CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-93.432355
Energy at 298.15K	-93.443957
HF Energy	-93.432355
Nuclear repulsion energy	368.314681

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3123	0.00
2	A_g	3189	3107	0.00
3	A_g	3174	3093	0.00
4	A_g	3160	3079	0.00
5	A_g	3146	3066	0.00
6	A_g	1621	1580	0.00
7	A_g	1608	1567	0.00
8	A_g	1500	1462	0.00
9	A_g	1480	1443	0.00
10	A_g	1435	1399	0.00
11	A_g	1356	1322	0.00
12	A_g	1341	1307	0.00
13	A_g	1202	1172	0.00
14	A_g	1188	1158	0.00
15	A_g	1154	1125	0.00
16	A_g	1089	1061	0.00
17	A_g	1029	1003	0.00
18	A_g	1003	977	0.00
19	A_g	911	887	0.00
20	A_g	676	659	0.00
21	A_g	623	607	0.00
22	A_g	300	293	0.00
23	A_g	216	211	0.00
24	A_u	1043	1016	3.01
25	A_u	1024	998	0.02
26	A_u	986	961	10.52
27	A_u	890	868	0.14
28	A_u	821	800	93.73
29	A_u	713	695	90.26
30	A_u	564	550	12.58
31	A_u	424	413	0.00
32	A_u	311	303	0.73
33	A_u	64	63	1.73
34	A_u	33	32	0.06
35	B_g	1041	1015	0.00
36	B_g	1025	999	0.00
37	B_g	982	957	0.00
38	B_g	891	869	0.00
39	B_g	805	784	0.00
40	B_g	704	686	0.00
41	B_g	503	491	0.00
42	B_g	427	416	0.00
43	B_g	272	265	0.00
44	B_g	126	123	0.00
45	B_u	3205	3123	17.20
46	B_u	3188	3107	57.22
47	B_u	3174	3093	98.29
48	B_u	3160	3079	41.59
49	B_u	3146	3066	2.03
50	B_u	1622	1581	4.42
51	B_u	1604	1563	5.04
52	B_u	1505	1467	14.42
53	B_u	1469	1431	15.69
54	B_u	1354	1319	10.41
55	B_u	1336	1302	1.84
56	B_u	1240	1208	22.55
57	B_u	1188	1158	0.34
58	B_u	1180	1150	42.71
59	B_u	1093	1065	15.43
60	B_u	1028	1002	17.41
61	B_u	1004	978	0.82
62	B_u	820	799	0.43
63	B_u	628	612	0.49
64	B_u	541	528	7.30
65	B_u	519	505	28.24
66	B_u	84	81	2.13

Unscaled Zero Point Vibrational Energy (zpe) 41671.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 40608.5 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 B3LYP/CEP-121G

A	B	C
0.08885	0.00944	0.00853

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.000	0.648
N2	0.000	-0.648
C3	1.305	1.263
C4	-1.305	-1.263
C5	1.303	2.680
C6	-1.303	-2.680
C7	2.534	0.547
C8	-2.534	-0.547
C9	2.524	3.388
C10	-2.524	-3.388
C11	3.748	1.260
C12	-3.748	-1.260
C13	3.748	2.679
C14	-3.748	-2.679
H15	0.346	3.195
H16	-0.346	-3.195
H17	2.514	-0.537
H18	-2.514	0.537
H19	2.521	4.475
H20	-2.521	-4.475
H21	4.692	0.718
H22	-4.692	-0.718
H23	4.691	3.222
H24	-4.691	-3.222

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		1.2954	1.4426	2.3133	2.4138	3.5733	2.5361	2.8014	3.7255	4.7596	3.7983	4.2058	4.2638	5.0119	2.5708	3.8583	2.7792	2.5160	4.5830	5.7094	4.6925	4.8863	5.3515	6.0814
N2	1.2954		2.3133	1.4426	3.5733	2.4138	2.8014	2.5361	4.7596	3.7255	4.2058	3.7983	5.0119	4.2638	3.8583	2.5708	2.5160	2.7792	5.7094	4.5830	4.8863	4.6925	6.0814	5.3515
C3	1.4426	2.3133		3.6313	1.4172	4.7266	1.4222	4.2439	2.4500	6.0237	2.4437	5.6479	2.8247	6.4089	2.1573	4.7534	2.1683	3.8867	3.4350	6.8961	3.4305	6.3151	3.9127	7.4878
C4	2.3133	1.4426	3.6313		4.7266	1.4172	4.2439	1.4222	6.0237	2.4500	5.6479	2.4437	6.4089	2.8247	4.7534	2.1573	3.8867	2.1683	6.8961	3.4350	6.3151	3.4305	7.4878	3.9127
C5	2.4138	3.5733	1.4172	4.7266		5.9592	2.4626	5.0132	1.4117	7.1734	2.8281	6.4059	2.4459	7.3644	1.0867	6.1018	3.4377	4.3765	2.1696	8.1124	3.9161	6.8903	3.4320	8.4119
C6	3.5733	2.4138	4.7266	1.4172	5.9592		5.0132	2.4626	7.1734	1.4117	6.4059	2.8281	7.3644	2.4459	6.1018	1.0867	4.3765	3.4377	8.1124	2.1696	6.8903	3.9161	8.4119	3.4320
C7	2.5361	2.8014	1.4222	4.2439	2.4626	5.0132		5.1847	2.8405	6.4083	1.4083	6.5372	2.4539	7.0625	3.4350	4.7220	1.0848	5.0477	3.9281	7.1255	2.1646	7.3356	3.4366	8.1494
C8	2.8014	2.5361	4.2439	1.4222	5.0132	2.4626	5.1847		6.4083	2.8405	6.5372	1.4083	7.0625	2.4539	4.7220	3.4350	5.0477	1.0848	7.1255	3.9281	7.3356	2.1646	8.1494	3.4366
C9	3.7255	4.7596	2.4500	6.0237	1.4117	7.1734	2.8405	6.4083		8.4491	2.4547	7.8067	1.4145	8.7266	2.1867	7.1811	3.9251	5.7881	1.0875	9.3420	3.4390	8.3020	2.1737	9.7853
C10	4.7596	3.7255	6.0237	2.4500	7.1734	1.4117	6.4083	2.8405	8.4491		7.8067	2.4547	8.7266	1.4145	7.1811	2.1867	5.7881	3.9251	9.3420	1.0875	8.3020	3.4390	9.7853	2.1737
C11	3.7983	4.2058	2.4437	5.6479	2.8281	6.4059	1.4083	6.5372	2.4547	7.8067		7.9091	1.4193	8.4689	3.9144	6.0507	2.1807	6.3037	3.4416	8.4968	1.0880	8.6689	2.1769	9.5562
C12	4.2058	3.7983	5.6479	2.4437	6.4059	2.8281	6.5372	1.4083	7.8067	2.4547	7.9091		8.4689	1.4193	6.0507	3.9144	6.3037	2.1807	8.4968	3.4416	8.6689	1.0880	9.5562	2.1769
C13	4.2638	5.0119	2.8247	6.4089	2.4459	7.3644	2.4539	7.0625	1.4145	8.7266	1.4193	8.4689		9.2152	3.4415	7.1605	3.4456	6.6184	2.1754	9.5126	2.1765	9.0983	1.0880	10.2985
C14	5.0119	4.2638	6.4089	2.8247	7.3644	2.4459	7.0625	2.4539	8.7266	1.4145	8.4689	1.4193	9.2152		7.1605	3.4415	6.6184	3.4456	9.5126	2.1754	9.0983	2.1765	10.2985	1.0880
H15	2.5708	3.8583	2.1573	4.7534	1.0867	6.1018	3.4350	4.7220	2.1867	7.1811	3.9144	6.0507	3.4415	7.1605		6.4275	4.3164	3.9038	2.5236	8.1884	5.0024	6.3787	4.3457	8.1580
H16	3.8583	2.5708	4.7534	2.1573	6.1018	1.0867	4.7220	3.4350	7.1811	2.1867	6.0507	3.9144	7.1605	3.4415	6.4275		3.9038	4.3164	8.1884	2.5236	6.3787	5.0024	8.1580	4.3457
H17	2.7792	2.5160	2.1683	3.8867	3.4377	4.3765	1.0848	5.0477	3.9251	5.7881	2.1807	6.3037	3.4456	6.6184	4.3164	3.9038		5.1411	5.0126	6.3915	2.5139	7.2077	4.3447	7.6890
H18	2.5160	2.7792	3.8867	2.1683	4.3765	3.4377	5.0477	1.0848	5.7881	3.9251	6.3037	2.1807	6.6184	3.4456	3.9038	4.3164	5.1411		6.3915	5.0126	7.2077	2.5139	7.6890	4.3447
H19	4.5830	5.7094	3.4350	6.8961	2.1696	8.1124	3.9281	7.1255	1.0875	9.3420	3.4416	8.4968	2.1754	9.5126	2.5236	8.1884	5.0126	6.3915		10.2725	4.3395	8.8875	2.5065	10.5481
H20	5.7094	4.5830	6.8961	3.4350	8.1124	2.1696	7.1255	3.9281	9.3420	1.0875	8.4968	3.4416	9.5126	2.1754	8.1884	2.5236	6.3915	5.0126	10.2725		8.8875	4.3395	10.5481	2.5065
H21	4.6925	4.8863	3.4305	6.3151	3.9161	6.8903	2.1646	7.3356	3.4390	8.3020	1.0880	8.6689	2.1765	9.0983	5.0024	6.3787	2.5139	7.2077	4.3395	8.8875		9.4927	2.5042	10.1768
H22	4.8863	4.6925	6.3151	3.4305	6.8903	3.9161	7.3356	2.1646	8.3020	3.4390	8.6689	1.0880	9.0983	2.1765	6.3787	5.0024	7.2077	2.5139	8.8875	4.3395	9.4927		10.1768	2.5042
H23	5.3515	6.0814	3.9127	7.4878	3.4320	8.4119	3.4366	8.1494	2.1737	9.7853	2.1769	9.5562	1.0880	10.2985	4.3457	8.1580	4.3447	7.6890	2.5065	10.5481	2.5042	10.1768		11.3827
H24	6.0814	5.3515	7.4878	3.9127	8.4119	3.4320	8.1494	3.4366	9.7853	2.1737	9.5562	2.1769	10.2985	1.0880	8.1580	4.3457	7.6890	4.3447	10.5481	2.5065	10.1768	2.5042	11.3827

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.214	N1	C3	C5	115.140
N1	C3	C7	124.569	N2	N1	C3	115.214
N2	C4	C6	115.140	N2	C4	C8	124.569
C3	C5	C9	120.002	C3	C5	H15	118.394
C3	C7	C11	119.385	C3	C7	H17	119.133
C4	C6	C10	120.002	C4	C6	H16	118.394
C4	C8	C12	119.385	C4	C8	H18	119.133
C5	C3	C7	120.291	C5	C9	C13	119.861
C5	C9	H19	119.914	C6	C4	C8	120.291
C6	C10	C14	119.861	C6	C10	H20	119.914
C7	C11	C13	120.414	C7	C11	H21	119.698
C8	C12	C14	120.414	C8	C12	H22	119.698
C9	C5	H15	121.604	C9	C13	C11	120.047
C9	C13	H23	120.029	C10	C6	H16	121.604
C10	C14	C12	120.047	C10	C14	H24	120.029
C11	C7	H17	121.481	C11	C13	H23	119.925
C12	C8	H18	121.481	C12	C14	H24	119.925
C13	C9	H19	120.226	C13	C11	H21	119.888
C14	C10	H20	120.226	C14	C12	H22	119.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	0.114
2	N	0.114
3	C	-0.161
4	C	-0.161
5	C	-0.196
6	C	-0.196
7	C	-0.192
8	C	-0.192
9	C	-0.092
10	C	-0.092
11	C	-0.076
12	C	-0.076
13	C	-0.189
14	C	-0.189
15	H	0.157
16	H	0.157
17	H	0.167
18	H	0.167
19	H	0.158
20	H	0.158
21	H	0.157
22	H	0.157
23	H	0.154
24	H	0.154

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	-66.087	5.868	0.000
y	5.868	-69.190	0.000
z	0.000	0.000	-87.867

Traceless
	x	y	z
x	12.442	5.868	0.000
y	5.868	7.787	0.000
z	0.000	0.000	-20.228

Polar
3z²-r²	-40.456
x²-y²	3.103
xy	5.868
xz	0.000
yz	0.000

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

	x	y	z
x	36.340	11.670	0.000
y	11.670	32.150	0.000
z	0.000	0.000	9.169

<r²> (average value of r²) Å²

<r²>	836.008
(<r²>)^1/2	28.914

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)