CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-232.860305
Energy at 298.15K	-232.873021
HF Energy	-232.860305
Nuclear repulsion energy	242.767495

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3116	9.66
2	A'	3367	3115	2.38
3	A'	3360	3109	3.83
4	A'	3271	3026	0.61
5	A'	3270	3025	8.57
6	A'	3241	2998	0.00
7	A'	3202	2962	4.61
8	A'	3201	2962	5.04
9	A'	1645	1522	2.25
10	A'	1645	1522	3.09
11	A'	1614	1494	0.00
12	A'	1526	1412	0.97
13	A'	1524	1410	0.47
14	A'	1446	1337	0.02
15	A'	1438	1330	12.42
16	A'	1357	1255	5.13
17	A'	1303	1205	0.00
18	A'	1248	1155	3.11
19	A'	1157	1070	0.00
20	A'	1094	1013	3.26
21	A'	1019	943	0.01
22	A'	950	879	2.84
23	A'	915	847	0.03
24	A'	813	752	1.45
25	A'	692	640	0.01
26	A'	432	400	0.81
27	A'	319	295	0.00
28	A'	19	17	0.00
29	A"	3362	3110	0.49
30	A"	3361	3110	6.11
31	A"	3359	3107	0.02
32	A"	3238	2996	7.87
33	A"	1645	1522	1.96
34	A"	1644	1521	0.61
35	A"	1601	1482	0.03
36	A"	1366	1264	4.74
37	A"	1336	1236	0.00
38	A"	1309	1211	0.01
39	A"	1211	1120	2.98
40	A"	1190	1101	0.00
41	A"	1063	983	3.97
42	A"	975	902	0.00
43	A"	950	879	0.85
44	A"	849	786	0.00
45	A"	384	356	0.00
46	A"	252	233	0.22
47	A"	224	207	0.00
48	A"	211	195	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38981.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 36065.9 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/STO-3G

A	B	C
0.26284	0.07185	0.06411

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.001	1.125
C2	0.019	0.001	-1.125
C3	-0.548	0.979	0.000
C4	0.558	-0.992	0.000
C5	0.019	2.437	0.000
C6	-0.061	-2.429	0.000
H7	0.819	0.449	1.751
H8	-0.759	-0.434	1.786
H9	0.819	0.449	-1.751
H10	-0.759	-0.434	-1.786
H11	-1.660	1.015	0.000
H12	1.668	-1.069	0.000
H13	1.128	2.429	0.000
H14	-1.169	-2.381	0.000
H15	-0.326	2.989	-0.899
H16	-0.326	2.989	0.899
H17	0.263	-2.993	-0.899
H18	0.263	-2.993	0.899

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2493	1.5944	1.5945	2.6833	2.6794	1.1100	1.1100	3.0184	3.0439	2.2609	2.2650	2.8959	2.8896	3.6251	3.0161	3.6222	3.0127
C2	2.2493		1.5944	1.5945	2.6833	2.6794	3.0184	3.0439	1.1100	1.1100	2.2609	2.2650	2.8959	2.8896	3.0161	3.6251	3.0127	3.6222
C3	1.5944	1.5944		2.2603	1.5646	3.4429	2.2836	2.2871	2.2836	2.2871	1.1130	3.0174	2.2154	3.4167	2.2131	2.2131	4.1525	4.1525
C4	1.5945	1.5945	2.2603		3.4718	1.5649	2.2828	2.2880	2.2828	2.2880	2.9915	1.1130	3.4679	2.2161	4.1762	4.1762	2.2132	2.2132
C5	2.6833	2.6833	1.5646	3.4718		4.8675	2.7679	3.4700	2.7679	3.4700	2.2006	3.8749	1.1088	4.9624	1.1096	1.1096	5.5098	5.5098
C6	2.6794	2.6794	3.4429	1.5649	4.8675		3.4820	2.7669	3.4820	2.7669	3.7972	2.2008	5.0014	1.1088	5.4989	5.4989	1.1096	1.1096
H7	1.1100	3.0184	2.2836	2.2828	2.7679	3.4820		1.8082	3.5026	3.9722	3.0873	2.4682	2.6613	3.8760	3.8454	2.9136	4.3793	3.5890
H8	1.1100	3.0439	2.2871	2.2880	3.4700	2.7669	1.8082		3.9722	3.5714	2.4700	3.0796	3.8658	2.6730	4.3721	3.5628	3.8470	2.8945
H9	3.0184	1.1100	2.2836	2.2828	2.7679	3.4820	3.5026	3.9722		1.8082	3.0873	2.4682	2.6613	3.8760	2.9136	3.8454	3.5890	4.3793
H10	3.0439	1.1100	2.2871	2.2880	3.4700	2.7669	3.9722	3.5714	1.8082		2.4700	3.0796	3.8658	2.6730	3.5628	4.3721	2.8945	3.8470
H11	2.2609	2.2609	1.1130	2.9915	2.2006	3.7972	3.0873	2.4700	3.0873	2.4700		3.9270	3.1257	3.4309	2.5468	2.5468	4.5355	4.5355
H12	2.2650	2.2650	3.0174	1.1130	3.8749	2.2008	2.4682	3.0796	2.4682	3.0796	3.9270		3.5389	3.1261	4.6099	4.6099	2.5467	2.5467
H13	2.8959	2.8959	2.2154	3.4679	1.1088	5.0014	2.6613	3.8658	2.6613	3.8658	3.1257	3.5389		5.3296	1.7986	1.7986	5.5632	5.5632
H14	2.8896	2.8896	3.4167	2.2161	4.9624	1.1088	3.8760	2.6730	3.8760	2.6730	3.4309	3.1261	5.3296		5.5094	5.5094	1.7985	1.7985
H15	3.6251	3.0161	2.2131	4.1762	1.1096	5.4989	3.8454	4.3721	2.9136	3.5628	2.5468	4.6099	1.7986	5.5094		1.7980	6.0110	6.2742
H16	3.0161	3.6251	2.2131	4.1762	1.1096	5.4989	2.9136	3.5628	3.8454	4.3721	2.5468	4.6099	1.7986	5.5094	1.7980		6.2742	6.0110
H17	3.6222	3.0127	4.1525	2.2132	5.5098	1.1096	4.3793	3.8470	3.5890	2.8945	4.5355	2.5467	5.5632	1.7985	6.0110	6.2742		1.7981
H18	3.0127	3.6222	4.1525	2.2132	5.5098	1.1096	3.5890	2.8945	4.3793	3.8470	4.5355	2.5467	5.5632	1.7985	6.2742	6.0110	1.7981

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	89.720	C1	C3	C5	116.292
C1	C3	H11	112.023	C1	C4	C2	89.714
C1	C4	C6	115.998	C1	C4	H12	112.341
C2	C3	C5	116.292	C2	C3	H11	112.023
C2	C4	C6	115.998	C2	C4	H12	112.341
C3	C1	C4	90.272	C3	C1	H7	114.014
C3	C1	H8	114.304	C3	C2	C4	90.272
C3	C2	H9	114.014	C3	C2	H10	114.304
C3	C5	H13	110.773	C3	C5	H15	110.541
C3	C5	H16	110.541	C4	C1	H7	113.944
C4	C1	H8	114.365	C4	C2	H9	113.944
C4	C2	H10	114.365	C4	C6	H14	110.802
C4	C6	H17	110.532	C4	C6	H18	110.532
C5	C3	H11	109.387	C6	C4	H12	109.375
H7	C1	H8	109.082	H9	C2	H10	109.082
H13	C5	H15	108.337	H13	C5	H16	108.337
H14	C6	H17	108.329	H14	C6	H18	108.329
H15	C5	H16	108.226	H17	C6	H18	108.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	C	-0.050
4	C	-0.050
5	C	-0.214
6	C	-0.214
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.063
12	H	0.063
13	H	0.069
14	H	0.069
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	-0.001	0.001	0.000	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.611	0.171	0.000
y	0.171	-37.372	0.000
z	0.000	0.000	-37.328

Traceless
	x	y	z
x	0.739	0.171	0.000
y	0.171	-0.403	0.000
z	0.000	0.000	-0.336

Polar
3z²-r²	-0.673
x²-y²	0.761
xy	0.171
xz	0.000
yz	0.000

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

	x	y	z
x	4.517	-0.092	0.000
y	-0.092	5.706	0.000
z	0.000	0.000	4.805

<r²> (average value of r²) Å²

<r²>	201.836
(<r²>)^1/2	14.207

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

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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