CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-572.525547
Energy at 298.15K	-572.537046
HF Energy	-572.525547
Nuclear repulsion energy	751.662470

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3079	0.00
2	A_g	3226	3066	0.00
3	A_g	3217	3057	0.00
4	A_g	3209	3050	0.00
5	A_g	3199	3041	0.00
6	A_g	1715	1630	0.00
7	A_g	1693	1609	0.00
8	A_g	1654	1572	0.00
9	A_g	1536	1460	0.00
10	A_g	1511	1436	0.00
11	A_g	1375	1307	0.00
12	A_g	1341	1274	0.00
13	A_g	1229	1168	0.00
14	A_g	1182	1123	0.00
15	A_g	1179	1120	0.00
16	A_g	1107	1052	0.00
17	A_g	1062	1009	0.00
18	A_g	1023	972	0.00
19	A_g	954	907	0.00
20	A_g	684	650	0.00
21	A_g	623	592	0.00
22	A_g	309	293	0.00
23	A_g	229	217	0.00
24	A_u	1026	976	0.53
25	A_u	1008	958	0.07
26	A_u	967	919	8.73
27	A_u	875	831	0.01
28	A_u	807	767	62.33
29	A_u	711	675	65.01
30	A_u	565	537	11.14
31	A_u	420	399	0.02
32	A_u	313	298	0.69
33	A_u	68	64	1.22
34	A_u	29	28	0.02
35	B_g	1026	975	0.00
36	B_g	1008	958	0.00
37	B_g	962	914	0.00
38	B_g	876	832	0.00
39	B_g	785	747	0.00
40	B_g	705	670	0.00
41	B_g	493	468	0.00
42	B_g	423	402	0.00
43	B_g	266	252	0.00
44	B_g	105	99	0.00
45	B_u	3240	3079	6.94
46	B_u	3225	3065	27.64
47	B_u	3217	3057	24.16
48	B_u	3209	3050	12.38
49	B_u	3199	3040	1.26
50	B_u	1699	1615	0.57
51	B_u	1684	1601	4.61
52	B_u	1547	1470	17.55
53	B_u	1509	1434	14.37
54	B_u	1372	1304	8.92
55	B_u	1334	1267	1.74
56	B_u	1281	1217	18.44
57	B_u	1182	1123	4.38
58	B_u	1178	1120	20.49
59	B_u	1111	1056	11.68
60	B_u	1061	1009	10.63
61	B_u	1021	970	4.14
62	B_u	849	807	0.47
63	B_u	630	599	0.61
64	B_u	547	520	2.62
65	B_u	534	507	22.86
66	B_u	82	78	1.69

Unscaled Zero Point Vibrational Energy (zpe) 42318.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 40219.9 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/6-31G**

A	B	C
0.09162	0.00981	0.00886

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.623
N2	0.010	-0.623
C3	1.279	1.232
C4	-1.279	-1.232
C5	1.280	2.626
C6	-1.280	-2.626
C7	2.485	0.524
C8	-2.485	-0.524
C9	2.485	3.320
C10	-2.485	-3.320
C11	3.683	1.222
C12	-3.683	-1.222
C13	3.687	2.619
C14	-3.687	-2.619
H15	0.325	3.141
H16	-0.325	-3.141
H17	2.458	-0.560
H18	-2.458	0.560
H19	2.486	4.405
H20	-2.486	-4.405
H21	4.623	0.679
H22	-4.623	-0.679
H23	4.629	3.158
H24	-4.629	-3.158

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		1.2456	1.4250	2.2470	2.3821	3.4878	2.4967	2.7279	3.6744	4.6557	3.7413	4.1108	4.2014	4.9024	2.5400	3.7764	2.7361	2.4488	4.5316	5.6046	4.6330	4.7934	5.2865	5.9693
N2	1.2456		2.2470	1.4250	3.4878	2.3821	2.7279	2.4967	4.6557	3.6744	4.1108	3.7413	4.9024	4.2014	3.7764	2.5400	2.4488	2.7361	5.6046	4.5316	4.7934	4.6330	5.9693	5.2865
C3	1.4250	2.2470		3.5508	1.3939	4.6287	1.3989	4.1528	2.4120	5.9065	2.4047	5.5355	2.7795	6.2839	2.1339	4.6570	2.1447	3.7963	3.3954	6.7784	3.3897	6.2032	3.8649	7.3601
C4	2.2470	1.4250	3.5508		4.6287	1.3939	4.1528	1.3989	5.9065	2.4120	5.5355	2.4047	6.2839	2.7795	4.6570	2.1339	3.7963	2.1447	6.7784	3.3954	6.2032	3.3897	7.3601	3.8649
C5	2.3821	3.4878	1.3939	4.6287		5.8419	2.4230	4.9083	1.3911	7.0377	2.7831	6.2800	2.4073	7.2234	1.0852	5.9852	3.3962	4.2705	2.1498	7.9758	3.8684	6.7650	3.3916	8.2683
C6	3.4878	2.3821	4.6287	1.3939	5.8419		4.9083	2.4230	7.0377	1.3911	6.2800	2.7831	7.2234	2.4073	5.9852	1.0852	4.2705	3.3962	7.9758	2.1498	6.7650	3.8684	8.2683	3.3916
C7	2.4967	2.7279	1.3989	4.1528	2.4230	4.9083		5.0792	2.7968	6.2831	1.3871	6.4106	2.4159	6.9262	3.3935	4.6173	1.0837	4.9429	3.8817	7.0002	2.1436	7.2090	3.3966	8.0104
C8	2.7279	2.4967	4.1528	1.3989	4.9083	2.4230	5.0792		6.2831	2.7968	6.4106	1.3871	6.9262	2.4159	4.6173	3.3935	4.9429	1.0837	7.0002	3.8817	7.2090	2.1436	8.0104	3.3966
C9	3.6744	4.6557	2.4120	5.9065	1.3911	7.0377	2.7968	6.2831		8.2946	2.4160	7.6605	1.3916	8.5658	2.1679	7.0454	3.8802	5.6614	1.0850	9.1867	3.3979	8.1560	2.1506	9.6219
C10	4.6557	3.6744	5.9065	2.4120	7.0377	1.3911	6.2831	2.7968	8.2946		7.6605	2.4160	8.5658	1.3916	7.0454	2.1679	5.6614	3.8802	9.1867	1.0850	8.1560	3.3979	9.6219	2.1506
C11	3.7413	4.1108	2.4047	5.5355	2.7831	6.2800	1.3871	6.4106	2.4160	7.6605		7.7615	1.3968	8.3114	3.8678	5.9243	2.1628	6.1766	3.4007	8.3503	1.0854	8.5210	2.1542	9.3960
C12	4.1108	3.7413	5.5355	2.4047	6.2800	2.7831	6.4106	1.3871	7.6605	2.4160	7.7615		8.3114	1.3968	5.9243	3.8678	6.1766	2.1628	8.3503	3.4007	8.5210	1.0854	9.3960	2.1542
C13	4.2014	4.9024	2.7795	6.2839	2.4073	7.2234	2.4159	6.9262	1.3916	8.5658	1.3968	8.3114		9.0454	3.4027	7.0191	3.4084	6.4807	2.1525	9.3514	2.1539	8.9407	1.0853	10.1260
C14	4.9024	4.2014	6.2839	2.7795	7.2234	2.4073	6.9262	2.4159	8.5658	1.3916	8.3114	1.3968	9.0454		7.0191	3.4027	6.4807	3.4084	9.3514	2.1525	8.9407	2.1539	10.1260	1.0853
H15	2.5400	3.7764	2.1339	4.6570	1.0852	5.9852	3.3935	4.6173	2.1679	7.0454	3.8678	5.9243	3.4027	7.0191		6.3146	4.2712	3.7950	2.5041	8.0522	4.9532	6.2505	4.3049	8.0131
H16	3.7764	2.5400	4.6570	2.1339	5.9852	1.0852	4.6173	3.3935	7.0454	2.1679	5.9243	3.8678	7.0191	3.4027	6.3146		3.7950	4.2712	8.0522	2.5041	6.2505	4.9532	8.0131	4.3049
H17	2.7361	2.4488	2.1447	3.7963	3.3962	4.2705	1.0837	4.9429	3.8802	5.6614	2.1628	6.1766	3.4084	6.4807	4.2712	3.7950		5.0413	4.9652	6.2631	2.4946	7.0817	4.3053	7.5483
H18	2.4488	2.7361	3.7963	2.1447	4.2705	3.3962	4.9429	1.0837	5.6614	3.8802	6.1766	2.1628	6.4807	3.4084	3.7950	4.2712	5.0413		6.2631	4.9652	7.0817	2.4946	7.5483	4.3053
H19	4.5316	5.6046	3.3954	6.7784	2.1498	7.9758	3.8817	7.0002	1.0850	9.1867	3.4007	8.3503	2.1525	9.3514	2.5041	8.0522	4.9652	6.2631		10.1165	4.2955	8.7400	2.4804	10.3839
H20	5.6046	4.5316	6.7784	3.3954	7.9758	2.1498	7.0002	3.8817	9.1867	1.0850	8.3503	3.4007	9.3514	2.1525	8.0522	2.5041	6.2631	4.9652	10.1165		8.7400	4.2955	10.3839	2.4804
H21	4.6330	4.7934	3.3897	6.2032	3.8684	6.7650	2.1436	7.2090	3.3979	8.1560	1.0854	8.5210	2.1539	8.9407	4.9532	6.2505	2.4946	7.0817	4.2955	8.7400		9.3451	2.4783	10.0164
H22	4.7934	4.6330	6.2032	3.3897	6.7650	3.8684	7.2090	2.1436	8.1560	3.3979	8.5210	1.0854	8.9407	2.1539	6.2505	4.9532	7.0817	2.4946	8.7400	4.2955	9.3451		10.0164	2.4783
H23	5.2865	5.9693	3.8649	7.3601	3.3916	8.2683	3.3966	8.0104	2.1506	9.6219	2.1542	9.3960	1.0853	10.1260	4.3049	8.0131	4.3053	7.5483	2.4804	10.3839	2.4783	10.0164		11.2076
H24	5.9693	5.2865	7.3601	3.8649	8.2683	3.3916	8.0104	3.3966	9.6219	2.1506	9.3960	2.1542	10.1260	1.0853	8.0131	4.3049	7.5483	4.3053	10.3839	2.4804	10.0164	2.4783	11.2076

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.411	N1	C3	C5	115.354
N1	C3	C7	124.284	N2	N1	C3	114.411
N2	C4	C6	115.354	N2	C4	C8	124.284
C3	C5	C9	120.012	C3	C5	H15	118.277
C3	C7	C11	119.337	C3	C7	H17	118.970
C4	C6	C10	120.012	C4	C6	H16	118.277
C4	C8	C12	119.337	C4	C8	H18	118.970
C5	C3	C7	120.362	C5	C9	C13	119.784
C5	C9	H19	120.000	C6	C4	C8	120.362
C6	C10	C14	119.784	C6	C10	H20	120.000
C7	C11	C13	120.409	C7	C11	H21	119.724
C8	C12	C14	120.409	C8	C12	H22	119.724
C9	C5	H15	121.711	C9	C13	C11	120.097
C9	C13	H23	120.003	C10	C6	H16	121.711
C10	C14	C12	120.097	C10	C14	H24	120.003
C11	C7	H17	121.693	C11	C13	H23	119.900
C12	C8	H18	121.693	C12	C14	H24	119.900
C13	C9	H19	120.217	C13	C11	H21	119.866
C14	C10	H20	120.217	C14	C12	H22	119.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.292
2	N	-0.292
3	C	0.197
4	C	0.197
5	C	-0.104
6	C	-0.104
7	C	-0.079
8	C	-0.079
9	C	-0.132
10	C	-0.132
11	C	-0.142
12	C	-0.142
13	C	-0.109
14	C	-0.109
15	H	0.133
16	H	0.133
17	H	0.147
18	H	0.147
19	H	0.127
20	H	0.127
21	H	0.127
22	H	0.127
23	H	0.126
24	H	0.126

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	-65.912	4.675	0.000
y	4.675	-68.168	0.000
z	0.000	0.000	-85.642

Traceless
	x	y	z
x	10.993	4.675	0.000
y	4.675	7.609	0.000
z	0.000	0.000	-18.602

Polar
3z²-r²	-37.203
x²-y²	2.256
xy	4.675
xz	0.000
yz	0.000

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

	x	y	z
x	31.192	8.933	0.000
y	8.933	28.055	0.000
z	0.000	0.000	6.773

<r²> (average value of r²) Å²

<r²>	1091.644
(<r²>)^1/2	33.040

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: M06-2X/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)