CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.697171
Energy at 298.15K	-235.710332
HF Energy	-235.697171
Nuclear repulsion energy	246.686789

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3002	136.28
2	A'	3019	2996	16.98
3	A'	3014	2991	25.86
4	A'	2978	2955	14.42
5	A'	2966	2943	9.97
6	A'	2961	2938	21.33
7	A'	2954	2931	37.73
8	A'	2952	2930	24.54
9	A'	1479	1467	7.00
10	A'	1475	1464	0.57
11	A'	1469	1458	0.96
12	A'	1388	1377	1.78
13	A'	1384	1374	0.48
14	A'	1345	1335	0.42
15	A'	1326	1316	16.10
16	A'	1245	1235	0.83
17	A'	1220	1211	0.19
18	A'	1168	1159	0.37
19	A'	1088	1080	0.50
20	A'	1015	1007	1.72
21	A'	939	932	1.08
22	A'	914	907	0.59
23	A'	840	833	0.79
24	A'	769	763	0.57
25	A'	625	621	1.51
26	A'	419	416	0.13
27	A'	314	311	0.09
28	A'	84	83	0.01
29	A"	3021	2997	41.53
30	A"	3017	2994	25.34
31	A"	3015	2992	14.11
32	A"	2966	2943	78.82
33	A"	1477	1465	2.34
34	A"	1475	1464	0.07
35	A"	1450	1439	0.66
36	A"	1260	1250	1.60
37	A"	1239	1230	0.06
38	A"	1197	1188	0.18
39	A"	1115	1107	0.53
40	A"	1098	1090	0.01
41	A"	974	967	2.51
42	A"	871	864	0.00
43	A"	868	862	0.02
44	A"	789	783	0.25
45	A"	367	364	0.01
46	A"	252	250	0.11
47	A"	249	247	0.00
48	A"	233	232	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35654.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35380.3 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 BLYP/6-31G**

A	B	C
0.25715	0.07498	0.06812

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	0.077	1.095
C2	0.243	0.077	-1.095
C3	-0.661	0.744	0.000
C4	0.837	-0.881	0.000
C5	-0.815	2.269	0.000
C6	0.243	-2.300	0.000
H7	0.998	0.780	1.485
H8	-0.264	-0.396	1.952
H9	0.998	0.780	-1.485
H10	-0.264	-0.396	-1.952
H11	-1.660	0.275	0.000
H12	1.938	-0.950	0.000
H13	0.170	2.767	0.000
H14	-0.860	-2.277	0.000
H15	-1.365	2.619	-0.890
H16	-1.365	2.619	0.890
H17	0.563	-2.866	-0.891
H18	0.563	-2.866	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1896	1.5687	1.5715	2.6692	2.6166	1.1029	1.1026	2.7784	3.1248	2.2047	2.2639	2.9050	2.8204	3.6041	3.0151	3.5646	2.9672
C2	2.1896		1.5687	1.5715	2.6692	2.6166	2.7784	3.1248	1.1029	1.1026	2.2047	2.2639	2.9050	2.8204	3.0151	3.6041	2.9672	3.5646
C3	1.5687	1.5687		2.2104	1.5328	3.1753	2.2266	2.2952	2.2266	2.2952	1.1039	3.1021	2.1865	3.0274	2.1917	2.1917	3.9147	3.9147
C4	1.5715	1.5715	2.2104		3.5574	1.5378	2.2340	2.2933	2.2340	2.2933	2.7523	1.1031	3.7085	2.1971	4.2302	4.2302	2.1928	2.1928
C5	2.6692	2.6692	1.5328	3.5574		4.6898	2.7766	3.3492	2.7766	3.3492	2.1654	4.2355	1.1036	4.5461	1.1035	1.1035	5.3910	5.3910
C6	2.6166	2.6166	3.1753	1.5378	4.6898		3.5013	2.7736	3.5013	2.7736	3.2024	2.1670	5.0669	1.1033	5.2510	5.2510	1.1032	1.1032
H7	1.1029	2.7784	2.2266	2.2340	2.7766	3.5013		1.7870	2.9700	3.8456	3.0863	2.4659	2.6149	3.8730	3.8221	3.0529	4.3736	3.7195
H8	1.1026	3.1248	2.2952	2.2933	3.3492	2.7736	1.7870		3.8456	3.9042	2.4922	2.9945	3.7418	2.7755	4.2873	3.3808	3.8561	2.8127
H9	2.7784	1.1029	2.2266	2.2340	2.7766	3.5013	2.9700	3.8456		1.7870	3.0863	2.4659	2.6149	3.8730	3.0529	3.8221	3.7195	4.3736
H10	3.1248	1.1026	2.2952	2.2933	3.3492	2.7736	3.8456	3.9042	1.7870		2.4922	2.9945	3.7418	2.7755	3.3808	4.2873	2.8127	3.8561
H11	2.2047	2.2047	1.1039	2.7523	2.1654	3.2024	3.0863	2.4922	3.0863	2.4922		3.8012	3.0912	2.6748	2.5240	2.5240	3.9505	3.9505
H12	2.2639	2.2639	3.1021	1.1031	4.2355	2.1670	2.4659	2.9945	2.4659	2.9945	3.8012		4.1153	3.0969	4.9436	4.9436	2.5215	2.5215
H13	2.9050	2.9050	2.1865	3.7085	1.1036	5.0669	2.6149	3.7418	2.6149	3.7418	3.0912	4.1153		5.1475	1.7810	1.7810	5.7162	5.7162
H14	2.8204	2.8204	3.0274	2.1971	4.5461	1.1033	3.8730	2.7755	3.8730	2.7755	2.6748	3.0969	5.1475		5.0015	5.0015	1.7793	1.7793
H15	3.6041	3.0151	2.1917	4.2302	1.1035	5.2510	3.8221	4.2873	3.0529	3.3808	2.5240	4.9436	1.7810	5.0015		1.7804	5.8140	6.0807
H16	3.0151	3.6041	2.1917	4.2302	1.1035	5.2510	3.0529	3.3808	3.8221	4.2873	2.5240	4.9436	1.7810	5.0015	1.7804		6.0807	5.8140
H17	3.5646	2.9672	3.9147	2.1928	5.3910	1.1032	4.3736	3.8561	3.7195	2.8127	3.9505	2.5215	5.7162	1.7793	5.8140	6.0807		1.7822
H18	2.9672	3.5646	3.9147	2.1928	5.3910	1.1032	3.7195	2.8127	4.3736	3.8561	3.9505	2.5215	5.7162	1.7793	6.0807	5.8140	1.7822

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	88.516	C1	C3	C5	118.764
C1	C3	H11	109.945	C1	C4	C2	88.321
C1	C4	C6	114.606	C1	C4	H12	114.519
C2	C3	C5	118.764	C2	C3	H11	109.945
C2	C4	C6	114.606	C2	C4	H12	114.519
C3	C1	C4	89.483	C3	C1	H7	111.719
C3	C1	H8	117.386	C3	C2	C4	89.483
C3	C2	H9	111.719	C3	C2	H10	117.386
C3	C5	H13	111.020	C3	C5	H15	111.438
C3	C5	H16	111.438	C4	C1	H7	112.118
C4	C1	H8	117.010	C4	C2	H9	112.118
C4	C2	H10	117.010	C4	C6	H14	111.528
C4	C6	H17	111.191	C4	C6	H18	111.191
C5	C3	H11	109.345	C6	C4	H12	109.177
H7	C1	H8	108.243	H9	C2	H10	108.243
H13	C5	H15	107.599	H13	C5	H16	107.599
H14	C6	H17	107.491	H14	C6	H18	107.491
H15	C5	H16	107.553	H17	C6	H18	107.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	C	-0.020
4	C	-0.039
5	C	-0.288
6	C	-0.282
7	H	0.071
8	H	0.070
9	H	0.071
10	H	0.070
11	H	0.066
12	H	0.060
13	H	0.084
14	H	0.087
15	H	0.088
16	H	0.088
17	H	0.087
18	H	0.087

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

	x	y	z	Total
	-0.028	0.001	0.000	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.502	0.261	0.000
y	0.261	-40.333	0.000
z	0.000	0.000	-40.199

Traceless
	x	y	z
x	0.764	0.261	0.000
y	0.261	-0.482	0.000
z	0.000	0.000	-0.282

Polar
3z²-r²	-0.564
x²-y²	0.831
xy	0.261
xz	0.000
yz	0.000

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

	x	y	z
x	8.778	-0.601	0.000
y	-0.601	10.645	0.000
z	0.000	0.000	9.143

<r²> (average value of r²) Å²

<r²>	196.399
(<r²>)^1/2	14.014

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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