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	-572.639248
Energy at 298.15K	-572.650790
HF Energy	-572.639248
Nuclear repulsion energy	752.303696

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	3233	3233	0.00
2	A_g	3217	3217	0.00
3	A_g	3208	3208	0.00
4	A_g	3201	3201	0.00
5	A_g	3192	3192	0.00
6	A_g	1705	1705	0.00
7	A_g	1681	1681	0.00
8	A_g	1643	1643	0.00
9	A_g	1535	1535	0.00
10	A_g	1509	1509	0.00
11	A_g	1359	1359	0.00
12	A_g	1350	1350	0.00
13	A_g	1227	1227	0.00
14	A_g	1187	1187	0.00
15	A_g	1183	1183	0.00
16	A_g	1109	1109	0.00
17	A_g	1060	1060	0.00
18	A_g	1025	1025	0.00
19	A_g	953	953	0.00
20	A_g	686	686	0.00
21	A_g	626	626	0.00
22	A_g	309	309	0.00
23	A_g	230	230	0.00
24	A_u	1030	1030	1.30
25	A_u	1010	1010	0.14
26	A_u	969	969	10.08
27	A_u	874	874	0.10
28	A_u	809	809	73.93
29	A_u	711	711	96.87
30	A_u	565	565	19.34
31	A_u	420	420	0.01
32	A_u	313	313	0.45
33	A_u	69	69	1.52
34	A_u	31	31	0.01
35	B_g	1030	1030	0.00
36	B_g	1010	1010	0.00
37	B_g	965	965	0.00
38	B_g	875	875	0.00
39	B_g	789	789	0.00
40	B_g	706	706	0.00
41	B_g	494	494	0.00
42	B_g	423	423	0.00
43	B_g	264	264	0.00
44	B_g	104	104	0.00
45	B_u	3233	3233	6.65
46	B_u	3217	3217	31.08
47	B_u	3208	3208	23.16
48	B_u	3201	3201	8.79
49	B_u	3192	3192	0.99
50	B_u	1689	1689	0.57
51	B_u	1673	1673	4.46
52	B_u	1545	1545	20.04
53	B_u	1507	1507	14.70
54	B_u	1358	1358	7.56
55	B_u	1341	1341	3.61
56	B_u	1277	1277	15.39
57	B_u	1188	1188	8.47
58	B_u	1183	1183	15.47
59	B_u	1114	1114	14.47
60	B_u	1060	1060	14.33
61	B_u	1023	1023	3.87
62	B_u	849	849	0.62
63	B_u	633	633	0.49
64	B_u	549	549	3.88
65	B_u	533	533	22.68
66	B_u	85	85	1.76

Unscaled Zero Point Vibrational Energy (zpe) 42272.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42272.7 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	0.00886

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	1.231
C4	-1.279	-1.231
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	3.682	1.223
C12	-3.682	-1.223
C13	3.686	2.618
C14	-3.686	-2.618
H15	0.328	3.139
H16	-0.328	-3.139
H17	2.461	-0.556
H18	-2.461	0.556
H19	2.485	4.402
H20	-2.485	-4.402
H21	4.621	0.680
H22	-4.621	-0.680
H23	4.627	3.157
H24	-4.627	-3.157

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		1.2402	1.4245	2.2459	2.3820	3.4844	2.4944	2.7295	3.6730	4.6524	3.7387	4.1110	4.1994	4.9007	2.5409	3.7724	2.7344	2.4541	4.5292	5.5997	4.6286	4.7929	5.2833	5.9668
N2	1.2402		2.2459	1.4245	3.4844	2.3820	2.7295	2.4944	4.6524	3.6730	4.1110	3.7387	4.9007	4.1994	3.7724	2.5409	2.4541	2.7344	5.5997	4.5292	4.7929	4.6286	5.9668	5.2833
C3	1.4245	2.2459		3.5508	1.3921	4.6273	1.3971	4.1540	2.4101	5.9044	2.4029	5.5352	2.7778	6.2825	2.1317	4.6560	2.1427	3.8004	3.3922	6.7749	3.3865	6.2019	3.8620	7.3577
C4	2.2459	1.4245	3.5508		4.6273	1.3921	4.1540	1.3971	5.9044	2.4101	5.5352	2.4029	6.2825	2.7778	4.6560	2.1317	3.8004	2.1427	6.7749	3.3922	6.2019	3.3865	7.3577	3.8620
C5	2.3820	3.4844	1.3921	4.6273		5.8388	2.4185	4.9092	1.3897	7.0343	2.7792	6.2794	2.4045	7.2213	1.0839	5.9824	3.3912	4.2750	2.1476	7.9709	3.8633	6.7637	3.3878	8.2653
C6	3.4844	2.3820	4.6273	1.3921	5.8388		4.9092	2.4185	7.0343	1.3897	6.2794	2.7792	7.2213	2.4045	5.9824	1.0839	4.2750	3.3912	7.9709	2.1476	6.7637	3.8633	8.2653	3.3878
C7	2.4944	2.7295	1.3971	4.1540	2.4185	4.9092		5.0800	2.7924	6.2827	1.3856	6.4103	2.4129	6.9256	3.3886	4.6195	1.0821	4.9460	3.8762	6.9986	2.1412	7.2074	3.3928	8.0087
C8	2.7295	2.4944	4.1540	1.3971	4.9092	2.4185	5.0800		6.2827	2.7924	6.4103	1.3856	6.9256	2.4129	4.6195	3.3886	4.9460	1.0821	6.9986	3.8762	7.2074	2.1412	8.0087	3.3928
C9	3.6730	4.6524	2.4101	5.9044	1.3897	7.0343	2.7924	6.2827		8.2906	2.4127	7.6586	1.3899	8.5626	2.1644	7.0428	3.8743	5.6645	1.0837	9.1812	3.3937	8.1533	2.1480	9.6177
C10	4.6524	3.6730	5.9044	2.4101	7.0343	1.3897	6.2827	2.7924	8.2906		7.6586	2.4127	8.5626	1.3899	7.0428	2.1644	5.6645	3.8743	9.1812	1.0837	8.1533	3.3937	9.6177	2.1480
C11	3.7387	4.1110	2.4029	5.5352	2.7792	6.2794	1.3856	6.4103	2.4127	7.6586		7.7600	1.3952	8.3093	3.8627	5.9251	2.1583	6.1790	3.3964	8.3471	1.0841	8.5183	2.1520	9.3927
C12	4.1110	3.7387	5.5352	2.4029	6.2794	2.7792	6.4103	1.3856	7.6586	2.4127	7.7600		8.3093	1.3952	5.9251	3.8627	6.1790	2.1583	8.3471	3.3964	8.5183	1.0841	9.3927	2.1520
C13	4.1994	4.9007	2.7778	6.2825	2.4045	7.2213	2.4129	6.9256	1.3899	8.5626	1.3952	8.3093		9.0424	3.3980	7.0182	3.4028	6.4833	2.1499	9.3468	2.1515	8.9376	1.0841	10.1219
C14	4.9007	4.1994	6.2825	2.7778	7.2213	2.4045	6.9256	2.4129	8.5626	1.3899	8.3093	1.3952	9.0424		7.0182	3.3980	6.4833	3.4028	9.3468	2.1499	8.9376	2.1515	10.1219	1.0841
H15	2.5409	3.7724	2.1317	4.6560	1.0839	5.9824	3.3886	4.6195	2.1644	7.0428	3.8627	5.9251	3.3980	7.0182		6.3117	4.2665	3.8008	2.4997	8.0481	4.9468	6.2510	4.2990	8.0115
H16	3.7724	2.5409	4.6560	2.1317	5.9824	1.0839	4.6195	3.3886	7.0428	2.1644	5.9251	3.8627	7.0182	3.3980	6.3117		3.8008	4.2665	8.0481	2.4997	6.2510	4.9468	8.0115	4.2990
H17	2.7344	2.4541	2.1427	3.8004	3.3912	4.2750	1.0821	4.9460	3.8743	5.6645	2.1583	6.1790	3.4028	6.4833	4.2665	3.8008		5.0458	4.9581	6.2649	2.4889	7.0826	4.2987	7.5497
H18	2.4541	2.7344	3.8004	2.1427	4.2750	3.3912	4.9460	1.0821	5.6645	3.8743	6.1790	2.1583	6.4833	3.4028	3.8008	4.2665	5.0458		6.2649	4.9581	7.0826	2.4889	7.5497	4.2987
H19	4.5292	5.5997	3.3922	6.7749	2.1476	7.9709	3.8762	6.9986	1.0837	9.1812	3.3964	8.3471	2.1499	9.3468	2.4997	8.0481	4.9581	6.2649		10.1095	4.2904	8.7362	2.4772	10.3784
H20	5.5997	4.5292	6.7749	3.3922	7.9709	2.1476	6.9986	3.8762	9.1812	1.0837	8.3471	3.3964	9.3468	2.1499	8.0481	2.4997	6.2649	4.9581	10.1095		8.7362	4.2904	10.3784	2.4772
H21	4.6286	4.7929	3.3865	6.2019	3.8633	6.7637	2.1412	7.2074	3.3937	8.1533	1.0841	8.5183	2.1515	8.9376	4.9468	6.2510	2.4889	7.0826	4.2904	8.7362		9.3410	2.4763	10.0121
H22	4.7929	4.6286	6.2019	3.3865	6.7637	3.8633	7.2074	2.1412	8.1533	3.3937	8.5183	1.0841	8.9376	2.1515	6.2510	4.9468	7.0826	2.4889	8.7362	4.2904	9.3410		10.0121	2.4763
H23	5.2833	5.9668	3.8620	7.3577	3.3878	8.2653	3.3928	8.0087	2.1480	9.6177	2.1520	9.3927	1.0841	10.1219	4.2990	8.0115	4.2987	7.5497	2.4772	10.3784	2.4763	10.0121		11.2023
H24	5.9668	5.2833	7.3577	3.8620	8.2653	3.3878	8.0087	3.3928	9.6177	2.1480	9.3927	2.1520	10.1219	1.0841	8.0115	4.2990	7.5497	4.2987	10.3784	2.4772	10.0121	2.4763	11.2023

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.702	N1	C3	C5	115.489
N1	C3	C7	124.264	N2	N1	C3	114.702
N2	C4	C6	115.489	N2	C4	C8	124.264
C3	C5	C9	120.083	C3	C5	H15	118.314
C3	C7	C11	119.431	C3	C7	H17	119.050
C4	C6	C10	120.083	C4	C6	H16	118.314
C4	C8	C12	119.431	C4	C8	H18	119.050
C5	C3	C7	120.247	C5	C9	C13	119.783
C5	C9	H19	120.007	C6	C4	C8	120.247
C6	C10	C14	119.783	C6	C10	H20	120.007
C7	C11	C13	120.388	C7	C11	H21	119.728
C8	C12	C14	120.388	C8	C12	H22	119.728
C9	C5	H15	121.603	C9	C13	C11	120.068
C9	C13	H23	119.999	C10	C6	H16	121.603
C10	C14	C12	120.068	C10	C14	H24	119.999
C11	C7	H17	121.519	C11	C13	H23	119.932
C12	C8	H18	121.519	C12	C14	H24	119.932
C13	C9	H19	120.210	C13	C11	H21	119.884
C14	C10	H20	120.210	C14	C12	H22	119.884

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.226
2	N	-0.226
3	C	0.091
4	C	0.091
5	C	-0.203
6	C	-0.203
7	C	-0.162
8	C	-0.162
9	C	-0.226
10	C	-0.226
11	C	-0.227
12	C	-0.227
13	C	-0.209
14	C	-0.209
15	H	0.236
16	H	0.236
17	H	0.247
18	H	0.247
19	H	0.227
20	H	0.227
21	H	0.227
22	H	0.227
23	H	0.226
24	H	0.226

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	-66.260	4.865	0.000
y	4.865	-68.692	0.000
z	0.000	0.000	-87.959

Traceless
	x	y	z
x	12.066	4.865	0.000
y	4.865	8.417	0.000
z	0.000	0.000	-20.483

Polar
3z²-r²	-40.965
x²-y²	2.433
xy	4.865
xz	0.000
yz	0.000

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

	x	y	z
x	31.768	8.976	0.000
y	8.976	28.583	0.000
z	0.000	0.000	8.424

<r²> (average value of r²) Å²

<r²>	1091.586
(<r²>)^1/2	33.039

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)