CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-566.857369
Energy at 298.15K	-566.869479
HF Energy	-565.906078
Nuclear repulsion energy	750.546388

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3352	3119	0.00
2	A_g	3333	3102	0.00
3	A_g	3320	3090	0.00
4	A_g	3308	3079	0.00
5	A_g	3296	3067	0.00
6	A_g	1720	1600	0.00
7	A_g	1707	1588	0.00
8	A_g	1612	1500	0.00
9	A_g	1596	1485	0.00
10	A_g	1557	1449	0.00
11	A_g	1448	1347	0.00
12	A_g	1335	1242	0.00
13	A_g	1289	1200	0.00
14	A_g	1248	1161	0.00
15	A_g	1219	1134	0.00
16	A_g	1161	1081	0.00
17	A_g	1105	1028	0.00
18	A_g	1079	1004	0.00
19	A_g	968	901	0.00
20	A_g	736	685	0.00
21	A_g	683	636	0.00
22	A_g	316	294	0.00
23	A_g	232	216	0.00
24	A_u	1082	1006	2.45
25	A_u	1063	989	0.61
26	A_u	1035	963	18.62
27	A_u	938	872	0.00
28	A_u	859	800	98.41
29	A_u	759	706	104.61
30	A_u	601	559	18.06
31	A_u	455	423	0.02
32	A_u	334	311	0.70
33	A_u	68	64	1.39
34	A_u	34	32	0.02
35	B_g	1082	1007	0.00
36	B_g	1063	989	0.00
37	B_g	1029	958	0.00
38	B_g	939	873	0.00
39	B_g	838	780	0.00
40	B_g	752	700	0.00
41	B_g	533	496	0.00
42	B_g	457	425	0.00
43	B_g	284	265	0.00
44	B_g	128	119	0.00
45	B_u	3352	3119	4.27
46	B_u	3333	3101	16.86
47	B_u	3320	3089	37.10
48	B_u	3308	3078	17.44
49	B_u	3296	3067	0.34
50	B_u	1721	1601	3.97
51	B_u	1703	1585	7.01
52	B_u	1616	1503	42.67
53	B_u	1578	1469	17.43
54	B_u	1445	1345	4.31
55	B_u	1333	1240	5.75
56	B_u	1302	1212	0.38
57	B_u	1268	1180	14.60
58	B_u	1234	1149	17.97
59	B_u	1164	1083	9.92
60	B_u	1102	1026	16.17
61	B_u	1080	1005	0.34
62	B_u	867	807	1.36
63	B_u	688	640	0.28
64	B_u	587	547	3.18
65	B_u	553	514	21.96
66	B_u	86	80	1.54

Unscaled Zero Point Vibrational Energy (zpe) 43944.9 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 40890.7 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 CID/3-21G*

A	B	C
0.09220	0.00970	0.00878

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

Geometric Data calculated at CID/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.629
N2	0.007	-0.629
C3	1.288	1.254
C4	-1.288	-1.254
C5	1.289	2.642
C6	-1.289	-2.642
C7	2.491	0.552
C8	-2.491	-0.552
C9	2.491	3.338
C10	-2.491	-3.338
C11	3.690	1.246
C12	-3.690	-1.246
C13	3.693	2.641
C14	-3.693	-2.641
H15	0.343	3.157
H16	-0.343	-3.157
H17	2.464	-0.523
H18	-2.464	0.523
H19	2.490	4.416
H20	-2.490	-4.416
H21	4.623	0.706
H22	-4.623	-0.706
H23	4.628	3.177
H24	-4.628	-3.177

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		1.2577	1.4372	2.2770	2.3942	3.5135	2.4991	2.7508	3.6852	4.6809	3.7480	4.1333	4.2117	4.9277	2.5518	3.8003	2.7259	2.4595	4.5355	5.6224	4.6298	4.8050	5.2892	5.9869
N2	1.2577		2.2770	1.4372	3.5135	2.3942	2.7508	2.4991	4.6809	3.6852	4.1333	3.7480	4.9277	4.2117	3.8003	2.5518	2.4595	2.7259	5.6224	4.5355	4.8050	4.6298	5.9869	5.2892
C3	1.4372	2.2770		3.5943	1.3887	4.6708	1.3935	4.1879	2.4070	5.9469	2.4026	5.5702	2.7771	6.3227	2.1246	4.7020	2.1309	3.8220	3.3826	6.8124	3.3797	6.2265	3.8548	7.3911
C4	2.2770	1.4372	3.5943		4.6708	1.3887	4.1879	1.3935	5.9469	2.4070	5.5702	2.4026	6.3227	2.7771	4.7020	2.1246	3.8220	2.1309	6.8124	3.3826	6.2265	3.3797	7.3911	3.8548
C5	2.3942	3.5135	1.3887	4.6708		5.8798	2.4121	4.9486	1.3895	7.0750	2.7780	6.3174	2.4049	7.2617	1.0767	6.0241	3.3767	4.3096	2.1417	8.0057	3.8557	6.7935	3.3823	8.2990
C6	3.5135	2.3942	4.6708	1.3887	5.8798		4.9486	2.4121	7.0750	1.3895	6.3174	2.7780	7.2617	2.4049	6.0241	1.0767	4.3096	3.3767	8.0057	2.1417	6.7935	3.8557	8.2990	3.3823
C7	2.4991	2.7508	1.3935	4.1879	2.4121	4.9486		5.1032	2.7866	6.3211	1.3856	6.4375	2.4103	6.9600	3.3768	4.6671	1.0750	4.9552	3.8640	7.0344	2.1369	7.2241	3.3851	8.0368
C8	2.7508	2.4991	4.1879	1.3935	4.9486	2.4121	5.1032		6.3211	2.7866	6.4375	1.3856	6.9600	2.4103	4.6671	3.3768	4.9552	1.0750	7.0344	3.8640	7.2241	2.1369	8.0368	3.3851
C9	3.6852	4.6809	2.4070	5.9469	1.3895	7.0750	2.7866	6.3211		8.3307	2.4112	7.6959	1.3899	8.6022	2.1564	7.0861	3.8613	5.6990	1.0774	9.2158	3.3870	8.1829	2.1432	9.6506
C10	4.6809	3.6852	5.9469	2.4070	7.0750	1.3895	6.3211	2.7866	8.3307		7.6959	2.4112	8.6022	1.3899	7.0861	2.1564	5.6990	3.8613	9.2158	1.0774	8.1829	3.3870	9.6506	2.1432
C11	3.7480	4.1333	2.4026	5.5702	2.7780	6.3174	1.3856	6.4375	2.4112	7.6959		7.7898	1.3945	8.3442	3.8544	5.9706	2.1526	6.1964	3.3891	8.3813	1.0777	8.5388	2.1465	9.4213
C12	4.1333	3.7480	5.5702	2.4026	6.3174	2.7780	6.4375	1.3856	7.6959	2.4112	7.7898		8.3442	1.3945	5.9706	3.8544	6.1964	2.1526	8.3813	3.3891	8.5388	1.0777	9.4213	2.1465
C13	4.2117	4.9277	2.7771	6.3227	2.4049	7.2617	2.4103	6.9600	1.3899	8.6022	1.3945	8.3442		9.0807	3.3904	7.0639	3.3942	6.5114	2.1446	9.3820	2.1464	8.9641	1.0777	10.1536
C14	4.9277	4.2117	6.3227	2.7771	7.2617	2.4049	6.9600	2.4103	8.6022	1.3899	8.3442	1.3945	9.0807		7.0639	3.3904	6.5114	3.3942	9.3820	2.1446	8.9641	2.1464	10.1536	1.0777
H15	2.5518	3.8003	2.1246	4.7020	1.0767	6.0241	3.3768	4.6671	2.1564	7.0861	3.8544	5.9706	3.3904	7.0639		6.3503	4.2474	3.8487	2.4890	8.0846	4.9320	6.2905	4.2859	8.0513
H16	3.8003	2.5518	4.7020	2.1246	6.0241	1.0767	4.6671	3.3768	7.0861	2.1564	5.9706	3.8544	7.0639	3.3904	6.3503		3.8487	4.2474	8.0846	2.4890	6.2905	4.9320	8.0513	4.2859
H17	2.7259	2.4595	2.1309	3.8220	3.3767	4.3096	1.0750	4.9552	3.8613	5.6990	2.1526	6.1964	3.3942	6.5114	4.2474	3.8487		5.0376	4.9387	6.3000	2.4839	7.0888	4.2864	7.5725
H18	2.4595	2.7259	3.8220	2.1309	4.3096	3.3767	4.9552	1.0750	5.6990	3.8613	6.1964	2.1526	6.5114	3.3942	3.8487	4.2474	5.0376		6.3000	4.9387	7.0888	2.4839	7.5725	4.2864
H19	4.5355	5.6224	3.3826	6.8124	2.1417	8.0057	3.8640	7.0344	1.0774	9.2158	3.3891	8.3813	2.1446	9.3820	2.4890	8.0846	4.9387	6.3000		10.1382	4.2792	8.7643	2.4716	10.4072
H20	5.6224	4.5355	6.8124	3.3826	8.0057	2.1417	7.0344	3.8640	9.2158	1.0774	8.3813	3.3891	9.3820	2.1446	8.0846	2.4890	6.3000	4.9387	10.1382		8.7643	4.2792	10.4072	2.4716
H21	4.6298	4.8050	3.3797	6.2265	3.8557	6.7935	2.1369	7.2241	3.3870	8.1829	1.0777	8.5388	2.1464	8.9641	4.9320	6.2905	2.4839	7.0888	4.2792	8.7643		9.3523	2.4710	10.0327
H22	4.8050	4.6298	6.2265	3.3797	6.7935	3.8557	7.2241	2.1369	8.1829	3.3870	8.5388	1.0777	8.9641	2.1464	6.2905	4.9320	7.0888	2.4839	8.7643	4.2792	9.3523		10.0327	2.4710
H23	5.2892	5.9869	3.8548	7.3911	3.3823	8.2990	3.3851	8.0368	2.1432	9.6506	2.1465	9.4213	1.0777	10.1536	4.2859	8.0513	4.2864	7.5725	2.4716	10.4072	2.4710	10.0327		11.2275
H24	5.9869	5.2892	7.3911	3.8548	8.2990	3.3823	8.0368	3.3851	9.6506	2.1432	9.4213	2.1465	10.1536	1.0777	8.0513	4.2859	7.5725	4.2864	10.4072	2.4716	10.0327	2.4710	11.2275

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.170	N1	C3	C5	115.817
N1	C3	C7	123.968	N2	N1	C3	115.170
N2	C4	C6	115.817	N2	C4	C8	123.968
C3	C5	C9	120.089	C3	C5	H15	118.485
C3	C7	C11	119.659	C3	C7	H17	118.799
C4	C6	C10	120.089	C4	C6	H16	118.485
C4	C8	C12	119.659	C4	C8	H18	118.799
C5	C3	C7	120.215	C5	C9	C13	119.830
C5	C9	H19	119.963	C6	C4	C8	120.215
C6	C10	C14	119.830	C6	C10	H20	119.963
C7	C11	C13	120.221	C7	C11	H21	119.820
C8	C12	C14	120.221	C8	C12	H22	119.820
C9	C5	H15	121.426	C9	C13	C11	119.987
C9	C13	H23	120.047	C10	C6	H16	121.426
C10	C14	C12	119.987	C10	C14	H24	120.047
C11	C7	H17	121.542	C11	C13	H23	119.966
C12	C8	H18	121.542	C12	C14	H24	119.966
C13	C9	H19	120.207	C13	C11	H21	119.959
C14	C10	H20	120.207	C14	C12	H22	119.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)