CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-571.021619
Energy at 298.15K	-571.032785
HF Energy	-569.136366
Nuclear repulsion energy	745.807387

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 MP2/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3104	0.00
2	A_g	3247	3092	0.00
3	A_g	3237	3083	0.00
4	A_g	3227	3074	0.00
5	A_g	3216	3064	0.00
6	A_g	1649	1571	0.00
7	A_g	1640	1562	0.00
8	A_g	1508	1436	0.00
9	A_g	1492	1421	0.00
10	A_g	1489	1418	0.00
11	A_g	1435	1367	0.00
12	A_g	1322	1259	0.00
13	A_g	1214	1156	0.00
14	A_g	1170	1115	0.00
15	A_g	1166	1111	0.00
16	A_g	1089	1037	0.00
17	A_g	1041	992	0.00
18	A_g	1009	961	0.00
19	A_g	932	888	0.00
20	A_g	670	638	0.00
21	A_g	612	583	0.00
22	A_g	304	289	0.00
23	A_g	226	215	0.00
24	A_u	972	926	0.06
25	A_u	959	913	0.00
26	A_u	932	887	5.87
27	A_u	858	817	0.02
28	A_u	774	737	90.91
29	A_u	661	629	38.14
30	A_u	539	513	8.09
31	A_u	405	386	0.02
32	A_u	302	288	0.47
33	A_u	62	59	1.19
34	A_u	17	16	0.03
35	B_g	973	927	0.00
36	B_g	959	913	0.00
37	B_g	930	886	0.00
38	B_g	859	818	0.00
39	B_g	762	726	0.00
40	B_g	640	610	0.00
41	B_g	476	453	0.00
42	B_g	407	388	0.00
43	B_g	242	231	0.00
44	B_g	77	74	0.00
45	B_u	3260	3105	5.74
46	B_u	3246	3092	25.77
47	B_u	3237	3083	24.89
48	B_u	3227	3074	13.17
49	B_u	3216	3064	1.09
50	B_u	1651	1572	1.66
51	B_u	1637	1559	4.48
52	B_u	1515	1443	11.14
53	B_u	1489	1418	11.11
54	B_u	1474	1404	7.43
55	B_u	1318	1255	2.65
56	B_u	1268	1208	23.26
57	B_u	1170	1115	0.05
58	B_u	1165	1110	21.50
59	B_u	1094	1042	14.41
60	B_u	1040	991	15.60
61	B_u	1008	960	8.35
62	B_u	834	795	0.34
63	B_u	619	590	0.60
64	B_u	537	511	3.15
65	B_u	526	501	16.72
66	B_u	88	84	1.64

Unscaled Zero Point Vibrational Energy (zpe) 41786.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 39802.1 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 MP2/cc-pVDZ

A	B	C
0.08982	0.00970	0.00875

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.018	0.639
N2	0.018	-0.639
C3	1.275	1.239
C4	-1.275	-1.239
C5	1.278	2.647
C6	-1.278	-2.647
C7	2.493	0.526
C8	-2.493	-0.526
C9	2.493	3.349
C10	-2.493	-3.349
C11	3.703	1.232
C12	-3.703	-1.232
C13	3.708	2.642
C14	-3.708	-2.642
H15	0.314	3.166
H16	-0.314	-3.166
H17	2.465	-0.567
H18	-2.465	0.567
H19	2.494	4.444
H20	-2.494	-4.444
H21	4.651	0.684
H22	-4.651	-0.684
H23	4.659	3.185
H24	-4.659	-3.185

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		1.2776	1.4257	2.2591	2.3906	3.5189	2.5142	2.7351	3.6952	4.6931	3.7679	4.1319	4.2306	4.9369	2.5489	3.8157	2.7607	2.4479	4.5596	5.6531	4.6692	4.8172	5.3254	6.0127
N2	1.2776		2.2591	1.4257	3.5189	2.3906	2.7351	2.5142	4.6931	3.6952	4.1319	3.7679	4.9369	4.2306	3.8157	2.5489	2.4479	2.7607	5.6531	4.5596	4.8172	4.6692	6.0127	5.3254
C3	1.4257	2.2591		3.5553	1.4082	4.6496	1.4121	4.1607	2.4365	5.9370	2.4279	5.5569	2.8086	6.3156	2.1530	4.6824	2.1631	3.7998	3.4287	6.8188	3.4213	6.2294	3.9037	7.4012
C4	2.2591	1.4257	3.5553		4.6496	1.4082	4.1607	1.4121	5.9370	2.4365	5.5569	2.4279	6.3156	2.8086	4.6824	2.1530	3.7998	2.1631	6.8188	3.4287	6.2294	3.4213	7.4012	3.9037
C5	2.3906	3.5189	1.4082	4.6496		5.8791	2.4451	4.9284	1.4035	7.0835	2.8075	6.3129	2.4302	7.2685	1.0947	6.0270	3.4266	4.2823	2.1693	8.0317	3.9028	6.8001	3.4235	8.3222
C6	3.5189	2.3906	4.6496	1.4082	5.8791		4.9284	2.4451	7.0835	1.4035	6.3129	2.8075	7.2685	2.4302	6.0270	1.0947	4.2823	3.4266	8.0317	2.1693	6.8001	3.9028	8.3222	3.4235
C7	2.5142	2.7351	1.4121	4.1607	2.4451	4.9284		5.0962	2.8232	6.3150	1.4005	6.4403	2.4398	6.9633	3.4236	4.6374	1.0930	4.9586	3.9181	7.0403	2.1631	7.2455	3.4294	8.0574
C8	2.7351	2.5142	4.1607	1.4121	4.9284	2.4451	5.0962		6.3150	2.8232	6.4403	1.4005	6.9633	2.4398	4.6374	3.4236	4.9586	1.0930	7.0403	3.9181	7.2455	2.1631	8.0574	3.4294
C9	3.6952	4.6931	2.4365	5.9370	1.4035	7.0835	2.8232	6.3150		8.3503	2.4379	7.7055	1.4055	8.6222	2.1874	7.0936	3.9160	5.6856	1.0949	9.2518	3.4289	8.2035	2.1717	9.6873
C10	4.6931	3.6952	5.9370	2.4365	7.0835	1.4035	6.3150	2.8232	8.3503		7.7055	2.4379	8.6222	1.4055	7.0936	2.1874	5.6856	3.9160	9.2518	1.0949	8.2035	3.4289	9.6873	2.1717
C11	3.7679	4.1319	2.4279	5.5569	2.8075	6.3129	1.4005	6.4403	2.4379	7.7055		7.8043	1.4096	8.3619	3.9018	5.9557	2.1835	6.2035	3.4316	8.4029	1.0952	8.5700	2.1744	9.4564
C12	4.1319	3.7679	5.5569	2.4279	6.3129	2.8075	6.4403	1.4005	7.7055	2.4379	7.8043		8.3619	1.4096	5.9557	3.9018	6.2035	2.1835	8.4029	3.4316	8.5700	1.0952	9.4564	2.1744
C13	4.2306	4.9369	2.8086	6.3156	2.4302	7.2685	2.4398	6.9633	1.4055	8.6222	1.4096	8.3619		9.1055	3.4346	7.0639	3.4409	6.5125	2.1730	9.4162	2.1731	8.9957	1.0951	10.1957
C14	4.9369	4.2306	6.3156	2.8086	7.2685	2.4302	6.9633	2.4398	8.6222	1.4055	8.3619	1.4096	9.1055		7.0639	3.4346	6.5125	3.4409	9.4162	2.1730	8.9957	2.1731	10.1957	1.0951
H15	2.5489	3.8157	2.1530	4.6824	1.0947	6.0270	3.4236	4.6374	2.1874	7.0936	3.9018	5.9557	3.4346	7.0639		6.3625	4.3084	3.8047	2.5271	8.1109	4.9970	6.2818	4.3453	8.0657
H16	3.8157	2.5489	4.6824	2.1530	6.0270	1.0947	4.6374	3.4236	7.0936	2.1874	5.9557	3.9018	7.0639	3.4346	6.3625		3.8047	4.3084	8.1109	2.5271	6.2818	4.9970	8.0657	4.3453
H17	2.7607	2.4479	2.1631	3.7998	3.4266	4.2823	1.0930	4.9586	3.9160	5.6856	2.1835	6.2035	3.4409	6.5125	4.3084	3.8047		5.0591	5.0108	6.2945	2.5179	7.1167	4.3461	7.5898
H18	2.4479	2.7607	3.7998	2.1631	4.2823	3.4266	4.9586	1.0930	5.6856	3.9160	6.2035	2.1835	6.5125	3.4409	3.8047	4.3084	5.0591		6.2945	5.0108	7.1167	2.5179	7.5898	4.3461
H19	4.5596	5.6531	3.4287	6.8188	2.1693	8.0317	3.9181	7.0403	1.0949	9.2518	3.4316	8.4029	2.1730	9.4162	2.5271	8.1109	5.0108	6.2945		10.1913	4.3348	8.7939	2.5045	10.4573
H20	5.6531	4.5596	6.8188	3.4287	8.0317	2.1693	7.0403	3.9181	9.2518	1.0949	8.4029	3.4316	9.4162	2.1730	8.1109	2.5271	6.2945	5.0108	10.1913		8.7939	4.3348	10.4573	2.5045
H21	4.6692	4.8172	3.4213	6.2294	3.9028	6.8001	2.1631	7.2455	3.4289	8.2035	1.0952	8.5700	2.1731	8.9957	4.9970	6.2818	2.5179	7.1167	4.3348	8.7939		9.4012	2.5012	10.0813
H22	4.8172	4.6692	6.2294	3.4213	6.8001	3.9028	7.2455	2.1631	8.2035	3.4289	8.5700	1.0952	8.9957	2.1731	6.2818	4.9970	7.1167	2.5179	8.7939	4.3348	9.4012		10.0813	2.5012
H23	5.3254	6.0127	3.9037	7.4012	3.4235	8.3222	3.4294	8.0574	2.1717	9.6873	2.1744	9.4564	1.0951	10.1957	4.3453	8.0657	4.3461	7.5898	2.5045	10.4573	2.5012	10.0813		11.2869
H24	6.0127	5.3254	7.4012	3.9037	8.3222	3.4235	8.0574	3.4294	9.6873	2.1717	9.4564	2.1744	10.1957	1.0951	8.0657	4.3453	7.5898	4.3461	10.4573	2.5045	10.0813	2.5012	11.2869

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.265	N1	C3	C5	115.040
N1	C3	C7	124.742	N2	N1	C3	113.265
N2	C4	C6	115.040	N2	C4	C8	124.742
C3	C5	C9	120.122	C3	C5	H15	118.140
C3	C7	C11	119.364	C3	C7	H17	118.874
C4	C6	C10	120.122	C4	C6	H16	118.140
C4	C8	C12	119.364	C4	C8	H18	118.874
C5	C3	C7	120.218	C5	C9	C13	119.795
C5	C9	H19	120.014	C6	C4	C8	120.218
C6	C10	C14	119.795	C6	C10	H20	120.014
C7	C11	C13	120.512	C7	C11	H21	119.662
C8	C12	C14	120.512	C8	C12	H22	119.662
C9	C5	H15	121.739	C9	C13	C11	119.991
C9	C13	H23	120.051	C10	C6	H16	121.739
C10	C14	C12	119.991	C10	C14	H24	120.051
C11	C7	H17	121.763	C11	C13	H23	119.958
C12	C8	H18	121.763	C12	C14	H24	119.958
C13	C9	H19	120.191	C13	C11	H21	119.826
C14	C10	H20	120.191	C14	C12	H22	119.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)