CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-569.367549
Energy at 298.15K	-569.378889
HF Energy	-569.367549
Nuclear repulsion energy	741.384203

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3143	0.00
2	A_g	3144	3126	0.00
3	A_g	3131	3114	0.00
4	A_g	3119	3102	0.00
5	A_g	3109	3092	0.00
6	A_g	1564	1555	0.00
7	A_g	1547	1539	0.00
8	A_g	1484	1475	0.00
9	A_g	1466	1458	0.00
10	A_g	1350	1343	0.00
11	A_g	1301	1293	0.00
12	A_g	1224	1218	0.00
13	A_g	1197	1190	0.00
14	A_g	1186	1179	0.00
15	A_g	1090	1084	0.00
16	A_g	1077	1071	0.00
17	A_g	1018	1013	0.00
18	A_g	999	994	0.00
19	A_g	888	883	0.00
20	A_g	680	676	0.00
21	A_g	632	628	0.00
22	A_g	295	293	0.00
23	A_g	214	213	0.00
24	A_u	1017	1011	4.55
25	A_u	989	983	0.03
26	A_u	950	945	11.54
27	A_u	852	847	0.00
28	A_u	799	794	43.26
29	A_u	707	703	102.39
30	A_u	550	547	13.66
31	A_u	419	416	0.00
32	A_u	300	298	0.66
33	A_u	63	63	1.47
34	A_u	37	36	0.13
35	B_g	1015	1010	0.00
36	B_g	989	983	0.00
37	B_g	945	939	0.00
38	B_g	853	848	0.00
39	B_g	781	776	0.00
40	B_g	705	701	0.00
41	B_g	491	488	0.00
42	B_g	423	420	0.00
43	B_g	262	260	0.00
44	B_g	130	129	0.00
45	B_u	3161	3143	10.32
46	B_u	3143	3126	34.69
47	B_u	3131	3114	52.60
48	B_u	3119	3102	23.02
49	B_u	3109	3092	3.49
50	B_u	1563	1554	3.85
51	B_u	1546	1537	6.69
52	B_u	1486	1477	19.68
53	B_u	1461	1453	12.35
54	B_u	1339	1331	6.36
55	B_u	1297	1289	4.78
56	B_u	1206	1200	0.22
57	B_u	1197	1190	0.05
58	B_u	1144	1138	58.55
59	B_u	1082	1076	14.15
60	B_u	1019	1013	17.67
61	B_u	1002	997	0.23
62	B_u	804	800	0.38
63	B_u	636	633	0.30
64	B_u	544	541	10.44
65	B_u	512	509	22.48
66	B_u	82	82	1.71

Unscaled Zero Point Vibrational Energy (zpe) 40861.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40637.2 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 BLYP/3-21G

A	B	C
0.08948	0.00952	0.00860

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.022	0.659
N2	0.022	-0.659
C3	1.281	1.272
C4	-1.281	-1.272
C5	1.291	2.686
C6	-1.291	-2.686
C7	2.507	0.565
C8	-2.507	-0.565
C9	2.507	3.386
C10	-2.507	-3.386
C11	3.719	1.264
C12	-3.719	-1.264
C13	3.724	2.677
C14	-3.724	-2.677
H15	0.332	3.204
H16	-0.332	-3.204
H17	2.468	-0.523
H18	-2.468	0.523
H19	2.509	4.477
H20	-2.509	-4.477
H21	4.664	0.717
H22	-4.664	-0.717
H23	4.672	3.218
H24	-4.672	-3.218

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		1.3196	1.4397	2.3059	2.4145	3.5779	2.5310	2.7707	3.7188	4.7477	3.7894	4.1676	4.2549	4.9840	2.5689	3.8756	2.7561	2.4498	4.5801	5.7067	4.6857	4.8416	5.3457	6.0546
N2	1.3196		2.3059	1.4397	3.5779	2.4145	2.7707	2.5310	4.7477	3.7188	4.1676	3.7894	4.9840	4.2549	3.8756	2.5689	2.4498	2.7561	5.7067	4.5801	4.8416	4.6857	6.0546	5.3457
C3	1.4397	2.3059		3.6108	1.4134	4.7204	1.4162	4.2102	2.4435	6.0041	2.4382	5.6064	2.8184	6.3757	2.1518	4.7579	2.1523	3.8228	3.4316	6.8859	3.4280	6.2685	3.9095	7.4565
C4	2.3059	1.4397	3.6108		4.7204	1.4134	4.2102	1.4162	6.0041	2.4435	5.6064	2.4382	6.3757	2.8184	4.7579	2.1518	3.8228	2.1523	6.8859	3.4316	6.2685	3.4280	7.4565	3.9095
C5	2.4145	3.5779	1.4134	4.7204		5.9600	2.4451	4.9994	1.4033	7.1618	2.8136	6.3799	2.4332	7.3426	1.0899	6.1092	3.4177	4.3367	2.1659	8.1082	3.9050	6.8585	3.4222	8.3913
C6	3.5779	2.4145	4.7204	1.4134	5.9600		4.9994	2.4451	7.1618	1.4033	6.3799	2.8136	7.3426	2.4332	6.1092	1.0899	4.3367	3.4177	8.1082	2.1659	6.8585	3.9050	8.3913	3.4222
C7	2.5310	2.7707	1.4162	4.2102	2.4451	4.9994		5.1404	2.8210	6.3839	1.3990	6.4895	2.4378	7.0244	3.4201	4.7185	1.0884	4.9754	3.9119	7.1121	2.1615	7.2847	3.4244	8.1148
C8	2.7707	2.5310	4.2102	1.4162	4.9994	2.4451	5.1404		6.3839	2.8210	6.4895	1.3990	7.0244	2.4378	4.7185	3.4201	4.9754	1.0884	7.1121	3.9119	7.2847	2.1615	8.1148	3.4244
C9	3.7188	4.7477	2.4435	6.0041	1.4033	7.1618	2.8210	6.3839		8.4262	2.4432	7.7710	1.4082	8.6943	2.1829	7.1752	3.9088	5.7401	1.0908	9.3265	3.4306	8.2618	2.1706	9.7547
C10	4.7477	3.7188	6.0041	2.4435	7.1618	1.4033	6.3839	2.8210	8.4262		7.7710	2.4432	8.6943	1.4082	7.1752	2.1829	5.7401	3.9088	9.3265	1.0908	8.2618	3.4306	9.7547	2.1706
C11	3.7894	4.1676	2.4382	5.6064	2.8136	6.3799	1.3990	6.4895	2.4432	7.7710		7.8560	1.4130	8.4223	3.9031	6.0310	2.1815	6.2311	3.4327	8.4704	1.0914	8.6136	2.1742	9.5129
C12	4.1676	3.7894	5.6064	2.4382	6.3799	2.8136	6.4895	1.3990	7.7710	2.4432	7.8560		8.4223	1.4130	6.0310	3.9031	6.2311	2.1815	8.4704	3.4327	8.6136	1.0914	9.5129	2.1742
C13	4.2549	4.9840	2.8184	6.3757	2.4332	7.3426	2.4378	7.0244	1.4082	8.6943	1.4130	8.4223		9.1732	3.4328	7.1441	3.4378	6.5561	2.1712	9.4885	2.1732	9.0486	1.0911	10.2590
C14	4.9840	4.2549	6.3757	2.8184	7.3426	2.4332	7.0244	2.4378	8.6943	1.4082	8.4223	1.4130	9.1732		7.1441	3.4328	6.5561	3.4378	9.4885	2.1712	9.0486	2.1732	10.2590	1.0911
H15	2.5689	3.8756	2.1518	4.7579	1.0899	6.1092	3.4201	4.7185	2.1829	7.1752	3.9031	6.0310	3.4328	7.1441		6.4419	4.2953	3.8764	2.5220	8.1891	4.9944	6.3507	4.3395	8.1414
H16	3.8756	2.5689	4.7579	2.1518	6.1092	1.0899	4.7185	3.4201	7.1752	2.1829	6.0310	3.9031	7.1441	3.4328	6.4419		3.8764	4.2953	8.1891	2.5220	6.3507	4.9944	8.1414	4.3395
H17	2.7561	2.4498	2.1523	3.8228	3.4177	4.3367	1.0884	4.9754	3.9088	5.7401	2.1815	6.2311	3.4378	6.5561	4.2953	3.8764		5.0452	4.9997	6.3563	2.5218	7.1340	4.3422	7.6313
H18	2.4498	2.7561	3.8228	2.1523	4.3367	3.4177	4.9754	1.0884	5.7401	3.9088	6.2311	2.1815	6.5561	3.4378	3.8764	4.2953	5.0452		6.3563	4.9997	7.1340	2.5218	7.6313	4.3422
H19	4.5801	5.7067	3.4316	6.8859	2.1659	8.1082	3.9119	7.1121	1.0908	9.3265	3.4327	8.4704	2.1712	9.4885	2.5220	8.1891	4.9997	6.3563		10.2638	4.3327	8.8559	2.5016	10.5252
H20	5.7067	4.5801	6.8859	3.4316	8.1082	2.1659	7.1121	3.9119	9.3265	1.0908	8.4704	3.4327	9.4885	2.1712	8.1891	2.5220	6.3563	4.9997	10.2638		8.8559	4.3327	10.5252	2.5016
H21	4.6857	4.8416	3.4280	6.2685	3.9050	6.8585	2.1615	7.2847	3.4306	8.2618	1.0914	8.6136	2.1732	9.0486	4.9944	6.3507	2.5218	7.1340	4.3327	8.8559		9.4368	2.5012	10.1309
H22	4.8416	4.6857	6.2685	3.4280	6.8585	3.9050	7.2847	2.1615	8.2618	3.4306	8.6136	1.0914	9.0486	2.1732	6.3507	4.9944	7.1340	2.5218	8.8559	4.3327	9.4368		10.1309	2.5012
H23	5.3457	6.0546	3.9095	7.4565	3.4222	8.3913	3.4244	8.1148	2.1706	9.7547	2.1742	9.5129	1.0911	10.2590	4.3395	8.1414	4.3422	7.6313	2.5016	10.5252	2.5012	10.1309		11.3459
H24	6.0546	5.3457	7.4565	3.9095	8.3913	3.4222	8.1148	3.4244	9.7547	2.1706	9.5129	2.1742	10.2590	1.0911	8.1414	4.3395	7.6313	4.3422	10.5252	2.5016	10.1309	2.5012	11.3459

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.307	N1	C3	C5	115.618
N1	C3	C7	124.814	N2	N1	C3	113.307
N2	C4	C6	115.618	N2	C4	C8	124.814
C3	C5	C9	120.333	C3	C5	H15	117.959
C3	C7	C11	120.020	C3	C7	H17	117.899
C4	C6	C10	120.333	C4	C6	H16	117.959
C4	C8	C12	120.020	C4	C8	H18	117.899
C5	C3	C7	119.568	C5	C9	C13	119.868
C5	C9	H19	120.019	C6	C4	C8	119.568
C6	C10	C14	119.868	C6	C10	H20	120.019
C7	C11	C13	120.208	C7	C11	H21	119.938
C8	C12	C14	120.208	C8	C12	H22	119.938
C9	C5	H15	121.708	C9	C13	C11	120.002
C9	C13	H23	120.033	C10	C6	H16	121.708
C10	C14	C12	120.002	C10	C14	H24	120.033
C11	C7	H17	122.081	C11	C13	H23	119.964
C12	C8	H18	122.081	C12	C14	H24	119.964
C13	C9	H19	120.113	C13	C11	H21	119.854
C14	C10	H20	120.113	C14	C12	H22	119.854

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.327
2	N	-0.327
3	C	0.221
4	C	0.221
5	C	-0.136
6	C	-0.136
7	C	-0.141
8	C	-0.141
9	C	-0.170
10	C	-0.170
11	C	-0.171
12	C	-0.171
13	C	-0.153
14	C	-0.153
15	H	0.178
16	H	0.178
17	H	0.189
18	H	0.189
19	H	0.170
20	H	0.170
21	H	0.171
22	H	0.171
23	H	0.170
24	H	0.170

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	-65.607	5.592	0.000
y	5.592	-68.139	0.000
z	0.000	0.000	-87.168

Traceless
	x	y	z
x	12.047	5.592	0.000
y	5.592	8.248	0.000
z	0.000	0.000	-20.295

Polar
3z²-r²	-40.590
x²-y²	2.532
xy	5.592
xz	0.000
yz	0.000

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

	x	y	z
x	35.532	12.766	0.000
y	12.766	30.606	0.000
z	0.000	0.000	5.006

<r²> (average value of r²) Å²

<r²>	1122.670
(<r²>)^1/2	33.506

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)