CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-572.652926
Energy at 298.15K	-572.664513
HF Energy	-572.652926
Nuclear repulsion energy	752.407566

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3225	0.00
2	A_g	3212	3212	0.00
3	A_g	3202	3202	0.00
4	A_g	3195	3195	0.00
5	A_g	3186	3186	0.00
6	A_g	1703	1703	0.00
7	A_g	1678	1678	0.00
8	A_g	1641	1641	0.00
9	A_g	1528	1528	0.00
10	A_g	1502	1502	0.00
11	A_g	1357	1357	0.00
12	A_g	1341	1341	0.00
13	A_g	1224	1224	0.00
14	A_g	1181	1181	0.00
15	A_g	1177	1177	0.00
16	A_g	1105	1105	0.00
17	A_g	1058	1058	0.00
18	A_g	1023	1023	0.00
19	A_g	952	952	0.00
20	A_g	685	685	0.00
21	A_g	625	625	0.00
22	A_g	309	309	0.00
23	A_g	229	229	0.00
24	A_u	1035	1035	0.75
25	A_u	1018	1018	0.07
26	A_u	975	975	9.55
27	A_u	877	877	0.09
28	A_u	811	811	72.08
29	A_u	713	713	91.41
30	A_u	565	565	17.77
31	A_u	420	420	0.01
32	A_u	313	313	0.55
33	A_u	69	69	1.46
34	A_u	32	32	0.01
35	B_g	1035	1035	0.00
36	B_g	1019	1019	0.00
37	B_g	970	970	0.00
38	B_g	879	879	0.00
39	B_g	791	791	0.00
40	B_g	708	708	0.00
41	B_g	495	495	0.00
42	B_g	423	423	0.00
43	B_g	263	263	0.00
44	B_g	102	102	0.00
45	B_u	3225	3225	7.00
46	B_u	3211	3211	22.12
47	B_u	3202	3202	15.52
48	B_u	3195	3195	5.55
49	B_u	3186	3186	1.00
50	B_u	1685	1685	0.59
51	B_u	1670	1670	4.49
52	B_u	1538	1538	20.46
53	B_u	1500	1500	15.24
54	B_u	1355	1355	8.48
55	B_u	1334	1334	2.58
56	B_u	1274	1274	15.29
57	B_u	1182	1182	4.72
58	B_u	1177	1177	18.31
59	B_u	1109	1109	15.22
60	B_u	1057	1057	14.67
61	B_u	1021	1021	3.91
62	B_u	848	848	0.60
63	B_u	632	632	0.52
64	B_u	548	548	3.47
65	B_u	533	533	22.61
66	B_u	85	85	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42208.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42208.2 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 M06-2X/6-311G**

A	B	C
0.09192	0.00981	0.00887

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.620
N2	0.008	-0.620
C3	1.279	1.232
C4	-1.279	-1.232
C5	1.281	2.623
C6	-1.281	-2.623
C7	2.485	0.525
C8	-2.485	-0.525
C9	2.485	3.318
C10	-2.485	-3.318
C11	3.681	1.223
C12	-3.681	-1.223
C13	3.685	2.618
C14	-3.685	-2.618
H15	0.327	3.138
H16	-0.327	-3.138
H17	2.459	-0.556
H18	-2.459	0.556
H19	2.485	4.401
H20	-2.485	-4.401
H21	4.619	0.680
H22	-4.619	-0.680
H23	4.626	3.156
H24	-4.626	-3.156

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		1.2401	1.4249	2.2462	2.3820	3.4843	2.4940	2.7287	3.6727	4.6519	3.7380	4.1100	4.1986	4.8997	2.5398	3.7712	2.7324	2.4518	4.5285	5.5986	4.6274	4.7915	5.2818	5.9650
N2	1.2401		2.2462	1.4249	3.4843	2.3820	2.7287	2.4940	4.6519	3.6727	4.1100	3.7380	4.8997	4.1986	3.7712	2.5398	2.4518	2.7324	5.5986	4.5285	4.7915	4.6274	5.9650	5.2818
C3	1.4249	2.2462		3.5516	1.3919	4.6276	1.3970	4.1536	2.4092	5.9044	2.4020	5.5347	2.7766	6.2820	2.1306	4.6552	2.1416	3.7985	3.3908	6.7744	3.3852	6.2009	3.8601	7.3564
C4	2.2462	1.4249	3.5516		4.6276	1.3919	4.1536	1.3970	5.9044	2.4092	5.5347	2.4020	6.2820	2.7766	4.6552	2.1306	3.7985	2.1416	6.7744	3.3908	6.2009	3.3852	7.3564	3.8601
C5	2.3820	3.4843	1.3919	4.6276		5.8387	2.4191	4.9082	1.3896	7.0338	2.7793	6.2782	2.4043	7.2202	1.0833	5.9812	3.3907	4.2728	2.1468	7.9699	3.8628	6.7622	3.3869	8.2634
C6	3.4843	2.3820	4.6276	1.3919	5.8387		4.9082	2.4191	7.0338	1.3896	6.2782	2.7793	7.2202	2.4043	5.9812	1.0833	4.2728	3.3907	7.9699	2.1468	6.7622	3.8628	8.2634	3.3869
C7	2.4940	2.7287	1.3970	4.1536	2.4191	4.9082		5.0788	2.7926	6.2816	1.3853	6.4089	2.4127	6.9241	3.3880	4.6176	1.0816	4.9433	3.8757	6.9971	2.1405	7.2055	3.3918	8.0064
C8	2.7287	2.4940	4.1536	1.3970	4.9082	2.4191	5.0788		6.2816	2.7926	6.4089	1.3853	6.9241	2.4127	4.6176	3.3880	4.9433	1.0816	6.9971	3.8757	7.2055	2.1405	8.0064	3.3918
C9	3.6727	4.6519	2.4092	5.9044	1.3896	7.0338	2.7926	6.2816		8.2897	2.4128	7.6573	1.3897	8.5612	2.1647	7.0411	3.8740	5.6622	1.0830	9.1798	3.3930	8.1517	2.1473	9.6155
C10	4.6519	3.6727	5.9044	2.4092	7.0338	1.3896	6.2816	2.7926	8.2897		7.6573	2.4128	8.5612	1.3897	7.0411	2.1647	5.6622	3.8740	9.1798	1.0830	8.1517	3.3930	9.6155	2.1473
C11	3.7380	4.1100	2.4020	5.5347	2.7793	6.2782	1.3853	6.4089	2.4128	7.6573		7.7583	1.3951	8.3076	3.8622	5.9230	2.1587	6.1761	3.3958	8.3455	1.0834	8.5161	2.1513	9.3903
C12	4.1100	3.7380	5.5347	2.4020	6.2782	2.7793	6.4089	1.3853	7.6573	2.4128	7.7583		8.3076	1.3951	5.9230	3.8622	6.1761	2.1587	8.3455	3.3958	8.5161	1.0834	9.3903	2.1513
C13	4.1986	4.8997	2.7766	6.2820	2.4043	7.2202	2.4127	6.9241	1.3897	8.5612	1.3951	8.3076		9.0407	3.3978	7.0161	3.4028	6.4804	2.1493	9.3450	2.1509	8.9355	1.0834	10.1194
C14	4.8997	4.1986	6.2820	2.7766	7.2202	2.4043	6.9241	2.4127	8.5612	1.3897	8.3076	1.3951	9.0407		7.0161	3.3978	6.4804	3.4028	9.3450	2.1493	8.9355	2.1509	10.1194	1.0834
H15	2.5398	3.7712	2.1306	4.6552	1.0833	5.9812	3.3880	4.6176	2.1647	7.0411	3.8622	5.9230	3.3978	7.0161		6.3093	4.2646	3.7980	2.5001	8.0458	4.9456	6.2488	4.2984	8.0086
H16	3.7712	2.5398	4.6552	2.1306	5.9812	1.0833	4.6176	3.3880	7.0411	2.1647	5.9230	3.8622	7.0161	3.3978	6.3093		3.7980	4.2646	8.0458	2.5001	6.2488	4.9456	8.0086	4.2984
H17	2.7324	2.4518	2.1416	3.7985	3.3907	4.2728	1.0816	4.9433	3.8740	5.6622	2.1587	6.1761	3.4028	6.4804	4.2646	3.7980		5.0415	4.9570	6.2625	2.4896	7.0791	4.2982	7.5461
H18	2.4518	2.7324	3.7985	2.1416	4.2728	3.3907	4.9433	1.0816	5.6622	3.8740	6.1761	2.1587	6.4804	3.4028	3.7980	4.2646	5.0415		6.2625	4.9570	7.0791	2.4896	7.5461	4.2982
H19	4.5285	5.5986	3.3908	6.7744	2.1468	7.9699	3.8757	6.9971	1.0830	9.1798	3.3958	8.3455	2.1493	9.3450	2.5001	8.0458	4.9570	6.2625		10.1077	4.2891	8.7344	2.4765	10.3759
H20	5.5986	4.5285	6.7744	3.3908	7.9699	2.1468	6.9971	3.8757	9.1798	1.0830	8.3455	3.3958	9.3450	2.1493	8.0458	2.5001	6.2625	4.9570	10.1077		8.7344	4.2891	10.3759	2.4765
H21	4.6274	4.7915	3.3852	6.2009	3.8628	6.7622	2.1405	7.2055	3.3930	8.1517	1.0834	8.5161	2.1509	8.9355	4.9456	6.2488	2.4896	7.0791	4.2891	8.7344		9.3384	2.4752	10.0093
H22	4.7915	4.6274	6.2009	3.3852	6.7622	3.8628	7.2055	2.1405	8.1517	3.3930	8.5161	1.0834	8.9355	2.1509	6.2488	4.9456	7.0791	2.4896	8.7344	4.2891	9.3384		10.0093	2.4752
H23	5.2818	5.9650	3.8601	7.3564	3.3869	8.2634	3.3918	8.0064	2.1473	9.6155	2.1513	9.3903	1.0834	10.1194	4.2984	8.0086	4.2982	7.5461	2.4765	10.3759	2.4752	10.0093		11.1991
H24	5.9650	5.2818	7.3564	3.8601	8.2634	3.3869	8.0064	3.3918	9.6155	2.1473	9.3903	2.1513	10.1194	1.0834	8.0086	4.2984	7.5461	4.2982	10.3759	2.4765	10.0093	2.4752	11.1991

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.707	N1	C3	C5	115.474
N1	C3	C7	124.207	N2	N1	C3	114.707
N2	C4	C6	115.474	N2	C4	C8	124.207
C3	C5	C9	120.037	C3	C5	H15	118.279
C3	C7	C11	119.384	C3	C7	H17	119.005
C4	C6	C10	120.037	C4	C6	H16	118.279
C4	C8	C12	119.384	C4	C8	H18	119.005
C5	C3	C7	120.319	C5	C9	C13	119.785
C5	C9	H19	120.000	C6	C4	C8	120.319
C6	C10	C14	119.785	C6	C10	H20	120.000
C7	C11	C13	120.393	C7	C11	H21	119.728
C8	C12	C14	120.393	C8	C12	H22	119.728
C9	C5	H15	121.684	C9	C13	C11	120.083
C9	C13	H23	119.998	C10	C6	H16	121.684
C10	C14	C12	120.083	C10	C14	H24	119.998
C11	C7	H17	121.612	C11	C13	H23	119.919
C12	C8	H18	121.612	C12	C14	H24	119.919
C13	C9	H19	120.215	C13	C11	H21	119.880
C14	C10	H20	120.215	C14	C12	H22	119.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.221
2	N	-0.221
3	C	0.022
4	C	0.022
5	C	-0.074
6	C	-0.074
7	C	-0.027
8	C	-0.027
9	C	-0.131
10	C	-0.131
11	C	-0.135
12	C	-0.135
13	C	-0.112
14	C	-0.112
15	H	0.137
16	H	0.137
17	H	0.146
18	H	0.146
19	H	0.131
20	H	0.131
21	H	0.132
22	H	0.132
23	H	0.131
24	H	0.131

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	-66.538	4.781	0.000
y	4.781	-68.891	0.000
z	0.000	0.000	-87.588

Traceless
	x	y	z
x	11.702	4.781	0.000
y	4.781	8.172	0.000
z	0.000	0.000	-19.874

Polar
3z²-r²	-39.748
x²-y²	2.353
xy	4.781
xz	0.000
yz	0.000

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

	x	y	z
x	31.844	8.962	0.000
y	8.962	28.674	0.000
z	0.000	0.000	8.628

<r²> (average value of r²) Å²

<r²>	1091.247
(<r²>)^1/2	33.034

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: M06-2X/6-311G**

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: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)