CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-463.171971
Energy at 298.15K	-463.181799
HF Energy	-463.171971
Nuclear repulsion energy	613.196397

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3067	2.84
2	A	3162	3049	15.86
3	A	3158	3045	0.45
4	A	3141	3029	0.07
5	A	3141	3029	0.40
6	A	1702	1641	3.03
7	A	1646	1587	4.15
8	A	1598	1541	0.99
9	A	1479	1426	0.01
10	A	1448	1396	0.04
11	A	1412	1362	1.18
12	A	1269	1224	0.01
13	A	1258	1213	0.04
14	A	1218	1174	0.60
15	A	1068	1030	1.35
16	A	999	963	1.10
17	A	989	954	0.05
18	A	969	935	0.31
19	A	905	872	15.31
20	A	896	864	0.01
21	A	827	798	3.08
22	A	781	753	0.10
23	A	725	700	80.15
24	A	661	638	3.17
25	A	580	559	0.01
26	A	431	416	5.60
27	A	385	371	6.18
28	A	358	345	1.24
29	A	292	281	2.53
30	A	127	123	1.32
31	A	71	69	0.00
32	B	3180	3066	51.89
33	B	3162	3049	41.88
34	B	3156	3044	3.30
35	B	3143	3031	4.37
36	B	3140	3028	14.20
37	B	1672	1612	16.83
38	B	1647	1589	82.15
39	B	1573	1517	24.78
40	B	1481	1428	4.55
41	B	1413	1363	5.65
42	B	1338	1290	1.49
43	B	1269	1224	7.99
44	B	1250	1205	1.71
45	B	1135	1095	2.22
46	B	1048	1011	2.83
47	B	995	959	1.49
48	B	987	952	1.59
49	B	946	912	5.47
50	B	927	893	0.12
51	B	877	846	14.36
52	B	813	784	55.73
53	B	746	719	16.14
54	B	662	639	9.90
55	B	593	572	8.52
56	B	586	565	17.38
57	B	422	407	1.31
58	B	358	345	1.44
59	B	283	273	0.50
60	B	157	151	3.16

Unscaled Zero Point Vibrational Energy (zpe) 39417.2 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 38010.1 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 B3PW91/TZVP

A	B	C
0.06688	0.02499	0.01993

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	1.048	-0.221
C2	1.119	2.358	-0.656
C3	-0.041	3.002	-0.393
C4	-1.119	2.489	0.408
C5	-1.399	1.203	0.693
C6	-0.735	0.001	0.163
C7	0.735	-0.001	0.163
C8	1.399	-1.203	0.693
C9	1.119	-2.489	0.408
C10	0.041	-3.002	-0.393
C11	-1.119	-2.358	-0.656
C12	-1.508	-1.048	-0.221
H13	2.580	0.866	-0.217
H14	1.884	2.915	-1.190
H15	-0.137	4.029	-0.731
H16	-1.790	3.235	0.828
H17	-2.246	1.009	1.347
H18	2.246	-1.009	1.347
H19	1.790	-3.235	0.828
H20	0.137	-4.029	-0.731
H21	-1.884	-2.915	-1.190
H22	-2.580	-0.866	-0.217

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4339	2.4993	3.0614	3.0511	2.5047	1.3592	2.4318	3.6133	4.3117	4.3236	3.6733	1.0878	2.1371	3.4431	4.0933	4.0681	2.6897	4.4184	5.2842	5.3064	4.5143
C2	1.4339		1.3527	2.4819	3.0813	3.1082	2.5270	3.8179	4.9620	5.4740	5.2199	4.3236	2.1344	1.0868	2.0924	3.3813	4.1417	4.0767	5.8249	6.4628	6.0919	4.9265
C3	2.4993	1.3527		1.4382	2.5023	3.1299	3.1516	4.5753	5.6689	6.0053	5.4740	4.3117	3.3862	2.0853	1.0856	2.1455	3.4439	4.9341	6.6136	7.0422	6.2494	4.6307
C4	3.0614	2.4819	1.4382		1.3463	2.5285	3.1140	4.4775	5.4573	5.6689	4.9620	3.6133	4.0881	3.4288	2.1530	1.0875	2.0830	4.9434	6.4336	6.7350	5.6870	3.7117
C5	3.0511	3.0813	2.5023	1.3463		1.4713	2.5065	3.6898	4.4775	4.5753	3.8179	2.4318	4.0960	4.1541	3.4071	2.0735	1.0874	4.3132	5.4658	5.6358	4.5541	2.5499
C6	2.5047	3.1082	3.1299	2.5285	1.4713		1.4694	2.5065	3.1140	3.1516	2.5270	1.3592	3.4470	4.1450	4.1690	3.4653	2.1679	3.3623	4.1577	4.2199	3.4148	2.0745
C7	1.3592	2.5270	3.1516	3.1140	2.5065	1.4694		1.4713	2.5285	3.1299	3.1082	2.5047	2.0745	3.4148	4.2199	4.1577	3.3623	2.1679	3.4653	4.1690	4.1450	3.4470
C8	2.4318	3.8179	4.5753	4.4775	3.6898	2.5065	1.4713		1.3463	2.5023	3.0813	3.0511	2.5499	4.5541	5.6358	5.4658	4.3132	1.0874	2.0735	3.4071	4.1541	4.0960
C9	3.6133	4.9620	5.6689	5.4573	4.4775	3.1140	2.5285	1.3463		1.4382	2.4819	3.0614	3.7117	5.6870	6.7350	6.4336	4.9434	2.0830	1.0875	2.1530	3.4288	4.0881
C10	4.3117	5.4740	6.0053	5.6689	4.5753	3.1516	3.1299	2.5023	1.4382		1.3527	2.4993	4.6307	6.2494	7.0422	6.6136	4.9341	3.4439	2.1455	1.0856	2.0853	3.3862
C11	4.3236	5.2199	5.4740	4.9620	3.8179	2.5270	3.1082	3.0813	2.4819	1.3527		1.4339	4.9265	6.0919	6.4628	5.8249	4.0767	4.1417	3.3813	2.0924	1.0868	2.1344
C12	3.6733	4.3236	4.3117	3.6133	2.4318	1.3592	2.5047	3.0511	3.0614	2.4993	1.4339		4.5143	5.3064	5.2842	4.4184	2.6897	4.0681	4.0933	3.4431	2.1371	1.0878
H13	1.0878	2.1344	3.3862	4.0881	4.0960	3.4470	2.0745	2.5499	3.7117	4.6307	4.9265	4.5143		2.3734	4.2024	5.0796	5.0753	2.4644	4.3047	5.4949	5.9309	5.4435
H14	2.1371	1.0868	2.0853	3.4288	4.1541	4.1450	3.4148	4.5541	5.6870	6.2494	6.0919	5.3064	2.3734		2.3534	4.2038	5.2082	4.6871	6.4734	7.1759	6.9425	5.9309
H15	3.4431	2.0924	1.0856	2.1530	3.4071	4.1690	4.2199	5.6358	6.7350	7.0422	6.4628	5.2842	4.2024	2.3534		2.4067	4.2289	5.9483	7.6753	8.0636	7.1759	5.4949
H16	4.0933	3.3813	2.1455	1.0875	2.0735	3.4653	4.1577	5.4658	6.4336	6.6136	5.8249	4.4184	5.0796	4.2038	2.4067		2.3301	5.8789	7.3933	7.6753	6.4734	4.3047
H17	4.0681	4.1417	3.4439	2.0830	1.0874	2.1679	3.3623	4.3132	4.9434	4.9341	4.0767	2.6897	5.0753	5.2082	4.2289	2.3301		4.9240	5.8789	5.9483	4.6871	2.4644
H18	2.6897	4.0767	4.9341	4.9434	4.3132	3.3623	2.1679	1.0874	2.0830	3.4439	4.1417	4.0681	2.4644	4.6871	5.9483	5.8789	4.9240		2.3301	4.2289	5.2082	5.0753
H19	4.4184	5.8249	6.6136	6.4336	5.4658	4.1577	3.4653	2.0735	1.0875	2.1455	3.3813	4.0933	4.3047	6.4734	7.6753	7.3933	5.8789	2.3301		2.4067	4.2038	5.0796
H20	5.2842	6.4628	7.0422	6.7350	5.6358	4.2199	4.1690	3.4071	2.1530	1.0856	2.0924	3.4431	5.4949	7.1759	8.0636	7.6753	5.9483	4.2289	2.4067		2.3534	4.2024
H21	5.3064	6.0919	6.2494	5.6870	4.5541	3.4148	4.1450	4.1541	3.4288	2.0853	1.0868	2.1371	5.9309	6.9425	7.1759	6.4734	4.6871	5.2082	4.2038	2.3534		2.3734
H22	4.5143	4.9265	4.6307	3.7117	2.5499	2.0745	3.4470	4.0960	4.0881	3.3862	2.1344	1.0878	5.4435	5.9309	5.4949	4.3047	2.4644	5.0753	5.0796	4.2024	2.3734

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.480	C1	C2	H14	115.258
C1	C7	C6	124.575	C1	C7	C8	118.381
C2	C1	C7	129.550	C2	C1	H13	114.950
C2	C3	C4	125.541	C2	C3	H15	117.799
C3	C2	H14	117.060	C3	C4	C5	127.935
C3	C4	H16	115.617	C4	C3	H15	116.399
C4	C5	C6	127.581	C4	C5	H17	117.325
C5	C4	H16	116.447	C5	C6	C7	116.941
C5	C6	C12	118.381	C6	C5	H17	115.006
C6	C7	C8	116.941	C6	C12	C11	129.550
C6	C12	H22	115.487	C7	C1	H13	115.487
C7	C6	C12	124.575	C7	C8	C9	127.581
C7	C8	H18	115.006	C8	C9	C10	127.935
C8	C9	H19	116.447	C9	C8	H18	117.325
C9	C10	C11	125.541	C9	C10	H20	116.399
C10	C9	H19	115.617	C10	C11	C12	127.480
C10	C11	H21	117.060	C11	C10	H20	117.799
C11	C12	H22	114.950	C12	C11	H21	115.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.102
3	C	-0.163
4	C	-0.032
5	C	-0.285
6	C	0.075
7	C	0.075
8	C	-0.285
9	C	-0.032
10	C	-0.163
11	C	-0.102
12	C	-0.117
13	H	0.119
14	H	0.116
15	H	0.121
16	H	0.120
17	H	0.148
18	H	0.148
19	H	0.120
20	H	0.121
21	H	0.116
22	H	0.119

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	0.236	0.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.012	-0.957	0.000
y	-0.957	-62.500	0.000
z	0.000	0.000	-73.498

Traceless
	x	y	z
x	3.987	-0.957	0.000
y	-0.957	6.255	0.000
z	0.000	0.000	-10.242

Polar
3z²-r²	-20.484
x²-y²	-1.512
xy	-0.957
xz	0.000
yz	0.000

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

	x	y	z
x	20.661	0.104	0.000
y	0.104	32.032	0.000
z	0.000	0.000	12.703

<r²> (average value of r²) Å²

<r²>	544.275
(<r²>)^1/2	23.330

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3PW91/TZVP

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 C12H10 (Heptalene)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)