CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-569.456438
Energy at 298.15K	-569.468276
HF Energy	-569.456438
Nuclear repulsion energy	750.001351

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3119	0.00
2	A_g	3256	3108	0.00
3	A_g	3244	3097	0.00
4	A_g	3232	3086	0.00
5	A_g	3221	3075	0.00
6	A_g	1654	1579	0.00
7	A_g	1637	1563	0.00
8	A_g	1542	1472	0.00
9	A_g	1523	1454	0.00
10	A_g	1413	1348	0.00
11	A_g	1373	1311	0.00
12	A_g	1365	1303	0.00
13	A_g	1238	1182	0.00
14	A_g	1233	1177	0.00
15	A_g	1168	1115	0.00
16	A_g	1120	1069	0.00
17	A_g	1062	1014	0.00
18	A_g	1044	997	0.00
19	A_g	938	895	0.00
20	A_g	706	674	0.00
21	A_g	653	623	0.00
22	A_g	308	294	0.00
23	A_g	222	212	0.00
24	A_u	1076	1027	5.96
25	A_u	1049	1001	0.01
26	A_u	1008	962	16.45
27	A_u	898	857	0.00
28	A_u	839	801	58.92
29	A_u	740	707	140.72
30	A_u	578	552	20.80
31	A_u	435	415	0.00
32	A_u	316	302	0.72
33	A_u	67	64	1.71
34	A_u	39	37	0.07
35	B_g	1074	1026	0.00
36	B_g	1049	1002	0.00
37	B_g	1002	956	0.00
38	B_g	899	858	0.00
39	B_g	819	782	0.00
40	B_g	737	704	0.00
41	B_g	515	492	0.00
42	B_g	439	419	0.00
43	B_g	282	269	0.00
44	B_g	135	129	0.00
45	B_u	3268	3119	8.91
46	B_u	3256	3108	15.52
47	B_u	3244	3096	29.24
48	B_u	3232	3086	14.38
49	B_u	3221	3075	1.32
50	B_u	1654	1579	1.73
51	B_u	1635	1561	7.47
52	B_u	1547	1476	27.75
53	B_u	1515	1447	19.25
54	B_u	1382	1319	5.04
55	B_u	1361	1299	6.33
56	B_u	1264	1207	8.10
57	B_u	1233	1177	0.21
58	B_u	1209	1154	51.05
59	B_u	1124	1073	17.31
60	B_u	1061	1012	18.94
61	B_u	1045	997	0.38
62	B_u	847	808	0.73
63	B_u	658	628	0.42
64	B_u	563	538	8.13
65	B_u	534	509	24.41
66	B_u	83	79	1.76

Unscaled Zero Point Vibrational Energy (zpe) 42674.4 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 40737.0 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 mPW1PW91/3-21G

A	B	C
0.09148	0.00975	0.00881

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.016	0.642
N2	0.016	-0.642
C3	1.266	1.257
C4	-1.266	-1.257
C5	1.272	2.653
C6	-1.272	-2.653
C7	2.477	0.555
C8	-2.477	-0.555
C9	2.477	3.348
C10	-2.477	-3.348
C11	3.677	1.248
C12	-3.677	-1.248
C13	3.681	2.646
C14	-3.681	-2.646
H15	0.320	3.166
H16	-0.320	-3.166
H17	2.439	-0.526
H18	-2.439	0.526
H19	2.477	4.430
H20	-2.477	-4.430
H21	4.615	0.705
H22	-4.615	-0.705
H23	4.621	3.185
H24	-4.621	-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		1.2835	1.4224	2.2726	2.3888	3.5256	2.4946	2.7356	3.6794	4.6867	3.7433	4.1199	4.2062	4.9235	2.5470	3.8198	2.7184	2.4250	4.5358	5.6373	4.6316	4.7915	5.2892	5.9870
N2	1.2835		2.2726	1.4224	3.5256	2.3888	2.7356	2.4946	4.6867	3.6794	4.1199	3.7433	4.9235	4.2062	3.8198	2.5470	2.4250	2.7184	5.6373	4.5358	4.7915	4.6316	5.9870	5.2892
C3	1.4224	2.2726		3.5677	1.3962	4.6613	1.3993	4.1580	2.4160	5.9335	2.4113	5.5418	2.7864	6.3016	2.1312	4.6986	2.1335	3.7761	3.3969	6.8084	3.3938	6.1994	3.8697	7.3747
C4	2.2726	1.4224	3.5677		4.6613	1.3962	4.1580	1.3993	5.9335	2.4160	5.5418	2.4113	6.3016	2.7864	4.6986	2.1312	3.7761	2.1335	6.8084	3.3969	6.1994	3.3938	7.3747	3.8697
C5	2.3888	3.5256	1.3962	4.6613		5.8843	2.4191	4.9339	1.3903	7.0752	2.7852	6.3021	2.4089	7.2539	1.0821	6.0329	3.3858	4.2774	2.1474	8.0143	3.8685	6.7774	3.3909	8.2952
C6	3.5256	2.3888	4.6613	1.3962	5.8843		4.9339	2.4191	7.0752	1.3903	6.3021	2.7852	7.2539	2.4089	6.0329	1.0821	4.2774	3.3858	8.0143	2.1474	6.7774	3.8685	8.2952	3.3909
C7	2.4946	2.7356	1.3993	4.1580	2.4191	4.9339		5.0760	2.7927	6.3057	1.3866	6.4126	2.4137	6.9402	3.3870	4.6546	1.0811	4.9153	3.8756	7.0279	2.1434	7.2024	3.3935	8.0227
C8	2.7356	2.4946	4.1580	1.3993	4.9339	2.4191	5.0760		6.3057	2.7927	6.4126	1.3866	6.9402	2.4137	4.6546	3.3870	4.9153	1.0811	7.0279	3.8756	7.2024	2.1434	8.0227	3.3935
C9	3.6794	4.6867	2.4160	5.9335	1.3903	7.0752	2.7927	6.3057		8.3281	2.4185	7.6806	1.3938	8.5934	2.1645	7.0886	3.8734	5.6677	1.0829	9.2214	3.3990	8.1677	2.1508	9.6462
C10	4.6867	3.6794	5.9335	2.4160	7.0752	1.3903	6.3057	2.7927	8.3281		7.6806	2.4185	8.5934	1.3938	7.0886	2.1645	5.6677	3.8734	9.2214	1.0829	8.1677	3.3990	9.6462	2.1508
C11	3.7433	4.1199	2.4113	5.5418	2.7852	6.3021	1.3866	6.4126	2.4185	7.6806		7.7668	1.3982	8.3256	3.8669	5.9551	2.1635	6.1585	3.4010	8.3740	1.0833	8.5191	2.1543	9.4084
C12	4.1199	3.7433	5.5418	2.4113	6.3021	2.7852	6.4126	1.3866	7.6806	2.4185	7.7668		8.3256	1.3982	5.9551	3.8669	6.1585	2.1635	8.3740	3.4010	8.5191	1.0833	9.4084	2.1543
C13	4.2062	4.9235	2.7864	6.3016	2.4089	7.2539	2.4137	6.9402	1.3938	8.5934	1.3982	8.3256		9.0675	3.4014	7.0565	3.4068	6.4769	2.1523	9.3811	2.1540	8.9474	1.0832	10.1456
C14	4.9235	4.2062	6.3016	2.7864	7.2539	2.4089	6.9402	2.4137	8.5934	1.3938	8.3256	1.3982	9.0675		7.0565	3.4014	6.4769	3.4068	9.3811	2.1523	8.9474	2.1540	10.1456	1.0832
H15	2.5470	3.8198	2.1312	4.6986	1.0821	6.0329	3.3870	4.6546	2.1645	7.0886	3.8669	5.9551	3.4014	7.0565		6.3647	4.2568	3.8185	2.5005	8.0951	4.9502	6.2719	4.3015	8.0466
H16	3.8198	2.5470	4.6986	2.1312	6.0329	1.0821	4.6546	3.3870	7.0886	2.1645	5.9551	3.8669	7.0565	3.4014	6.3647		3.8185	4.2568	8.0951	2.5005	6.2719	4.9502	8.0466	4.3015
H17	2.7184	2.4250	2.1335	3.7761	3.3858	4.2774	1.0811	4.9153	3.8734	5.6677	2.1635	6.1585	3.4068	6.4769	4.2568	3.8185		4.9893	4.9562	6.2778	2.5001	7.0557	4.3047	7.5440
H18	2.4250	2.7184	3.7761	2.1335	4.2774	3.3858	4.9153	1.0811	5.6677	3.8734	6.1585	2.1635	6.4769	3.4068	3.8185	4.2568	4.9893		6.2778	4.9562	7.0557	2.5001	7.5440	4.3047
H19	4.5358	5.6373	3.3969	6.8084	2.1474	8.0143	3.8756	7.0279	1.0829	9.2214	3.4010	8.3740	2.1523	9.3811	2.5005	8.0951	4.9562	6.2778		10.1517	4.2949	8.7560	2.4797	10.4104
H20	5.6373	4.5358	6.8084	3.3969	8.0143	2.1474	7.0279	3.8756	9.2214	1.0829	8.3740	3.4010	9.3811	2.1523	8.0951	2.5005	6.2778	4.9562	10.1517		8.7560	4.2949	10.4104	2.4797
H21	4.6316	4.7915	3.3938	6.1994	3.8685	6.7774	2.1434	7.2024	3.3990	8.1677	1.0833	8.5191	2.1540	8.9474	4.9502	6.2719	2.5001	7.0557	4.2949	8.7560		9.3366	2.4796	10.0217
H22	4.7915	4.6316	6.1994	3.3938	6.7774	3.8685	7.2024	2.1434	8.1677	3.3990	8.5191	1.0833	8.9474	2.1540	6.2719	4.9502	7.0557	2.5001	8.7560	4.2949	9.3366		10.0217	2.4796
H23	5.2892	5.9870	3.8697	7.3747	3.3909	8.2952	3.3935	8.0227	2.1508	9.6462	2.1543	9.4084	1.0832	10.1456	4.3015	8.0466	4.3047	7.5440	2.4797	10.4104	2.4796	10.0217		11.2247
H24	5.9870	5.2892	7.3747	3.8697	8.2952	3.3909	8.0227	3.3935	9.6462	2.1508	9.4084	2.1543	10.1456	1.0832	8.0466	4.3015	7.5440	4.3047	10.4104	2.4797	10.0217	2.4796	11.2247

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.157	N1	C3	C5	115.880
N1	C3	C7	124.270	N2	N1	C3	114.157
N2	C4	C6	115.880	N2	C4	C8	124.270
C3	C5	C9	120.232	C3	C5	H15	118.069
C3	C7	C11	119.890	C3	C7	H17	118.093
C4	C6	C10	120.232	C4	C6	H16	118.069
C4	C8	C12	119.890	C4	C8	H18	118.093
C5	C3	C7	119.850	C5	C9	C13	119.823
C5	C9	H19	120.002	C6	C4	C8	119.850
C6	C10	C14	119.823	C6	C10	H20	120.002
C7	C11	C13	120.163	C7	C11	H21	119.913
C8	C12	C14	120.163	C8	C12	H22	119.913
C9	C5	H15	121.699	C9	C13	C11	120.042
C9	C13	H23	120.001	C10	C6	H16	121.699
C10	C14	C12	120.042	C10	C14	H24	120.001
C11	C7	H17	122.017	C11	C13	H23	119.958
C12	C8	H18	122.017	C12	C14	H24	119.958
C13	C9	H19	120.175	C13	C11	H21	119.924
C14	C10	H20	120.175	C14	C12	H22	119.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.354
2	N	-0.354
3	C	0.217
4	C	0.217
5	C	-0.185
6	C	-0.185
7	C	-0.184
8	C	-0.184
9	C	-0.230
10	C	-0.230
11	C	-0.230
12	C	-0.230
13	C	-0.211
14	C	-0.211
15	H	0.239
16	H	0.239
17	H	0.251
18	H	0.251
19	H	0.229
20	H	0.229
21	H	0.230
22	H	0.230
23	H	0.229
24	H	0.229

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	-64.271	5.457	0.000
y	5.457	-66.674	0.000
z	0.000	0.000	-88.056

Traceless
	x	y	z
x	13.094	5.457	0.000
y	5.457	9.489	0.000
z	0.000	0.000	-22.584

Polar
3z²-r²	-45.167
x²-y²	2.403
xy	5.457
xz	0.000
yz	0.000

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

	x	y	z
x	31.746	10.486	0.000
y	10.486	28.152	0.000
z	0.000	0.000	4.915

<r²> (average value of r²) Å²

<r²>	1097.232
(<r²>)^1/2	33.124

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)