CCCBDB calculation results Page

using model chemistry: HF/CEP-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 HF/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-39.782957
Energy at 298.15K	-39.796688
HF Energy	-39.782957
Nuclear repulsion energy	138.794778

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2963	295.60
2	A'	3267	2945	30.93
3	A'	3263	2941	102.59
4	A'	3242	2922	8.42
5	A'	3223	2905	23.25
6	A'	3215	2898	8.68
7	A'	3188	2874	67.11
8	A'	3186	2872	59.41
9	A'	1641	1479	4.24
10	A'	1631	1470	4.65
11	A'	1628	1468	7.75
12	A'	1557	1404	9.96
13	A'	1555	1402	0.56
14	A'	1506	1358	0.82
15	A'	1497	1350	7.30
16	A'	1421	1281	1.39
17	A'	1362	1228	0.25
18	A'	1309	1180	1.41
19	A'	1214	1094	0.07
20	A'	1137	1025	0.09
21	A'	1051	947	0.57
22	A'	1013	913	1.11
23	A'	935	843	1.29
24	A'	850	766	2.44
25	A'	712	642	1.13
26	A'	467	421	0.20
27	A'	346	312	0.08
28	A'	77	69	0.00
29	A"	3276	2953	26.08
30	A"	3266	2944	108.42
31	A"	3263	2941	46.28
32	A"	3215	2898	137.76
33	A"	1635	1473	2.04
34	A"	1632	1471	0.30
35	A"	1618	1459	9.53
36	A"	1428	1287	1.67
37	A"	1417	1278	0.00
38	A"	1369	1234	0.46
39	A"	1256	1132	2.91
40	A"	1242	1119	0.02
41	A"	1089	982	5.14
42	A"	990	893	0.03
43	A"	968	873	1.75
44	A"	891	803	0.07
45	A"	407	367	0.01
46	A"	279	251	0.11
47	A"	259	234	0.03
48	A"	238	214	0.04

Unscaled Zero Point Vibrational Energy (zpe) 39258.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35387.7 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 HF/CEP-31G

A	B	C
0.26162	0.07535	0.06815

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.060	1.096
C2	0.211	0.060	-1.096
C3	-0.659	0.764	0.000
C4	0.807	-0.889	0.000
C5	-0.702	2.300	0.000
C6	0.211	-2.309	0.000
H7	0.956	0.729	1.526
H8	-0.324	-0.424	1.912
H9	0.956	0.729	-1.526
H10	-0.324	-0.424	-1.912
H11	-1.677	0.375	0.000
H12	1.893	-0.954	0.000
H13	0.307	2.718	0.000
H14	-0.880	-2.281	0.000
H15	-1.221	2.679	-0.883
H16	-1.221	2.679	0.883
H17	0.530	-2.866	-0.883
H18	0.530	-2.866	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1918	1.5668	1.5667	2.6559	2.6101	1.0898	1.0890	2.8067	3.0929	2.2060	2.2484	2.8773	2.8059	3.5817	2.9931	3.5466	2.9507
C2	2.1918		1.5668	1.5667	2.6559	2.6101	2.8067	3.0929	1.0898	1.0890	2.2060	2.2484	2.8773	2.8059	2.9931	3.5817	2.9507	3.5466
C3	1.5668	1.5668		2.2089	1.5368	3.1939	2.2223	2.2756	2.2223	2.2756	1.0894	3.0762	2.1803	3.0530	2.1826	2.1826	3.9205	3.9205
C4	1.5667	1.5667	2.2089		3.5274	1.5402	2.2292	2.2690	2.2292	2.2690	2.7866	1.0883	3.6415	2.1875	4.1976	4.1976	2.1832	2.1832
C5	2.6559	2.6559	1.5368	3.5274		4.6987	2.7466	3.3493	2.7466	3.3493	2.1577	4.1616	1.0918	4.5846	1.0922	1.0922	5.3838	5.3838
C6	2.6101	2.6101	3.1939	1.5402	4.6987		3.4808	2.7376	3.4808	2.7376	3.2820	2.1599	5.0285	1.0922	5.2644	5.2644	1.0917	1.0917
H7	1.0898	2.8067	2.2223	2.2292	2.7466	3.4808		1.7652	3.0524	3.8453	3.0636	2.4576	2.5898	3.8424	3.7874	2.9924	4.3488	3.6770
H8	1.0890	3.0929	2.2756	2.2690	3.3493	2.7376	1.7652		3.8453	3.8235	2.4748	2.9747	3.7319	2.7228	4.2713	3.3902	3.8084	2.7840
H9	2.8067	1.0898	2.2223	2.2292	2.7466	3.4808	3.0524	3.8453		1.7652	3.0636	2.4576	2.5898	3.8424	2.9924	3.7874	3.6770	4.3488
H10	3.0929	1.0890	2.2756	2.2690	3.3493	2.7376	3.8453	3.8235	1.7652		2.4748	2.9747	3.7319	2.7228	3.3902	4.2713	2.7840	3.8084
H11	2.2060	2.2060	1.0894	2.7866	2.1577	3.2820	3.0636	2.4748	3.0636	2.4748		3.8092	3.0701	2.7732	2.5090	2.5090	4.0197	4.0197
H12	2.2484	2.2484	3.0762	1.0883	4.1616	2.1599	2.4576	2.9747	2.4576	2.9747	3.8092		4.0000	3.0747	4.8656	4.8656	2.5087	2.5087
H13	2.8773	2.8773	2.1803	3.6415	1.0918	5.0285	2.5898	3.7319	2.5898	3.7319	3.0701	4.0000		5.1386	1.7650	1.7650	5.6582	5.6582
H14	2.8059	2.8059	3.0530	2.1875	4.5846	1.0922	3.8424	2.7228	3.8424	2.7228	2.7732	3.0747	5.1386		5.0497	5.0497	1.7643	1.7643
H15	3.5817	2.9931	2.1826	4.1976	1.0922	5.2644	3.7874	4.2713	2.9924	3.3902	2.5090	4.8656	1.7650	5.0497		1.7657	5.8151	6.0774
H16	2.9931	3.5817	2.1826	4.1976	1.0922	5.2644	2.9924	3.3902	3.7874	4.2713	2.5090	4.8656	1.7650	5.0497	1.7657		6.0774	5.8151
H17	3.5466	2.9507	3.9205	2.1832	5.3838	1.0917	4.3488	3.8084	3.6770	2.7840	4.0197	2.5087	5.6582	1.7643	5.8151	6.0774		1.7664
H18	2.9507	3.5466	3.9205	2.1832	5.3838	1.0917	3.6770	2.7840	4.3488	3.8084	4.0197	2.5087	5.6582	1.7643	6.0774	5.8151	1.7664

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	88.769	C1	C3	C5	117.684
C1	C3	H11	111.031	C1	C4	C2	88.774
C1	C4	C6	114.296	C1	C4	H12	114.543
C2	C3	C5	117.684	C2	C3	H11	111.031
C2	C4	C6	114.296	C2	C4	H12	114.543
C3	C1	C4	89.647	C3	C1	H7	112.311
C3	C1	H8	116.778	C3	C2	C4	89.647
C3	C2	H9	112.311	C3	C2	H10	116.778
C3	C5	H13	110.949	C3	C5	H15	111.111
C3	C5	H16	111.111	C4	C1	H7	112.870
C4	C1	H8	116.220	C4	C2	H9	112.870
C4	C2	H10	116.220	C4	C6	H14	111.266
C4	C6	H17	110.943	C4	C6	H18	110.943
C5	C3	H11	109.310	C6	C4	H12	109.309
H7	C1	H8	108.228	H9	C2	H10	108.228
H13	C5	H15	107.828	H13	C5	H16	107.828
H14	C6	H17	107.774	H14	C6	H18	107.774
H15	C5	H16	107.862	H17	C6	H18	107.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.357
3	C	0.017
4	C	0.099
5	C	-0.398
6	C	-0.423
7	H	0.118
8	H	0.125
9	H	0.118
10	H	0.125
11	H	0.139
12	H	0.137
13	H	0.111
14	H	0.101
15	H	0.107
16	H	0.107
17	H	0.115
18	H	0.115

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

	x	y	z	Total
	-0.011	0.005	0.000	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.644	0.309	0.000
y	0.309	-41.215	0.000
z	0.000	0.000	-40.768

Traceless
	x	y	z
x	1.347	0.309	0.000
y	0.309	-1.009	0.000
z	0.000	0.000	-0.339

Polar
3z²-r²	-0.677
x²-y²	1.571
xy	0.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.885	-0.612	0.000
y	-0.612	9.598	0.000
z	0.000	0.000	8.487

<r²> (average value of r²) Å²

<r²>	163.569
(<r²>)^1/2	12.789

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

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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