CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-572.581685
Energy at 298.15K	-572.593131
HF Energy	-572.581685
Nuclear repulsion energy	750.054284

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3119	0.00
2	A_g	3220	3107	0.00
3	A_g	3210	3097	0.00
4	A_g	3199	3087	0.00
5	A_g	3188	3077	0.00
6	A_g	1669	1610	0.00
7	A_g	1652	1594	0.00
8	A_g	1579	1524	0.00
9	A_g	1503	1450	0.00
10	A_g	1482	1430	0.00
11	A_g	1396	1347	0.00
12	A_g	1321	1275	0.00
13	A_g	1216	1173	0.00
14	A_g	1169	1128	0.00
15	A_g	1161	1120	0.00
16	A_g	1090	1052	0.00
17	A_g	1045	1008	0.00
18	A_g	1013	978	0.00
19	A_g	942	909	0.00
20	A_g	679	655	0.00
21	A_g	619	597	0.00
22	A_g	306	296	0.00
23	A_g	223	216	0.00
24	A_u	1018	982	0.46
25	A_u	1001	966	0.01
26	A_u	963	929	6.87
27	A_u	863	833	0.03
28	A_u	805	776	45.89
29	A_u	707	682	69.12
30	A_u	561	541	11.37
31	A_u	416	401	0.01
32	A_u	307	296	0.60
33	A_u	64	62	1.26
34	A_u	23	22	0.03
35	B_g	1018	982	0.00
36	B_g	1002	967	0.00
37	B_g	957	924	0.00
38	B_g	864	834	0.00
39	B_g	784	757	0.00
40	B_g	702	678	0.00
41	B_g	492	475	0.00
42	B_g	419	405	0.00
43	B_g	256	247	0.00
44	B_g	104	101	0.00
45	B_u	3232	3119	9.26
46	B_u	3219	3107	30.41
47	B_u	3210	3097	31.87
48	B_u	3199	3087	16.72
49	B_u	3188	3077	2.55
50	B_u	1663	1605	3.24
51	B_u	1645	1587	4.67
52	B_u	1517	1463	9.91
53	B_u	1482	1430	14.44
54	B_u	1392	1344	8.26
55	B_u	1315	1269	1.68
56	B_u	1272	1228	27.21
57	B_u	1168	1128	0.28
58	B_u	1161	1121	26.17
59	B_u	1095	1057	18.58
60	B_u	1043	1007	15.50
61	B_u	1012	977	4.47
62	B_u	842	812	0.72
63	B_u	626	604	0.69
64	B_u	542	523	4.71
65	B_u	528	510	25.66
66	B_u	86	83	1.77

Unscaled Zero Point Vibrational Energy (zpe) 41938.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40470.2 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 B3PW91/cc-pVDZ

A	B	C
0.09114	0.00978	0.00883

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.627
N2	0.007	-0.627
C3	1.273	1.231
C4	-1.273	-1.231
C5	1.280	2.632
C6	-1.280	-2.632
C7	2.487	0.526
C8	-2.487	-0.526
C9	2.487	3.327
C10	-2.487	-3.327
C11	3.688	1.224
C12	-3.688	-1.224
C13	3.693	2.625
C14	-3.693	-2.625
H15	0.320	3.151
H16	-0.320	-3.151
H17	2.457	-0.564
H18	-2.457	0.564
H19	2.488	4.420
H20	-2.488	-4.420
H21	4.634	0.677
H22	-4.634	-0.677
H23	4.642	3.167
H24	-4.642	-3.167

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		1.2545	1.4152	2.2486	2.3818	3.4985	2.4965	2.7353	3.6760	4.6682	3.7433	4.1209	4.2051	4.9159	2.5452	3.7915	2.7367	2.4506	4.5394	5.6236	4.6413	4.8075	5.2972	5.9897
N2	1.2545		2.2486	1.4152	3.4985	2.3818	2.7353	2.4965	4.6682	3.6760	4.1209	3.7433	4.9159	4.2051	3.7915	2.5452	2.4506	2.7367	5.6236	4.5394	4.8075	4.6413	5.9897	5.2972
C3	1.4152	2.2486		3.5417	1.4004	4.6300	1.4046	4.1505	2.4227	5.9094	2.4155	5.5357	2.7930	6.2875	2.1438	4.6629	2.1507	3.7887	3.4121	6.7878	3.4065	6.2076	3.8854	7.3706
C4	2.2486	1.4152	3.5417		4.6300	1.4004	4.1505	1.4046	5.9094	2.4227	5.5357	2.4155	6.2875	2.7930	4.6629	2.1438	3.7887	2.1507	6.7878	3.4121	6.2076	3.4065	7.3706	3.8854
C5	2.3818	3.4985	1.4004	4.6300		5.8525	2.4276	4.9153	1.3938	7.0500	2.7894	6.2890	2.4134	7.2362	1.0918	6.0000	3.4057	4.2703	2.1579	7.9947	3.8820	6.7767	3.4043	8.2878
C6	3.4985	2.3818	4.6300	1.4004	5.8525		4.9153	2.4276	7.0500	1.3938	6.2890	2.7894	7.2362	2.4134	6.0000	1.0918	4.2703	3.4057	7.9947	2.1579	6.7767	3.8820	8.2878	3.4043
C7	2.4965	2.7353	1.4046	4.1505	2.4276	4.9153		5.0848	2.8019	6.2925	1.3894	6.4190	2.4210	6.9374	3.4050	4.6260	1.0904	4.9443	3.8939	7.0150	2.1520	7.2224	3.4084	8.0287
C8	2.7353	2.4965	4.1505	1.4046	4.9153	2.4276	5.0848		6.2925	2.8019	6.4190	1.3894	6.9374	2.4210	4.6260	3.4050	4.9443	1.0904	7.0150	3.8939	7.2224	2.1520	8.0287	3.4084
C9	3.6760	4.6682	2.4227	5.9094	1.3938	7.0500	2.8019	6.2925		8.3089	2.4217	7.6720	1.3955	8.5809	2.1749	7.0608	3.8920	5.6639	1.0921	9.2071	3.4104	8.1703	2.1604	9.6437
C10	4.6682	3.6760	5.9094	2.4227	7.0500	1.3938	6.2925	2.8019	8.3089		7.6720	2.4217	8.5809	1.3955	7.0608	2.1749	5.6639	3.8920	9.2071	1.0921	8.1703	3.4104	9.6437	2.1604
C11	3.7433	4.1209	2.4155	5.5357	2.7894	6.2890	1.3894	6.4190	2.4217	7.6720		7.7726	1.4006	8.3250	3.8809	5.9339	2.1718	6.1804	3.4131	8.3667	1.0926	8.5370	2.1638	9.4167
C12	4.1209	3.7433	5.5357	2.4155	6.2890	2.7894	6.4190	1.3894	7.6720	2.4217	7.7726		8.3250	1.4006	5.9339	3.8809	6.1804	2.1718	8.3667	3.4131	8.5370	1.0926	9.4167	2.1638
C13	4.2051	4.9159	2.7930	6.2875	2.4134	7.2362	2.4210	6.9374	1.3955	8.5809	1.4006	8.3250		9.0622	3.4144	7.0335	3.4207	6.4860	2.1617	9.3719	2.1630	8.9582	1.0924	10.1498
C14	4.9159	4.2051	6.2875	2.7930	7.2362	2.4134	6.9374	2.4210	8.5809	1.3955	8.3250	1.4006	9.0622		7.0335	3.4144	6.4860	3.4207	9.3719	2.1617	8.9582	2.1630	10.1498	1.0924
H15	2.5452	3.7915	2.1438	4.6629	1.0918	6.0000	3.4050	4.6260	2.1749	7.0608	3.8809	5.9339	3.4144	7.0335		6.3350	4.2865	3.7948	2.5120	8.0747	4.9734	6.2609	4.3222	8.0334
H16	3.7915	2.5452	4.6629	2.1438	6.0000	1.0918	4.6260	3.4050	7.0608	2.1749	5.9339	3.8809	7.0335	3.4144	6.3350		3.7948	4.2865	8.0747	2.5120	6.2609	4.9734	8.0334	4.3222
H17	2.7367	2.4506	2.1507	3.7887	3.4057	4.2703	1.0904	4.9443	3.8920	5.6639	2.1718	6.1804	3.4207	6.4860	4.2865	3.7948		5.0414	4.9840	6.2700	2.5065	7.0917	4.3239	7.5606
H18	2.4506	2.7367	3.7887	2.1507	4.2703	3.4057	4.9443	1.0904	5.6639	3.8920	6.1804	2.1718	6.4860	3.4207	3.7948	4.2865	5.0414		6.2700	4.9840	7.0917	2.5065	7.5606	4.3239
H19	4.5394	5.6236	3.4121	6.7878	2.1579	7.9947	3.8939	7.0150	1.0921	9.2071	3.4131	8.3667	2.1617	9.3719	2.5120	8.0747	4.9840	6.2700		10.1435	4.3139	8.7580	2.4917	10.4109
H20	5.6236	4.5394	6.7878	3.4121	7.9947	2.1579	7.0150	3.8939	9.2071	1.0921	8.3667	3.4131	9.3719	2.1617	8.0747	2.5120	6.2700	4.9840	10.1435		8.7580	4.3139	10.4109	2.4917
H21	4.6413	4.8075	3.4065	6.2076	3.8820	6.7767	2.1520	7.2224	3.4104	8.1703	1.0926	8.5370	2.1630	8.9582	4.9734	6.2609	2.5065	7.0917	4.3139	8.7580		9.3666	2.4895	10.0409
H22	4.8075	4.6413	6.2076	3.4065	6.7767	3.8820	7.2224	2.1520	8.1703	3.4104	8.5370	1.0926	8.9582	2.1630	6.2609	4.9734	7.0917	2.5065	8.7580	4.3139	9.3666		10.0409	2.4895
H23	5.2972	5.9897	3.8854	7.3706	3.4043	8.2878	3.4084	8.0287	2.1604	9.6437	2.1638	9.4167	1.0924	10.1498	4.3222	8.0334	4.3239	7.5606	2.4917	10.4109	2.4895	10.0409		11.2384
H24	5.9897	5.2972	7.3706	3.8854	8.2878	3.4043	8.0287	3.4084	9.6437	2.1604	9.4167	2.1638	10.1498	1.0924	8.0334	4.3222	7.5606	4.3239	10.4109	2.4917	10.0409	2.4895	11.2384

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.628	N1	C3	C5	115.547
N1	C3	C7	124.585	N2	N1	C3	114.628
N2	C4	C6	115.547	N2	C4	C8	124.585
C3	C5	C9	120.238	C3	C5	H15	118.144
C3	C7	C11	119.651	C3	C7	H17	118.537
C4	C6	C10	120.238	C4	C6	H16	118.144
C4	C8	C12	119.651	C4	C8	H18	118.537
C5	C3	C7	119.868	C5	C9	C13	119.824
C5	C9	H19	119.982	C6	C4	C8	119.868
C6	C10	C14	119.824	C6	C10	H20	119.982
C7	C11	C13	120.396	C7	C11	H21	119.754
C8	C12	C14	120.396	C8	C12	H22	119.754
C9	C5	H15	121.619	C9	C13	C11	120.024
C9	C13	H23	120.045	C10	C6	H16	121.619
C10	C14	C12	120.024	C10	C14	H24	120.045
C11	C7	H17	121.812	C11	C13	H23	119.932
C12	C8	H18	121.812	C12	C14	H24	119.932
C13	C9	H19	120.194	C13	C11	H21	119.850
C14	C10	H20	120.194	C14	C12	H22	119.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.175
2	N	-0.175
3	C	0.037
4	C	0.037
5	C	0.028
6	C	0.028
7	C	0.046
8	C	0.046
9	C	0.011
10	C	0.011
11	C	0.007
12	C	0.007
13	C	0.008
14	C	0.008
15	H	0.004
16	H	0.004
17	H	0.009
18	H	0.009
19	H	0.008
20	H	0.008
21	H	0.009
22	H	0.009
23	H	0.008
24	H	0.008

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	-66.269	4.875	0.000
y	4.875	-68.708	0.000
z	0.000	0.000	-85.719

Traceless
	x	y	z
x	10.944	4.875	0.000
y	4.875	7.286	0.000
z	0.000	0.000	-18.230

Polar
3z²-r²	-36.460
x²-y²	2.439
xy	4.875
xz	0.000
yz	0.000

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

	x	y	z
x	35.153	11.097	0.000
y	11.097	30.675	0.000
z	0.000	0.000	7.639

<r²> (average value of r²) Å²

<r²>	1095.364
(<r²>)^1/2	33.096

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)