6756		5.9085	2.4487	4.9670	1.4029	7.1144	2.8110	6.3504	2.4311	7.3039	1.0923	6.0535	3.4276	4.3243	2.1666	8.0591	3.9044	6.8397	3.4223	8.3563
C6	3.5394	2.3979	4.6756	1.4132	5.9085		4.9670	2.4487	7.1144	1.4029	6.3504	2.8110	7.3039	2.4311	6.0535	1.0923	4.3243	3.4276	8.0591	2.1666	6.8397	3.9044	8.3563	3.4223
C7	2.5235	2.7690	1.4175	4.1960	2.4487	4.9670		5.1405	2.8239	6.3534	1.3987	6.4831	2.4392	7.0046	3.4263	4.6750	1.0907	5.0016	3.9168	7.0753	2.1611	7.2879	3.4266	8.0966
C8	2.7690	2.5235	4.1960	1.4175	4.9670	2.4487	5.1405		6.3534	2.8239	6.4831	1.3987	7.0046	2.4392	4.6750	3.4263	5.0016	1.0907	7.0753	3.9168	7.2879	2.1611	8.0966	3.4266
C9	3.7019	4.7166	2.4418	5.9640	1.4029	7.1144	2.8239	6.3534		8.3819	2.4404	7.7425	1.4062	8.6575	2.1838	7.1233	3.9143	5.7271	1.0929	9.2802	3.4293	8.2426	2.1708	9.7211
C10	4.7166	3.7019	5.9640	2.4418	7.1144	1.4029	6.3534	2.8239	8.3819		7.7425	2.4404	8.6575	1.4062	7.1233	2.1838	5.7271	3.9143	9.2802	1.0929	8.2426	3.4293	9.7211	2.1708
C11	3.7762	4.1638	2.4344	5.5903	2.8110	6.3504	1.3987	6.4831	2.4404	7.7425		7.8453	1.4114	8.4014	3.9029	5.9937	2.1799	6.2462	3.4321	8.4370	1.0935	8.6110	2.1739	9.4938
C12	4.1638	3.7762	5.5903	2.4344	6.3504	2.8110	6.4831	1.3987	7.7425	2.4404	7.8453		8.4014	1.4114	5.9937	3.9029	6.2462	2.1799	8.4370	3.4321	8.6110	1.0935	9.4938	2.1739
C13	4.2383	4.9660	2.8150	6.3467	2.4311	7.3039	2.4392	7.0046	1.4062	8.6575	1.4114	8.4014		9.1435	3.4325	7.0995	3.4384	6.5553	2.1717	9.4485	2.1728	9.0362	1.0931	10.2319
C14	4.9660	4.2383	6.3467	2.8150	7.3039	2.4311	7.0046	2.4392	8.6575	1.4062	8.4014	1.4114	9.1435		7.0995	3.4325	6.5553	3.4384	9.4485	2.1717	9.0362	2.1728	10.2319	1.0931
H15	2.5564	3.8302	2.1552	4.7054	1.0923	6.0535	3.4263	4.6750	2.1838	7.1233	3.9029	5.9937	3.4325	7.0995		6.3848	4.3095	3.8476	2.5219	8.1371	4.9963	6.3238	4.3409	8.1008
H16	3.8302	2.5564	4.7054	2.1552	6.0535	1.0923	4.6750	3.4263	7.1233	2.1838	5.9937	3.9029	7.0995	3.4325	6.3848		3.8476	4.3095	8.1371	2.5219	6.3238	4.9963	8.1008	4.3409
H17	2.7670	2.4818	2.1633	3.8362	3.4276	4.3243	1.0907	5.0016	3.9143	5.7271	2.1799	6.2462	3.4384	6.5553	4.3095	3.8476		5.0977	5.0072	6.3333	2.5156	7.1580	4.3417	7.6307
H18	2.4818	2.7670	3.8362	2.1633	4.3243	3.4276	5.0016	1.0907	5.7271	3.9143	6.2462	2.1799	6.5553	3.4384	3.8476	4.3095	5.0977		6.3333	5.0072	7.1580	2.5156	7.6307	4.3417
H19	4.5643	5.6726	3.4318	6.8421	2.1666	8.0591	3.9168	7.0753	1.0929	9.2802	3.4321	8.4370	2.1717	9.4485	2.5219	8.1371	5.0072	6.3333		10.2166	4.3332	8.8309	2.5030	10.4885
H20	5.6726	4.5643	6.8421	3.4318	8.0591	2.1666	7.0753	3.9168	9.2802	1.0929	8.4370	3.4321	9.4485	2.1717	8.1371	2.5219	6.3333	5.0072	10.2166		8.8309	4.3332	10.4885	2.5030
H21	4.6766	4.8501	3.4264	6.2637	3.9044	6.8397	2.1611	7.2879	3.4293	8.2426	1.0935	8.6110	2.1728	9.0362	4.9963	6.3238	2.5156	7.1580	4.3332	8.8309		9.4416	2.4998	10.1196
H22	4.8501	4.6766	6.2637	3.4264	6.8397	3.9044	7.2879	2.1611	8.2426	3.4293	8.6110	1.0935	9.0362	2.1728	6.3238	4.9963	7.1580	2.5156	8.8309	4.3332	9.4416		10.1196	2.4998
H23	5.3311	6.0404	3.9081	7.4306	3.4223	8.3563	3.4266	8.0966	2.1708	9.7211	2.1739	9.4938	1.0931	10.2319	4.3409	8.1008	4.3417	7.6307	2.5030	10.4885	2.4998	10.1196		11.3212
H24	6.0404	5.3311	7.4306	3.9081	8.3563	3.4223	8.0966	3.4266	9.7211	2.1708	9.4938	2.1739	10.2319	1.0931	8.1008	4.3409	7.6307	4.3417	10.4885	2.5030	10.1196	2.4998	11.3212

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.324	N1	C3	C5	115.192
N1	C3	C7	125.028	N2	N1	C3	114.324
N2	C4	C6	115.192	N2	C4	C8	125.028
C3	C5	C9	120.247	C3	C5	H15	118.113
C3	C7	C11	119.633	C3	C7	H17	118.614
C4	C6	C10	120.247	C4	C6	H16	118.113
C4	C8	C12	119.633	C4	C8	H18	118.614
C5	C3	C7	119.780	C5	C9	C13	119.865
C5	C9	H19	119.967	C6	C4	C8	119.780
C6	C10	C14	119.865	C6	C10	H20	119.967
C7	C11	C13	120.453	C7	C11	H21	119.759
C8	C12	C14	120.453	C8	C12	H22	119.759
C9	C5	H15	121.641	C9	C13	C11	120.023
C9	C13	H23	120.060	C10	C6	H16	121.641
C10	C14	C12	120.023	C10	C14	H24	120.060
C11	C7	H17	121.753	C11	C13	H23	119.917
C12	C8	H18	121.753	C12	C14	H24	119.917
C13	C9	H19	120.168	C13	C11	H21	119.788
C14	C10	H20	120.168	C14	C12	H22	119.788

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.299
2	N	-0.299
3	C	0.251
4	C	0.251
5	C	-0.059
6	C	-0.059
7	C	-0.041
8	C	-0.041
9	C	-0.067
10	C	-0.067
11	C	-0.077
12	C	-0.077
13	C	-0.047
14	C	-0.047
15	H	0.068
16	H	0.068
17	H	0.080
18	H	0.080
19	H	0.064
20	H	0.064
21	H	0.065
22	H	0.065
23	H	0.063
24	H	0.063

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	-66.488	5.163	0.000
y	5.163	-69.196	0.000
z	0.000	0.000	-84.376

Traceless
	x	y	z
x	10.298	5.163	0.000
y	5.163	6.236	0.000
z	0.000	0.000	-16.534

Polar
3z²-r²	-33.067
x²-y²	2.708
xy	5.163
xz	0.000
yz	0.000

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

	x	y	z
x	37.434	12.902	0.000
y	12.902	31.806	0.000
z	0.000	0.000	6.819

<r²> (average value of r²) Å²

<r²>	1114.442
(<r²>)^1/2	33.383

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)