CCCBDB calculation results Page

using model chemistry: PBEPBE/6-311G*

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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-235.547219
Energy at 298.15K	-235.560420
HF Energy	-235.547219
Nuclear repulsion energy	248.316035

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2997	140.01
2	A'	3022	2991	15.48
3	A'	3018	2986	34.10
4	A'	2983	2952	17.92
5	A'	2969	2939	9.67
6	A'	2966	2935	11.26
7	A'	2953	2923	42.87
8	A'	2953	2922	25.33
9	A'	1470	1455	13.87
10	A'	1465	1450	3.61
11	A'	1455	1440	0.81
12	A'	1374	1359	10.58
13	A'	1370	1356	2.14
14	A'	1343	1329	0.46
15	A'	1322	1309	9.59
16	A'	1235	1222	4.77
17	A'	1221	1208	0.41
18	A'	1167	1155	0.21
19	A'	1113	1102	0.26
20	A'	1026	1015	0.50
21	A'	939	929	1.13
22	A'	921	911	0.88
23	A'	849	840	1.15
24	A'	788	779	1.18
25	A'	629	623	1.77
26	A'	417	412	0.11
27	A'	316	313	0.12
28	A'	88	87	0.01
29	A"	3026	2994	42.13
30	A"	3023	2992	31.29
31	A"	3019	2987	10.14
32	A"	2966	2935	87.33
33	A"	1467	1452	5.87
34	A"	1465	1450	1.12
35	A"	1434	1419	5.90
36	A"	1250	1237	0.29
37	A"	1231	1218	0.00
38	A"	1186	1174	0.06
39	A"	1112	1100	0.57
40	A"	1099	1088	0.01
41	A"	973	962	4.07
42	A"	890	881	0.00
43	A"	882	873	0.01
44	A"	786	778	0.28
45	A"	366	363	0.01
46	A"	254	251	0.10
47	A"	251	248	0.01
48	A"	232	229	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35654.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 35284.0 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 PBEPBE/6-311G*

A	B	C
0.25821	0.07633	0.06955

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.082	1.086
C2	0.252	0.082	-1.086
C3	-0.661	0.725	0.000
C4	0.847	-0.867	0.000
C5	-0.847	2.238	0.000
C6	0.252	-2.275	0.000
H7	0.999	0.799	1.464
H8	-0.241	-0.392	1.950
H9	0.999	0.799	-1.464
H10	-0.241	-0.392	-1.950
H11	-1.649	0.235	0.000
H12	1.947	-0.936	0.000
H13	0.127	2.754	0.000
H14	-0.850	-2.247	0.000
H15	-1.403	2.574	-0.890
H16	-1.403	2.574	0.890
H17	0.570	-2.840	-0.890
H18	0.570	-2.840	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1717	1.5573	1.5599	2.6519	2.5948	1.1021	1.1017	2.7520	3.1115	2.1943	2.2556	2.8867	2.7963	3.5850	2.9981	3.5421	2.9463
C2	2.1717		1.5573	1.5599	2.6519	2.5948	2.7520	3.1115	1.1021	1.1017	2.1943	2.2556	2.8867	2.7963	2.9981	3.5850	2.9463	3.5421
C3	1.5573	1.5573		2.1924	1.5240	3.1354	2.2140	2.2854	2.2140	2.2854	1.1029	3.0914	2.1765	2.9784	2.1822	2.1822	3.8755	3.8755
C4	1.5599	1.5599	2.1924		3.5362	1.5286	2.2228	2.2829	2.2228	2.2829	2.7282	1.1019	3.6913	2.1878	4.2065	4.2065	2.1829	2.1829
C5	2.6519	2.6519	1.5240	3.5362		4.6440	2.7600	3.3286	2.7600	3.3286	2.1571	4.2277	1.1022	4.4850	1.1020	1.1020	5.3466	5.3466
C6	2.5948	2.5948	3.1354	1.5286	4.6440		3.4854	2.7550	3.4854	2.7550	3.1482	2.1600	5.0300	1.1023	5.2001	5.2001	1.1018	1.1018
H7	1.1021	2.7520	2.2140	2.2228	2.7600	3.4854		1.7863	2.9282	3.8221	3.0772	2.4601	2.5931	3.8524	3.8026	3.0414	4.3556	3.7092
H8	1.1017	3.1115	2.2854	2.2829	3.3286	2.7550	1.7863		3.8221	3.8991	2.4847	2.9809	3.7189	2.7595	4.2668	3.3569	3.8366	2.7889
H9	2.7520	1.1021	2.2140	2.2228	2.7600	3.4854	2.9282	3.8221		1.7863	3.0772	2.4601	2.5931	3.8524	3.0414	3.8026	3.7092	4.3556
H10	3.1115	1.1017	2.2854	2.2829	3.3286	2.7550	3.8221	3.8991	1.7863		2.4847	2.9809	3.7189	2.7595	3.3569	4.2668	2.7889	3.8366
H11	2.1943	2.1943	1.1029	2.7282	2.1571	3.1482	3.0772	2.4847	3.0772	2.4847		3.7814	3.0819	2.6078	2.5144	2.5144	3.8955	3.8955
H12	2.2556	2.2556	3.0914	1.1019	4.2277	2.1600	2.4601	2.9809	2.4601	2.9809	3.7814		4.1138	3.0892	4.9329	4.9329	2.5131	2.5131
H13	2.8867	2.8867	2.1765	3.6913	1.1022	5.0300	2.5931	3.7189	2.5931	3.7189	3.0819	4.1138		5.0958	1.7795	1.7795	5.6820	5.6820
H14	2.7963	2.7963	2.9784	2.1878	4.4850	1.1023	3.8524	2.7595	3.8524	2.7595	2.6078	3.0892	5.0958		4.9339	4.9339	1.7780	1.7780
H15	3.5850	2.9981	2.1822	4.2065	1.1020	5.2001	3.8026	4.2668	3.0414	3.3569	2.5144	4.9329	1.7795	4.9339		1.7790	5.7630	6.0315
H16	2.9981	3.5850	2.1822	4.2065	1.1020	5.2001	3.0414	3.3569	3.8026	4.2668	2.5144	4.9329	1.7795	4.9339	1.7790		6.0315	5.7630
H17	3.5421	2.9463	3.8755	2.1829	5.3466	1.1018	4.3556	3.8366	3.7092	2.7889	3.8955	2.5131	5.6820	1.7780	5.7630	6.0315		1.7804
H18	2.9463	3.5421	3.8755	2.1829	5.3466	1.1018	3.7092	2.7889	4.3556	3.8366	3.8955	2.5131	5.6820	1.7780	6.0315	5.7630	1.7804

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	88.416	C1	C3	C5	118.769
C1	C3	H11	109.976	C1	C4	C2	88.230
C1	C4	C6	114.305	C1	C4	H12	114.767
C2	C3	C5	118.769	C2	C3	H11	109.976
C2	C4	C6	114.305	C2	C4	H12	114.767
C3	C1	C4	89.387	C3	C1	H7	111.574
C3	C1	H8	117.493	C3	C2	C4	89.387
C3	C2	H9	111.574	C3	C2	H10	117.493
C3	C5	H13	110.918	C3	C5	H15	111.388
C3	C5	H16	111.388	C4	C1	H7	112.091
C4	C1	H8	117.075	C4	C2	H9	112.091
C4	C2	H10	117.075	C4	C6	H14	111.497
C4	C6	H17	111.133	C4	C6	H18	111.133
C5	C3	H11	109.360	C6	C4	H12	109.321
H7	C1	H8	108.303	H9	C2	H10	108.303
H13	C5	H15	107.662	H13	C5	H16	107.662
H14	C6	H17	107.549	H14	C6	H18	107.549
H15	C5	H16	107.640	H17	C6	H18	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	C	-0.387
3	C	-0.224
4	C	-0.239
5	C	-0.626
6	C	-0.633
7	H	0.207
8	H	0.206
9	H	0.207
10	H	0.206
11	H	0.202
12	H	0.198
13	H	0.203
14	H	0.210
15	H	0.214
16	H	0.214
17	H	0.215
18	H	0.215

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

	x	y	z	Total
	-0.018	-0.003	0.000	0.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.971	0.369	0.000
y	0.369	-41.208	0.000
z	0.000	0.000	-40.877

Traceless
	x	y	z
x	1.072	0.369	0.000
y	0.369	-0.784	0.000
z	0.000	0.000	-0.288

Polar
3z²-r²	-0.575
x²-y²	1.237
xy	0.369
xz	0.000
yz	0.000

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

	x	y	z
x	9.384	-0.702	0.000
y	-0.702	11.440	0.000
z	0.000	0.000	9.841

<r²> (average value of r²) Å²

<r²>	193.992
(<r²>)^1/2	13.928

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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