CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-463.015717
Energy at 298.15K	-463.025457
HF Energy	-463.015717
Nuclear repulsion energy	613.244494

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3076	4.06
2	A	3198	3059	17.17
3	A	3193	3054	2.01
4	A	3176	3038	0.07
5	A	3175	3037	0.44
6	A	1727	1652	2.31
7	A	1675	1602	4.37
8	A	1633	1562	0.89
9	A	1490	1425	0.02
10	A	1449	1386	0.03
11	A	1415	1354	0.93
12	A	1271	1216	0.00
13	A	1254	1199	0.03
14	A	1220	1167	0.54
15	A	1076	1029	1.34
16	A	1007	964	0.62
17	A	1000	957	0.35
18	A	977	934	0.36
19	A	909	869	14.21
20	A	892	853	0.80
21	A	829	793	4.05
22	A	782	748	0.41
23	A	726	694	79.64
24	A	669	640	3.29
25	A	578	553	0.03
26	A	425	407	5.97
27	A	381	364	6.91
28	A	352	337	0.69
29	A	287	275	2.35
30	A	127	121	1.41
31	A	69	66	0.00
32	B	3215	3076	63.92
33	B	3198	3059	48.13
34	B	3192	3053	2.57
35	B	3177	3039	4.72
36	B	3174	3037	17.84
37	B	1696	1622	31.17
38	B	1674	1601	53.77
39	B	1601	1531	22.26
40	B	1487	1422	2.16
41	B	1412	1351	3.80
42	B	1334	1276	1.16
43	B	1267	1212	6.40
44	B	1249	1194	1.51
45	B	1145	1096	1.93
46	B	1051	1006	2.56
47	B	1004	961	0.28
48	B	997	953	2.88
49	B	955	913	4.35
50	B	927	887	1.01
51	B	874	836	13.50
52	B	815	779	55.60
53	B	745	713	20.06
54	B	659	631	11.17
55	B	593	567	4.61
56	B	580	555	20.47
57	B	412	394	1.41
58	B	353	337	1.49
59	B	279	266	0.48
60	B	153	146	3.20

Unscaled Zero Point Vibrational Energy (zpe) 39695.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 37972.2 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 B1B95/6-31+G**

A	B	C
0.06664	0.02501	0.02006

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	1.043	-0.226
C2	1.110	2.346	-0.681
C3	-0.048	2.992	-0.406
C4	-1.110	2.488	0.425
C5	-1.390	1.201	0.716
C6	-0.735	0.004	0.166
C7	0.735	-0.004	0.166
C8	1.390	-1.201	0.716
C9	1.110	-2.488	0.425
C10	0.048	-2.992	-0.406
C11	-1.110	-2.346	-0.681
C12	-1.509	-1.043	-0.226
H13	2.581	0.863	-0.217
H14	1.864	2.895	-1.238
H15	-0.153	4.013	-0.760
H16	-1.767	3.238	0.860
H17	-2.222	1.008	1.389
H18	2.222	-1.008	1.389
H19	1.767	-3.238	0.860
H20	0.153	-4.013	-0.760
H21	-1.864	-2.895	-1.238
H22	-2.581	-0.863	-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		1.4366	2.5014	3.0617	3.0522	2.5033	1.3595	2.4367	3.6124	4.2952	4.3067	3.6680	1.0874	2.1402	3.4453	4.0897	4.0650	2.7061	4.4237	5.2613	5.2823	4.5123
C2	1.4366		1.3547	2.4854	3.0846	3.0995	2.5258	3.8226	4.9589	5.4497	5.1902	4.3067	2.1391	1.0858	2.0936	3.3835	4.1445	4.0952	5.8294	6.4307	6.0512	4.9133
C3	2.5014	1.3547		1.4406	2.5039	3.1195	3.1493	4.5733	5.6630	5.9856	5.4497	4.2952	3.3882	2.0870	1.0851	2.1488	3.4475	4.9375	6.6115	7.0172	6.2168	4.6175
C4	3.0617	2.4854	1.4406		1.3486	2.5259	3.1115	4.4664	5.4494	5.6630	4.9589	3.6124	4.0843	3.4319	2.1553	1.0869	2.0864	4.9250	6.4229	6.7280	5.6842	3.7161
C5	3.0522	3.0846	2.5039	1.3486		1.4716	2.5038	3.6744	4.4664	4.5733	3.8226	2.4367	4.0935	4.1562	3.4078	2.0761	1.0869	4.2870	5.4490	5.6347	4.5631	2.5601
C6	2.5033	3.0995	3.1195	2.5259	1.4716		1.4695	2.5038	3.1115	3.1493	2.5258	1.3595	3.4470	4.1331	4.1556	3.4648	2.1713	3.3554	4.1529	4.2168	3.4131	2.0758
C7	1.3595	2.5258	3.1493	3.1115	2.5038	1.4695		1.4716	2.5259	3.1195	3.0995	2.5033	2.0758	3.4131	4.2168	4.1529	3.3554	2.1713	3.4648	4.1556	4.1331	3.4470
C8	2.4367	3.8226	4.5733	4.4664	3.6744	2.5038	1.4716		1.3486	2.5039	3.0846	3.0522	2.5601	4.5631	5.6347	5.4490	4.2870	1.0869	2.0761	3.4078	4.1562	4.0935
C9	3.6124	4.9589	5.6630	5.4494	4.4664	3.1115	2.5259	1.3486		1.4406	2.4854	3.0617	3.7161	5.6842	6.7280	6.4229	4.9250	2.0864	1.0869	2.1553	3.4319	4.0843
C10	4.2952	5.4497	5.9856	5.6630	4.5733	3.1493	3.1195	2.5039	1.4406		1.3547	2.5014	4.6175	6.2168	7.0172	6.6115	4.9375	3.4475	2.1488	1.0851	2.0870	3.3882
C11	4.3067	5.1902	5.4497	4.9589	3.8226	2.5258	3.0995	3.0846	2.4854	1.3547		1.4366	4.9133	6.0512	6.4307	5.8294	4.0952	4.1445	3.3835	2.0936	1.0858	2.1391
C12	3.6680	4.3067	4.2952	3.6124	2.4367	1.3595	2.5033	3.0522	3.0617	2.5014	1.4366		4.5123	5.2823	5.2613	4.4237	2.7061	4.0650	4.0897	3.4453	2.1402	1.0874
H13	1.0874	2.1391	3.3882	4.0843	4.0935	3.4470	2.0758	2.5601	3.7161	4.6175	4.9133	4.5123		2.3838	4.2062	5.0697	5.0664	2.4927	4.3180	5.4743	5.9097	5.4436
H14	2.1402	1.0858	2.0870	3.4319	4.1562	4.1331	3.4131	4.5631	5.6842	6.2168	6.0512	5.2823	2.3838		2.3555	4.2068	5.2106	4.7183	6.4823	7.1325	6.8859	5.9097
H15	3.4453	2.0936	1.0851	2.1553	3.4078	4.1556	4.2168	5.6347	6.7280	7.0172	6.4307	5.2613	4.2062	2.3555		2.4135	4.2334	5.9557	7.6736	8.0319	7.1325	5.4743
H16	4.0897	3.3835	2.1488	1.0869	2.0761	3.4648	4.1529	5.4490	6.4229	6.6115	5.8294	4.4237	5.0697	4.2068	2.4135		2.3364	5.8495	7.3770	7.6736	6.4823	4.3180
H17	4.0650	4.1445	3.4475	2.0864	1.0869	2.1713	3.3554	4.2870	4.9250	4.9375	4.0952	2.7061	5.0664	5.2106	4.2334	2.3364		4.8793	5.8495	5.9557	4.7183	2.4927
H18	2.7061	4.0952	4.9375	4.9250	4.2870	3.3554	2.1713	1.0869	2.0864	3.4475	4.1445	4.0650	2.4927	4.7183	5.9557	5.8495	4.8793		2.3364	4.2334	5.2106	5.0664
H19	4.4237	5.8294	6.6115	6.4229	5.4490	4.1529	3.4648	2.0761	1.0869	2.1488	3.3835	4.0897	4.3180	6.4823	7.6736	7.3770	5.8495	2.3364		2.4135	4.2068	5.0697
H20	5.2613	6.4307	7.0172	6.7280	5.6347	4.2168	4.1556	3.4078	2.1553	1.0851	2.0936	3.4453	5.4743	7.1325	8.0319	7.6736	5.9557	4.2334	2.4135		2.3555	4.2062
H21	5.2823	6.0512	6.2168	5.6842	4.5631	3.4131	4.1331	4.1562	3.4319	2.0870	1.0858	2.1402	5.9097	6.8859	7.1325	6.4823	4.7183	5.2106	4.2068	2.3555		2.3838
H22	4.5123	4.9133	4.6175	3.7161	2.5601	2.0758	3.4470	4.0935	4.0843	3.3882	2.1391	1.0874	5.4436	5.9097	5.4743	4.3180	2.4927	5.0664	5.0697	4.2062	2.3838

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.282	C1	C2	H14	115.386
C1	C7	C6	124.423	C1	C7	C8	118.732
C2	C1	C7	129.179	C2	C1	H13	115.187
C2	C3	C4	125.501	C2	C3	H15	117.782
C3	C2	H14	117.119	C3	C4	C5	127.695
C3	C4	H16	115.755	C4	C3	H15	116.449
C4	C5	C6	127.125	C4	C5	H17	117.489
C5	C4	H16	116.547	C5	C6	C7	116.713
C5	C6	C12	118.732	C6	C5	H17	115.303
C6	C7	C8	116.713	C6	C12	C11	129.179
C6	C12	H22	115.616	C7	C1	H13	115.616
C7	C6	C12	124.423	C7	C8	C9	127.125
C7	C8	H18	115.303	C8	C9	C10	127.695
C8	C9	H19	116.547	C9	C8	H18	117.489
C9	C10	C11	125.501	C9	C10	H20	116.449
C10	C9	H19	115.755	C10	C11	C12	127.282
C10	C11	H21	117.119	C11	C10	H20	117.782
C11	C12	H22	115.187	C12	C11	H21	115.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.087
3	C	-0.227
4	C	-0.111
5	C	-0.568
6	C	0.479
7	C	0.479
8	C	-0.568
9	C	-0.111
10	C	-0.227
11	C	-0.087
12	C	-0.215
13	H	0.142
14	H	0.145
15	H	0.144
16	H	0.146
17	H	0.152
18	H	0.152
19	H	0.146
20	H	0.144
21	H	0.145
22	H	0.142

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	0.254	0.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.426	-1.008	0.000
y	-1.008	-62.829	0.000
z	0.000	0.000	-73.675

Traceless
	x	y	z
x	3.826	-1.008	0.000
y	-1.008	6.222	0.000
z	0.000	0.000	-10.048

Polar
3z²-r²	-20.095
x²-y²	-1.597
xy	-1.008
xz	0.000
yz	0.000

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

	x	y	z
x	20.841	0.152	0.000
y	0.152	32.039	0.000
z	0.000	0.000	13.529

<r²> (average value of r²) Å²

<r²>	542.932
(<r²>)^1/2	23.301

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)