CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-567.224419
Energy at 298.15K	-567.235782
HF Energy	-565.895037
Nuclear repulsion energy	742.277115

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3071	0.00
2	A_g	3189	3050	0.00
3	A_g	3177	3039	0.00
4	A_g	3166	3028	0.00
5	A_g	3154	3017	0.00
6	A_g	1621	1551	0.00
7	A_g	1610	1540	0.00
8	A_g	1533	1466	0.00
9	A_g	1510	1445	0.00
10	A_g	1399	1338	0.00
11	A_g	1356	1297	0.00
12	A_g	1272	1217	0.00
13	A_g	1231	1177	0.00
14	A_g	1191	1139	0.00
15	A_g	1148	1098	0.00
16	A_g	1105	1057	0.00
17	A_g	1054	1008	0.00
18	A_g	1022	978	0.00
19	A_g	910	871	0.00
20	A_g	700	670	0.00
21	A_g	650	622	0.00
22	A_g	300	287	0.00
23	A_g	222	212	0.00
24	A_u	971	929	2.17
25	A_u	945	904	0.02
26	A_u	930	890	15.15
27	A_u	860	823	0.00
28	A_u	782	748	109.45
29	A_u	693	663	65.41
30	A_u	553	529	15.69
31	A_u	421	403	0.01
32	A_u	310	297	0.47
33	A_u	63	60	1.24
34	A_u	33	31	0.02
35	B_g	972	929	0.00
36	B_g	945	904	0.00
37	B_g	926	886	0.00
38	B_g	861	824	0.00
39	B_g	764	731	0.00
40	B_g	683	653	0.00
41	B_g	490	468	0.00
42	B_g	424	405	0.00
43	B_g	257	246	0.00
44	B_g	117	112	0.00
45	B_u	3211	3071	3.51
46	B_u	3189	3050	21.01
47	B_u	3177	3039	36.92
48	B_u	3165	3028	17.62
49	B_u	3155	3017	0.38
50	B_u	1620	1550	5.99
51	B_u	1607	1538	6.42
52	B_u	1535	1469	34.84
53	B_u	1503	1438	12.08
54	B_u	1377	1317	5.45
55	B_u	1270	1215	4.21
56	B_u	1237	1184	2.79
57	B_u	1203	1150	7.59
58	B_u	1170	1120	15.11
59	B_u	1108	1060	8.08
60	B_u	1052	1006	22.07
61	B_u	1025	980	0.43
62	B_u	817	781	0.01
63	B_u	655	626	0.11
64	B_u	560	535	0.71
65	B_u	527	504	13.10
66	B_u	84	80	1.33

Unscaled Zero Point Vibrational Energy (zpe) 41488.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 39683.7 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 CCD/3-21G*

A	B	C
0.08999	0.00952	0.00861

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.022	0.645
N2	0.022	-0.645
C3	1.295	1.273
C4	-1.295	-1.273
C5	1.295	2.676
C6	-1.295	-2.676
C7	2.510	0.560
C8	-2.510	-0.560
C9	2.512	3.378
C10	-2.512	-3.378
C11	3.722	1.262
C12	-3.722	-1.262
C13	3.727	2.672
C14	-3.727	-2.672
H15	0.339	3.196
H16	-0.339	-3.196
H17	2.479	-0.526
H18	-2.479	0.526
H19	2.511	4.467
H20	-2.511	-4.467
H21	4.664	0.715
H22	-4.664	-0.715
H23	4.673	3.213
H24	-4.673	-3.213

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		1.2907	1.4595	2.3022	2.4207	3.5565	2.5333	2.7644	3.7271	4.7312	3.7946	4.1627	4.2622	4.9731	2.5764	3.8540	2.7613	2.4597	4.5853	5.6857	4.6866	4.8372	5.3512	6.0427
N2	1.2907		2.3022	1.4595	3.5565	2.4207	2.7644	2.5333	4.7312	3.7271	4.1627	3.7946	4.9731	4.2622	3.8540	2.5764	2.4597	2.7613	5.6857	4.5853	4.8372	4.6866	6.0427	5.3512
C3	1.4595	2.3022		3.6325	1.4028	4.7229	1.4081	4.2239	2.4313	6.0108	2.4267	5.6216	2.8056	6.3868	2.1476	4.7585	2.1532	3.8475	3.4175	6.8875	3.4146	6.2823	3.8949	7.4662
C4	2.3022	1.4595	3.6325		4.7229	1.4028	4.2239	1.4081	6.0108	2.4313	5.6216	2.4267	6.3868	2.8056	4.7585	2.1476	3.8475	2.1532	6.8875	3.4175	6.2823	3.4146	7.4662	3.8949
C5	2.4207	3.5565	1.4028	4.7229		5.9457	2.4393	4.9952	1.4049	7.1516	2.8085	6.3782	2.4319	7.3366	1.0885	6.0950	3.4133	4.3437	2.1648	8.0937	3.8979	6.8565	3.4198	8.3843
C6	3.5565	2.4207	4.7229	1.4028	5.9457		4.9952	2.4393	7.1516	1.4049	6.3782	2.8085	7.3366	2.4319	6.0950	1.0885	4.3437	3.4133	8.0937	2.1648	6.8565	3.8979	8.3843	3.4198
C7	2.5333	2.7644	1.4081	4.2239	2.4393	4.9952		5.1432	2.8175	6.3821	1.4008	6.4929	2.4375	7.0249	3.4144	4.7144	1.0865	4.9888	3.9066	7.1052	2.1598	7.2864	3.4228	8.1134
C8	2.7644	2.5333	4.2239	1.4081	4.9952	2.4393	5.1432		6.3821	2.8175	6.4929	1.4008	7.0249	2.4375	4.7144	3.4144	4.9888	1.0865	7.1052	3.9066	7.2864	2.1598	8.1134	3.4228
C9	3.7271	4.7312	2.4313	6.0108	1.4049	7.1516	2.8175	6.3821		8.4194	2.4372	7.7716	1.4051	8.6910	2.1808	7.1655	3.9037	5.7486	1.0891	9.3154	3.4236	8.2615	2.1666	9.7501
C10	4.7312	3.7271	6.0108	2.4313	7.1516	1.4049	6.3821	2.8175	8.4194		7.7716	2.4372	8.6910	1.4051	7.1655	2.1808	5.7486	3.9037	9.3154	1.0891	8.2615	3.4236	9.7501	2.1666
C11	3.7946	4.1627	2.4267	5.6216	2.8085	6.3782	1.4008	6.4929	2.4372	7.7716		7.8605	1.4100	8.4244	3.8967	6.0306	2.1776	6.2445	3.4259	8.4662	1.0894	8.6161	2.1703	9.5132
C12	4.1627	3.7946	5.6216	2.4267	6.3782	2.8085	6.4929	1.4008	7.7716	2.4372	7.8605		8.4244	1.4100	6.0306	3.8967	6.2445	2.1776	8.4662	3.4259	8.6161	1.0894	9.5132	2.1703
C13	4.2622	4.9731	2.8056	6.3868	2.4319	7.3366	2.4375	7.0249	1.4051	8.6910	1.4100	8.4244		9.1722	3.4284	7.1392	3.4328	6.5668	2.1680	9.4807	2.1698	9.0491	1.0893	10.2564
C14	4.9731	4.2622	6.3868	2.8056	7.3366	2.4319	7.0249	2.4375	8.6910	1.4051	8.4244	1.4100	9.1722		7.1392	3.4284	6.5668	3.4328	9.4807	2.1680	9.0491	2.1698	10.2564	1.0893
H15	2.5764	3.8540	2.1476	4.7585	1.0885	6.0950	3.4144	4.7144	2.1808	7.1655	3.8967	6.0306	3.4284	7.1392		6.4277	4.2929	3.8821	2.5166	8.1758	4.9861	6.3504	4.3336	8.1360
H16	3.8540	2.5764	4.7585	2.1476	6.0950	1.0885	4.7144	3.4144	7.1655	2.1808	6.0306	3.8967	7.1392	3.4284	6.4277		3.8821	4.2929	8.1758	2.5166	6.3504	4.9861	8.1360	4.3336
H17	2.7613	2.4597	2.1532	3.8475	3.4133	4.3437	1.0865	4.9888	3.9037	5.7486	2.1776	6.2445	3.4328	6.5668	4.2929	3.8821		5.0680	4.9927	6.3588	2.5129	7.1455	4.3350	7.6398
H18	2.4597	2.7613	3.8475	2.1532	4.3437	3.4133	4.9888	1.0865	5.7486	3.9037	6.2445	2.1776	6.5668	3.4328	3.8821	4.2929	5.0680		6.3588	4.9927	7.1455	2.5129	7.6398	4.3350
H19	4.5853	5.6857	3.4175	6.8875	2.1648	8.0937	3.9066	7.1052	1.0891	9.3154	3.4259	8.4662	2.1680	9.4807	2.5166	8.1758	4.9927	6.3588		10.2488	4.3257	8.8508	2.4987	10.5163
H20	5.6857	4.5853	6.8875	3.4175	8.0937	2.1648	7.1052	3.9066	9.3154	1.0891	8.4662	3.4259	9.4807	2.1680	8.1758	2.5166	6.3588	4.9927	10.2488		8.8508	4.3257	10.5163	2.4987
H21	4.6866	4.8372	3.4146	6.2823	3.8979	6.8565	2.1598	7.2864	3.4236	8.2615	1.0894	8.6161	2.1698	9.0491	4.9861	6.3504	2.5129	7.1455	4.3257	8.8508		9.4372	2.4982	10.1294
H22	4.8372	4.6866	6.2823	3.4146	6.8565	3.8979	7.2864	2.1598	8.2615	3.4236	8.6161	1.0894	9.0491	2.1698	6.3504	4.9861	7.1455	2.5129	8.8508	4.3257	9.4372		10.1294	2.4982
H23	5.3512	6.0427	3.8949	7.4662	3.4198	8.3843	3.4228	8.1134	2.1666	9.7501	2.1703	9.5132	1.0893	10.2564	4.3336	8.1360	4.3350	7.6398	2.4987	10.5163	2.4982	10.1294		11.3416
H24	6.0427	5.3512	7.4662	3.8949	8.3843	3.4198	8.1134	3.4228	9.7501	2.1666	9.5132	2.1703	10.2564	1.0893	8.1360	4.3336	7.6398	4.3350	10.5163	2.4987	10.1294	2.4982	11.3416

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.535	N1	C3	C5	115.486
N1	C3	C7	124.103	N2	N1	C3	113.535
N2	C4	C6	115.486	N2	C4	C8	124.103
C3	C5	C9	119.976	C3	C5	H15	118.546
C3	C7	C11	119.526	C3	C7	H17	118.773
C4	C6	C10	119.976	C4	C6	H16	118.546
C4	C8	C12	119.526	C4	C8	H18	118.773
C5	C3	C7	120.410	C5	C9	C13	119.869
C5	C9	H19	119.923	C6	C4	C8	120.410
C6	C10	C14	119.869	C6	C10	H20	119.923
C7	C11	C13	120.276	C7	C11	H21	119.783
C8	C12	C14	120.276	C8	C12	H22	119.783
C9	C5	H15	121.478	C9	C13	C11	119.943
C9	C13	H23	120.063	C10	C6	H16	121.478
C10	C14	C12	119.943	C10	C14	H24	120.063
C11	C7	H17	121.701	C11	C13	H23	119.994
C12	C8	H18	121.701	C12	C14	H24	119.994
C13	C9	H19	120.208	C13	C11	H21	119.941
C14	C10	H20	120.208	C14	C12	H22	119.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CCD/3-21G*

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)