CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-569.164980
Energy at 298.15K	-569.177138
HF Energy	-569.164980
Nuclear repulsion energy	753.314804

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3389	3086	0.00
2	A_g	3366	3065	0.00
3	A_g	3356	3056	0.00
4	A_g	3343	3044	0.00
5	A_g	3331	3034	0.00
6	A_g	1869	1702	0.00
7	A_g	1781	1621	0.00
8	A_g	1768	1610	0.00
9	A_g	1631	1485	0.00
10	A_g	1593	1451	0.00
11	A_g	1442	1313	0.00
12	A_g	1345	1225	0.00
13	A_g	1297	1181	0.00
14	A_g	1261	1149	0.00
15	A_g	1216	1107	0.00
16	A_g	1162	1058	0.00
17	A_g	1110	1010	0.00
18	A_g	1079	983	0.00
19	A_g	1000	911	0.00
20	A_g	727	662	0.00
21	A_g	667	607	0.00
22	A_g	325	296	0.00
23	A_g	238	217	0.00
24	A_u	1094	996	0.00
25	A_u	1086	989	0.01
26	A_u	1039	946	9.58
27	A_u	936	853	0.09
28	A_u	857	780	97.25
29	A_u	753	686	89.23
30	A_u	608	554	19.70
31	A_u	454	413	0.03
32	A_u	338	308	0.55
33	A_u	70	64	1.33
34	A_u	22	20	0.01
35	B_g	1094	996	0.00
36	B_g	1086	989	0.00
37	B_g	1033	941	0.00
38	B_g	937	853	0.00
39	B_g	835	760	0.00
40	B_g	742	676	0.00
41	B_g	529	482	0.00
42	B_g	456	416	0.00
43	B_g	276	252	0.00
44	B_g	100	91	0.00
45	B_u	3389	3086	5.56
46	B_u	3366	3065	28.67
47	B_u	3355	3055	48.37
48	B_u	3343	3044	21.52
49	B_u	3331	3033	1.21
50	B_u	1788	1628	5.34
51	B_u	1769	1611	3.64
52	B_u	1638	1492	31.27
53	B_u	1588	1446	13.68
54	B_u	1435	1306	2.43
55	B_u	1356	1235	1.95
56	B_u	1327	1209	12.76
57	B_u	1260	1148	9.80
58	B_u	1210	1102	20.86
59	B_u	1165	1061	4.34
60	B_u	1110	1011	8.58
61	B_u	1078	982	0.76
62	B_u	888	808	1.41
63	B_u	673	612	0.65
64	B_u	581	529	3.33
65	B_u	562	512	25.90
66	B_u	90	82	1.81

Unscaled Zero Point Vibrational Energy (zpe) 44470.6 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 40494.9 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 HF/aug-cc-pVDZ

A	B	C
0.09254	0.00980	0.00886

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.609
N2	-0.003	-0.609
C3	1.287	1.224
C4	-1.287	-1.224
C5	1.285	2.611
C6	-1.285	-2.611
C7	2.495	0.525
C8	-2.495	-0.525
C9	2.486	3.312
C10	-2.486	-3.312
C11	3.687	1.227
C12	-3.687	-1.227
C13	3.687	2.621
C14	-3.687	-2.621
H15	0.339	3.131
H16	-0.339	-3.131
H17	2.491	-0.553
H18	-2.491	0.553
H19	2.479	4.392
H20	-2.479	-4.392
H21	4.624	0.689
H22	-4.624	-0.689
H23	4.623	3.160
H24	-4.623	-3.160

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		1.2184	1.4241	2.2412	2.3774	3.4682	2.4940	2.7432	3.6701	4.6439	3.7360	4.1216	4.1979	4.9039	2.5442	3.7559	2.7466	2.4948	4.5213	5.5831	4.6224	4.8058	5.2782	5.9674
N2	1.2184		2.2412	1.4241	3.4682	2.3774	2.7432	2.4940	4.6439	3.6701	4.1216	3.7360	4.9039	4.1979	3.7559	2.5442	2.4948	2.7466	5.5831	4.5213	4.8058	4.6224	5.9674	5.2782
C3	1.4241	2.2412		3.5521	1.3875	4.6175	1.3955	4.1671	2.4076	5.8996	2.3998	5.5455	2.7770	6.2869	2.1303	4.6484	2.1457	3.8380	3.3851	6.7617	3.3794	6.2135	3.8574	7.3590
C4	2.2412	1.4241	3.5521		4.6175	1.3875	4.1671	1.3955	5.8996	2.4076	5.5455	2.3998	6.2869	2.7770	4.6484	2.1303	3.8380	2.1457	6.7617	3.3851	6.2135	3.3794	7.3590	3.8574
C5	2.3774	3.4682	1.3875	4.6175		5.8203	2.4120	4.9116	1.3902	7.0213	2.7723	6.2813	2.4022	7.2177	1.0796	5.9674	3.3858	4.3012	2.1442	7.9505	3.8528	6.7686	3.3831	8.2595
C6	3.4682	2.3774	4.6175	1.3875	5.8203		4.9116	2.4120	7.0213	1.3902	6.2813	2.7723	7.2177	2.4022	5.9674	1.0796	4.3012	3.3858	7.9505	2.1442	6.7686	3.8528	8.2595	3.3831
C7	2.4940	2.7432	1.3955	4.1671	2.4120	4.9116		5.0997	2.7870	6.2872	1.3835	6.4259	2.4113	6.9367	3.3827	4.6258	1.0772	4.9868	3.8672	6.9942	2.1354	7.2224	3.3876	8.0159
C8	2.7432	2.4940	4.1671	1.3955	4.9116	2.4120	5.0997		6.2872	2.7870	6.4259	1.3835	6.9367	2.4113	4.6258	3.3827	4.9868	1.0772	6.9942	3.8672	7.2224	2.1354	8.0159	3.3876
C9	3.6701	4.6439	2.4076	5.8996	1.3902	7.0213	2.7870	6.2872		8.2817	2.4060	7.6620	1.3859	8.5616	2.1544	7.0348	3.8642	5.6909	1.0802	9.1650	3.3838	8.1586	2.1428	9.6140
C10	4.6439	3.6701	5.8996	2.4076	7.0213	1.3902	6.2872	2.7870	8.2817		7.6620	2.4060	8.5616	1.3859	7.0348	2.1544	5.6909	3.8642	9.1650	1.0802	8.1586	3.3838	9.6140	2.1428
C11	3.7360	4.1216	2.3998	5.5455	2.7723	6.2813	1.3835	6.4259	2.4060	7.6620		7.7721	1.3937	8.3180	3.8518	5.9333	2.1440	6.2154	3.3875	8.3426	1.0804	8.5296	2.1481	9.3976
C12	4.1216	3.7360	5.5455	2.3998	6.2813	2.7723	6.4259	1.3835	7.6620	2.4060	7.7721		8.3180	1.3937	5.9333	3.8518	6.2154	2.1440	8.3426	3.3875	8.5296	1.0804	9.3976	2.1481
C13	4.1979	4.9039	2.7770	6.2869	2.4022	7.2177	2.4113	6.9367	1.3859	8.5616	1.3937	8.3180		9.0475	3.3869	7.0210	3.3911	6.5157	2.1437	9.3383	2.1468	8.9464	1.0805	10.1236
C14	4.9039	4.1979	6.2869	2.7770	7.2177	2.4022	6.9367	2.4113	8.5616	1.3859	8.3180	1.3937	9.0475		7.0210	3.3869	6.5157	3.3911	9.3383	2.1437	8.9464	2.1468	10.1236	1.0805
H15	2.5442	3.7559	2.1303	4.6484	1.0796	5.9674	3.3827	4.6258	2.1544	7.0348	3.8518	5.9333	3.3869	7.0210		6.2988	4.2664	3.8289	2.4840	8.0335	4.9322	6.2634	4.2844	8.0130
H16	3.7559	2.5442	4.6484	2.1303	5.9674	1.0796	4.6258	3.3827	7.0348	2.1544	5.9333	3.8518	7.0210	3.3869	6.2988		3.8289	4.2664	8.0335	2.4840	6.2634	4.9322	8.0130	4.2844
H17	2.7466	2.4948	2.1457	3.8380	3.3858	4.3012	1.0772	4.9868	3.8642	5.6909	2.1440	6.2154	3.3911	6.5157	4.2664	3.8289		5.1040	4.9443	6.2809	2.4680	7.1171	4.2814	7.5777
H18	2.4948	2.7466	3.8380	2.1457	4.3012	3.3858	4.9868	1.0772	5.6909	3.8642	6.2154	2.1440	6.5157	3.3911	3.8289	4.2664	5.1040		6.2809	4.9443	7.1171	2.4680	7.5777	4.2814
H19	4.5213	5.5831	3.3851	6.7617	2.1442	7.9505	3.8672	6.9942	1.0802	9.1650	3.3875	8.3426	2.1437	9.3383	2.4840	8.0335	4.9443	6.2809		10.0867	4.2790	8.7338	2.4724	10.3675
H20	5.5831	4.5213	6.7617	3.3851	7.9505	2.1442	6.9942	3.8672	9.1650	1.0802	8.3426	3.3875	9.3383	2.1437	8.0335	2.4840	6.2809	4.9443	10.0867		8.7338	4.2790	10.3675	2.4724
H21	4.6224	4.8058	3.3794	6.2135	3.8528	6.7686	2.1354	7.2224	3.3838	8.1586	1.0804	8.5296	2.1468	8.9464	4.9322	6.2634	2.4680	7.1171	4.2790	8.7338		9.3509	2.4712	10.0170
H22	4.8058	4.6224	6.2135	3.3794	6.7686	3.8528	7.2224	2.1354	8.1586	3.3838	8.5296	1.0804	8.9464	2.1468	6.2634	4.9322	7.1171	2.4680	8.7338	4.2790	9.3509		10.0170	2.4712
H23	5.2782	5.9674	3.8574	7.3590	3.3831	8.2595	3.3876	8.0159	2.1428	9.6140	2.1481	9.3976	1.0805	10.1236	4.2844	8.0130	4.2814	7.5777	2.4724	10.3675	2.4712	10.0170		11.2006
H24	5.9674	5.2782	7.3590	3.8574	8.2595	3.3831	8.0159	3.3876	9.6140	2.1428	9.3976	2.1481	10.1236	1.0805	8.0130	4.2844	7.5777	4.2814	10.3675	2.4724	10.0170	2.4712	11.2006

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.807	N1	C3	C5	115.460
N1	C3	C7	124.391	N2	N1	C3	115.807
N2	C4	C6	115.460	N2	C4	C8	124.391
C3	C5	C9	120.166	C3	C5	H15	118.894
C3	C7	C11	119.437	C3	C7	H17	119.850
C4	C6	C10	120.166	C4	C6	H16	118.894
C4	C8	C12	119.437	C4	C8	H18	119.850
C5	C3	C7	120.149	C5	C9	C13	119.835
C5	C9	H19	119.916	C6	C4	C8	120.149
C6	C10	C14	119.835	C6	C10	H20	119.916
C7	C11	C13	120.509	C7	C11	H21	119.642
C8	C12	C14	120.509	C8	C12	H22	119.642
C9	C5	H15	120.941	C9	C13	C11	119.903
C9	C13	H23	120.130	C10	C6	H16	120.941
C10	C14	C12	119.903	C10	C14	H24	120.130
C11	C7	H17	120.712	C11	C13	H23	119.967
C12	C8	H18	120.712	C12	C14	H24	119.967
C13	C9	H19	120.248	C13	C11	H21	119.849
C14	C10	H20	120.248	C14	C12	H22	119.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.645
2	N	-0.645
3	C	0.790
4	C	0.790
5	C	0.088
6	C	0.088
7	C	0.287
8	C	0.287
9	C	0.684
10	C	0.684
11	C	0.698
12	C	0.698
13	C	0.559
14	C	0.559
15	H	-0.550
16	H	-0.550
17	H	-0.557
18	H	-0.557
19	H	-0.437
20	H	-0.437
21	H	-0.457
22	H	-0.457
23	H	-0.460
24	H	-0.460

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	-68.504	3.928	0.000
y	3.928	-70.337	0.000
z	0.000	0.000	-89.724

Traceless
	x	y	z
x	11.526	3.928	0.000
y	3.928	8.777	0.000
z	0.000	0.000	-20.303

Polar
3z²-r²	-40.605
x²-y²	1.833
xy	3.928
xz	0.000
yz	0.000

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

	x	y	z
x	31.772	7.947	0.000
y	7.947	29.334	0.000
z	0.000	0.000	12.952

<r²> (average value of r²) Å²

<r²>	1093.007
(<r²>)^1/2	33.061

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)