CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-572.736202
Energy at 298.15K	-572.747321
HF Energy	-572.736202
Nuclear repulsion energy	746.088074

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3124	0.00
2	A_g	3118	3108	0.00
3	A_g	3108	3099	0.00
4	A_g	3097	3088	0.00
5	A_g	3087	3078	0.00
6	A_g	1576	1572	0.00
7	A_g	1561	1556	0.00
8	A_g	1475	1470	0.00
9	A_g	1456	1452	0.00
10	A_g	1394	1389	0.00
11	A_g	1320	1316	0.00
12	A_g	1307	1303	0.00
13	A_g	1173	1170	0.00
14	A_g	1158	1154	0.00
15	A_g	1111	1108	0.00
16	A_g	1068	1065	0.00
17	A_g	1012	1009	0.00
18	A_g	991	988	0.00
19	A_g	905	903	0.00
20	A_g	668	666	0.00
21	A_g	613	611	0.00
22	A_g	299	298	0.00
23	A_g	217	216	0.00
24	A_u	980	977	0.50
25	A_u	963	960	0.00
26	A_u	928	925	6.99
27	A_u	834	831	0.09
28	A_u	779	776	50.52
29	A_u	686	684	72.68
30	A_u	542	541	12.15
31	A_u	405	404	0.00
32	A_u	296	295	0.64
33	A_u	60	60	1.34
34	A_u	19	19	0.06
35	B_g	980	977	0.00
36	B_g	964	961	0.00
37	B_g	923	920	0.00
38	B_g	835	833	0.00
39	B_g	759	757	0.00
40	B_g	681	679	0.00
41	B_g	475	473	0.00
42	B_g	409	408	0.00
43	B_g	239	238	0.00
44	B_g	97	96	0.00
45	B_u	3133	3124	11.53
46	B_u	3117	3108	45.35
47	B_u	3108	3099	48.56
48	B_u	3097	3088	24.91
49	B_u	3087	3078	5.43
50	B_u	1573	1569	5.83
51	B_u	1557	1553	3.90
52	B_u	1471	1467	9.34
53	B_u	1445	1440	10.79
54	B_u	1320	1316	5.98
55	B_u	1302	1298	3.04
56	B_u	1204	1200	10.69
57	B_u	1158	1154	0.38
58	B_u	1143	1140	39.02
59	B_u	1073	1070	12.53
60	B_u	1011	1008	13.22
61	B_u	992	989	2.16
62	B_u	810	808	0.46
63	B_u	618	616	0.45
64	B_u	535	534	7.40
65	B_u	514	512	23.63
66	B_u	84	84	1.91

Unscaled Zero Point Vibrational Energy (zpe) 40525.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 40403.4 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/cc-pVTZ

A	B	C
0.09063	0.00963	0.00870

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.001	0.635
N2	-0.001	-0.635
C3	1.293	1.237
C4	-1.293	-1.237
C5	1.303	2.644
C6	-1.303	-2.644
C7	2.514	0.530
C8	-2.514	-0.530
C9	2.514	3.341
C10	-2.514	-3.341
C11	3.717	1.231
C12	-3.717	-1.231
C13	3.724	2.637
C14	-3.724	-2.637
H15	0.349	3.167
H16	-0.349	-3.167
H17	2.492	-0.555
H18	-2.492	0.555
H19	2.515	4.429
H20	-2.515	-4.429
H21	4.660	0.687
H22	-4.660	-0.687
H23	4.669	3.176
H24	-4.669	-3.176

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		1.2694	1.4252	2.2759	2.3942	3.5290	2.5148	2.7719	3.6927	4.7044	3.7635	4.1606	4.2263	4.9574	2.5561	3.8179	2.7607	2.4950	4.5513	5.6544	4.6586	4.8447	5.3143	6.0274
N2	1.2694		2.2759	1.4252	3.5290	2.3942	2.7719	2.5148	4.7044	3.6927	4.1606	3.7635	4.9574	4.2263	3.8179	2.5561	2.4950	2.7607	5.6544	4.5513	4.8447	4.6586	6.0274	5.3143
C3	1.4252	2.2759		3.5791	1.4071	4.6696	1.4112	4.1971	2.4321	5.9541	2.4245	5.5854	2.8046	6.3381	2.1482	4.7005	2.1572	3.8461	3.4175	6.8269	3.4116	6.2557	3.8928	7.4173
C4	2.2759	1.4252	3.5791		4.6696	1.4071	4.1971	1.4112	5.9541	2.4321	5.5854	2.4245	6.3381	2.8046	4.7005	2.1482	3.8461	2.1572	6.8269	3.4175	6.2557	3.4116	7.4173	3.8928
C5	2.3942	3.5290	1.4071	4.6696		5.8958	2.4367	4.9643	1.3972	7.0986	2.7977	6.3421	2.4209	7.2905	1.0877	6.0417	3.4139	4.3320	2.1573	8.0378	3.8862	6.8297	3.4078	8.3386
C6	3.5290	2.3942	4.6696	1.4071	5.8958		4.9643	2.4367	7.0986	1.3972	6.3421	2.7977	7.2905	2.4209	6.0417	1.0877	4.3320	3.4139	8.0378	2.1573	6.8297	3.8862	8.3386	3.4078
C7	2.5148	2.7719	1.4112	4.1971	2.4367	4.9643		5.1385	2.8107	6.3453	1.3928	6.4754	2.4290	6.9953	3.4120	4.6760	1.0858	5.0064	3.8987	7.0627	2.1514	7.2761	3.4121	8.0824
C8	2.7719	2.5148	4.1971	1.4112	4.9643	2.4367	5.1385		6.3453	2.8107	6.4754	1.3928	6.9953	2.4290	4.6760	3.4120	5.0064	1.0858	7.0627	3.8987	7.2761	2.1514	8.0824	3.4121
C9	3.6927	4.7044	2.4321	5.9541	1.3972	7.0986	2.8107	6.3453		8.3620	2.4284	7.7287	1.3997	8.6391	2.1721	7.1097	3.8963	5.7290	1.0880	9.2551	3.4131	8.2268	2.1612	9.6982
C10	4.7044	3.6927	5.9541	2.4321	7.0986	1.3972	6.3453	2.8107	8.3620		7.7287	2.4284	8.6391	1.3997	7.1097	2.1721	5.7290	3.8963	9.2551	1.0880	8.2268	3.4131	9.6982	2.1612
C11	3.7635	4.1606	2.4245	5.5854	2.7977	6.3421	1.3928	6.4754	2.4284	7.7287		7.8319	1.4051	8.3861	3.8850	5.9900	2.1665	6.2463	3.4159	8.4191	1.0886	8.5937	2.1645	9.4736
C12	4.1606	3.7635	5.5854	2.4245	6.3421	2.7977	6.4754	1.3928	7.7287	2.4284	7.8319		8.3861	1.4051	5.9900	3.8850	6.2463	2.1665	8.4191	3.4159	8.5937	1.0886	9.4736	2.1645
C13	4.2263	4.9574	2.8046	6.3381	2.4209	7.2905	2.4290	6.9953	1.3997	8.6391	1.4051	8.3861		9.1249	3.4162	7.0899	3.4212	6.5550	2.1616	9.4255	2.1630	9.0178	1.0882	10.2085
C14	4.9574	4.2263	6.3381	2.8046	7.2905	2.4209	6.9953	2.4290	8.6391	1.3997	8.3861	1.4051	9.1249		7.0899	3.4162	6.5550	3.4212	9.4255	2.1616	9.0178	2.1630	10.2085	1.0882
H15	2.5561	3.8179	2.1482	4.7005	1.0877	6.0417	3.4120	4.6760	2.1721	7.1097	3.8850	5.9900	3.4162	7.0899		6.3726	4.2957	3.8591	2.5069	8.1179	4.9736	6.3195	4.3200	8.0874
H16	3.8179	2.5561	4.7005	2.1482	6.0417	1.0877	4.6760	3.4120	7.1097	2.1721	5.9900	3.8850	7.0899	3.4162	6.3726		3.8591	4.2957	8.1179	2.5069	6.3195	4.9736	8.0874	4.3200
H17	2.7607	2.4950	2.1572	3.8461	3.4139	4.3320	1.0858	5.0064	3.8963	5.7290	2.1665	6.2463	3.4212	6.5550	4.2957	3.8591		5.1070	4.9843	6.3307	2.4980	7.1532	4.3195	7.6255
H18	2.4950	2.7607	3.8461	2.1572	4.3320	3.4139	5.0064	1.0858	5.7290	3.8963	6.2463	2.1665	6.5550	3.4212	3.8591	4.2957	5.1070		6.3307	4.9843	7.1532	2.4980	7.6255	4.3195
H19	4.5513	5.6544	3.4175	6.8269	2.1573	8.0378	3.8987	7.0627	1.0880	9.2551	3.4159	8.4191	2.1616	9.4255	2.5069	8.1179	4.9843	6.3307		10.1863	4.3132	8.8116	2.4918	10.4612
H20	5.6544	4.5513	6.8269	3.4175	8.0378	2.1573	7.0627	3.8987	9.2551	1.0880	8.4191	3.4159	9.4255	2.1616	8.1179	2.5069	6.3307	4.9843	10.1863		8.8116	4.3132	10.4612	2.4918
H21	4.6586	4.8447	3.4116	6.2557	3.8862	6.8297	2.1514	7.2761	3.4131	8.2268	1.0886	8.5937	2.1630	9.0178	4.9736	6.3195	2.4980	7.1532	4.3132	8.8116		9.4200	2.4890	10.0964
H22	4.8447	4.6586	6.2557	3.4116	6.8297	3.8862	7.2761	2.1514	8.2268	3.4131	8.5937	1.0886	9.0178	2.1630	6.3195	4.9736	7.1532	2.4980	8.8116	4.3132	9.4200		10.0964	2.4890
H23	5.3143	6.0274	3.8928	7.4173	3.4078	8.3386	3.4121	8.0824	2.1612	9.6982	2.1645	9.4736	1.0882	10.2085	4.3200	8.0874	4.3195	7.6255	2.4918	10.4612	2.4890	10.0964		11.2929
H24	6.0274	5.3143	7.4173	3.8928	8.3386	3.4078	8.0824	3.4121	9.6982	2.1612	9.4736	2.1645	10.2085	1.0882	8.0874	4.3200	7.6255	4.3195	10.4612	2.4918	10.0964	2.4890	11.2929

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.141	N1	C3	C5	115.419
N1	C3	C7	124.902	N2	N1	C3	115.141
N2	C4	C6	115.419	N2	C4	C8	124.902
C3	C5	C9	120.294	C3	C5	H15	118.320
C3	C7	C11	119.683	C3	C7	H17	118.941
C4	C6	C10	120.294	C4	C6	H16	118.320
C4	C8	C12	119.683	C4	C8	H18	118.941
C5	C3	C7	119.680	C5	C9	C13	119.898
C5	C9	H19	119.954	C6	C4	C8	119.680
C6	C10	C14	119.898	C6	C10	H20	119.954
C7	C11	C13	120.491	C7	C11	H21	119.727
C8	C12	C14	120.491	C8	C12	H22	119.727
C9	C5	H15	121.386	C9	C13	C11	119.954
C9	C13	H23	120.097	C10	C6	H16	121.386
C10	C14	C12	119.954	C10	C14	H24	120.097
C11	C7	H17	121.376	C11	C13	H23	119.948
C12	C8	H18	121.376	C12	C14	H24	119.948
C13	C9	H19	120.149	C13	C11	H21	119.781
C14	C10	H20	120.149	C14	C12	H22	119.781

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.099
2	N	-0.099
3	C	0.098
4	C	0.098
5	C	-0.083
6	C	-0.083
7	C	-0.112
8	C	-0.112
9	C	-0.087
10	C	-0.087
11	C	-0.080
12	C	-0.080
13	C	-0.081
14	C	-0.081
15	H	0.086
16	H	0.086
17	H	0.084
18	H	0.084
19	H	0.091
20	H	0.091
21	H	0.092
22	H	0.092
23	H	0.091
24	H	0.091

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	-68.217	5.151	0.000
y	5.151	-70.928	0.000
z	0.000	0.000	-86.654

Traceless
	x	y	z
x	10.574	5.151	0.000
y	5.151	6.507	0.000
z	0.000	0.000	-17.081

Polar
3z²-r²	-34.162
x²-y²	2.711
xy	5.151
xz	0.000
yz	0.000

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

	x	y	z
x	39.360	12.926	0.000
y	12.926	33.547	0.000
z	0.000	0.000	10.276

<r²> (average value of r²) Å²

<r²>	1111.508
(<r²>)^1/2	33.339

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)