CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-235.551912
Energy at 298.15K	-235.565335
HF Energy	-235.551912
Nuclear repulsion energy	249.974601

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	2993	106.27
2	A'	3135	2988	13.32
3	A'	3131	2984	25.25
4	A'	3093	2947	20.64
5	A'	3079	2935	11.36
6	A'	3075	2930	7.99
7	A'	3058	2915	30.72
8	A'	3057	2914	25.21
9	A'	1529	1457	9.89
10	A'	1523	1451	2.34
11	A'	1518	1447	2.18
12	A'	1437	1370	9.55
13	A'	1435	1368	0.69
14	A'	1399	1334	0.45
15	A'	1383	1318	10.32
16	A'	1298	1237	2.10
17	A'	1270	1211	0.46
18	A'	1217	1160	0.25
19	A'	1159	1105	0.29
20	A'	1069	1019	0.28
21	A'	973	927	1.24
22	A'	960	915	1.14
23	A'	881	839	1.39
24	A'	823	784	1.15
25	A'	651	621	1.99
26	A'	428	408	0.14
27	A'	327	312	0.14
28	A'	99	95	0.01
29	A"	3140	2992	32.78
30	A"	3137	2990	24.83
31	A"	3131	2985	9.72
32	A"	3074	2930	65.49
33	A"	1525	1453	4.40
34	A"	1523	1452	0.10
35	A"	1495	1425	3.67
36	A"	1312	1251	0.68
37	A"	1287	1227	0.00
38	A"	1249	1190	0.11
39	A"	1159	1105	0.69
40	A"	1148	1094	0.12
41	A"	1008	961	4.00
42	A"	932	888	0.01
43	A"	923	880	0.00
44	A"	817	778	0.38
45	A"	374	357	0.01
46	A"	261	248	0.17
47	A"	255	243	0.00
48	A"	236	225	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37066.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 35328.0 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 PBE1PBE/6-31G**

A	B	C
0.25947	0.07750	0.07083

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.086	1.078
C2	0.257	0.086	-1.078
C3	-0.660	0.710	0.000
C4	0.851	-0.854	0.000
C5	-0.864	2.212	0.000
C6	0.257	-2.254	0.000
H7	0.995	0.809	1.446
H8	-0.227	-0.387	1.941
H9	0.995	0.809	-1.446
H10	-0.227	-0.387	-1.941
H11	-1.636	0.208	0.000
H12	1.945	-0.922	0.000
H13	0.101	2.735	0.000
H14	-0.840	-2.221	0.000
H15	-1.422	2.538	-0.886
H16	-1.422	2.538	0.886
H17	0.574	-2.815	-0.887
H18	0.574	-2.815	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1566	1.5468	1.5491	2.6343	2.5766	1.0965	1.0964	2.7278	3.0941	2.1816	2.2424	2.8644	2.7726	3.5621	2.9775	3.5188	2.9250
C2	2.1566		1.5468	1.5491	2.6343	2.5766	2.7278	3.0941	1.0965	1.0964	2.1816	2.2424	2.8644	2.7726	2.9775	3.5621	2.9250	3.5188
C3	1.5468	1.5468		2.1745	1.5165	3.1023	2.2004	2.2711	2.2004	2.2711	1.0970	3.0738	2.1638	2.9360	2.1698	2.1698	3.8386	3.8386
C4	1.5491	1.5491	2.1745		3.5133	1.5203	2.2087	2.2685	2.2087	2.2685	2.7037	1.0962	3.6670	2.1736	4.1781	4.1781	2.1701	2.1701
C5	2.6343	2.6343	1.5165	3.5133		4.6048	2.7418	3.3061	2.7418	3.3061	2.1481	4.2087	1.0971	4.4333	1.0968	1.0968	5.3039	5.3039
C6	2.5766	2.5766	3.1023	1.5203	4.6048		3.4665	2.7361	3.4665	2.7361	3.1053	2.1499	4.9917	1.0972	5.1541	5.1541	1.0966	1.0966
H7	1.0965	2.7278	2.2004	2.2087	2.7418	3.4665		1.7798	2.8927	3.7942	3.0617	2.4474	2.5697	3.8257	3.7779	3.0241	4.3309	3.6910
H8	1.0964	3.0941	2.2711	2.2685	3.3061	2.7361	1.7798		3.7942	3.8818	2.4710	2.9612	3.6910	2.7395	4.2399	3.3310	3.8125	2.7653
H9	2.7278	1.0965	2.2004	2.2087	2.7418	3.4665	2.8927	3.7942		1.7798	3.0617	2.4474	2.5697	3.8257	3.0241	3.7779	3.6910	4.3309
H10	3.0941	1.0964	2.2711	2.2685	3.3061	2.7361	3.7942	3.8818	1.7798		2.4710	2.9612	3.6910	2.7395	3.3310	4.2399	2.7653	3.8125
H11	2.1816	2.1816	1.0970	2.7037	2.1481	3.1053	3.0617	2.4710	3.0617	2.4710		3.7546	3.0665	2.5558	2.5020	2.5020	3.8481	3.8481
H12	2.2424	2.2424	3.0738	1.0962	4.2087	2.1499	2.4474	2.9612	2.4474	2.9612	3.7546		4.0960	3.0724	4.9083	4.9083	2.5002	2.5002
H13	2.8644	2.8644	2.1638	3.6670	1.0971	4.9917	2.5697	3.6910	2.5697	3.6910	3.0665	4.0960		5.0445	1.7728	1.7728	5.6409	5.6409
H14	2.7726	2.7726	2.9360	2.1736	4.4333	1.0972	3.8257	2.7395	3.8257	2.7395	2.5558	3.0724	5.0445		4.8753	4.8753	1.7715	1.7715
H15	3.5621	2.9775	2.1698	4.1781	1.0968	5.1541	3.7779	4.2399	3.0241	3.3310	2.5020	4.9083	1.7728	4.8753		1.7727	5.7130	5.9819
H16	2.9775	3.5621	2.1698	4.1781	1.0968	5.1541	3.0241	3.3310	3.7779	4.2399	2.5020	4.9083	1.7728	4.8753	1.7727		5.9819	5.7130
H17	3.5188	2.9250	3.8386	2.1701	5.3039	1.0966	4.3309	3.8125	3.6910	2.7653	3.8481	2.5002	5.6409	1.7715	5.7130	5.9819		1.7744
H18	2.9250	3.5188	3.8386	2.1701	5.3039	1.0966	3.6910	2.7653	4.3309	3.8125	3.8481	2.5002	5.6409	1.7715	5.9819	5.7130	1.7744

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.394	C1	C3	C5	118.622
C1	C3	H11	110.051	C1	C4	C2	88.228
C1	C4	C6	114.157	C1	C4	H12	114.844
C2	C3	C5	118.622	C2	C3	H11	110.051
C2	C4	C6	114.157	C2	C4	H12	114.844
C3	C1	C4	89.237	C3	C1	H7	111.561
C3	C1	H8	117.445	C3	C2	C4	89.237
C3	C2	H9	111.561	C3	C2	H10	117.445
C3	C5	H13	110.750	C3	C5	H15	111.243
C3	C5	H16	111.243	C4	C1	H7	112.064
C4	C1	H8	117.045	C4	C2	H9	112.064
C4	C2	H10	117.045	C4	C6	H14	111.253
C4	C6	H17	111.009	C4	C6	H18	111.009
C5	C3	H11	109.507	C6	C4	H12	109.432
H7	C1	H8	108.505	H9	C2	H10	108.505
H13	C5	H15	107.814	H13	C5	H16	107.814
H14	C6	H17	107.705	H14	C6	H18	107.705
H15	C5	H16	107.821	H17	C6	H18	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.328
3	C	-0.130
4	C	-0.147
5	C	-0.524
6	C	-0.522
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.158
13	H	0.163
14	H	0.167
15	H	0.170
16	H	0.170
17	H	0.171
18	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.022	0.001	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.023	0.368	0.000
y	0.368	-39.967	0.000
z	0.000	0.000	-39.743

Traceless
	x	y	z
x	0.832	0.368	0.000
y	0.368	-0.584	0.000
z	0.000	0.000	-0.248

Polar
3z²-r²	-0.496
x²-y²	0.944
xy	0.368
xz	0.000
yz	0.000

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

	x	y	z
x	8.473	-0.574	0.000
y	-0.574	10.018	0.000
z	0.000	0.000	8.770

<r²> (average value of r²) Å²

<r²>	190.740
(<r²>)^1/2	13.811

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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)