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	-235.628459
Energy at 298.15K	-235.641653
HF Energy	-235.628459
Nuclear repulsion energy	245.502702

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'	3037	3014	131.25
2	A'	3022	3000	34.70
3	A'	3017	2994	36.65
4	A'	2987	2964	11.78
5	A'	2971	2948	10.11
6	A'	2964	2941	18.43
7	A'	2952	2930	37.82
8	A'	2949	2927	36.12
9	A'	1507	1495	10.35
10	A'	1504	1493	0.42
11	A'	1498	1486	1.19
12	A'	1416	1406	4.39
13	A'	1414	1403	0.14
14	A'	1356	1346	0.07
15	A'	1341	1330	11.72
16	A'	1260	1250	2.14
17	A'	1232	1223	0.25
18	A'	1187	1178	0.70
19	A'	1095	1087	0.27
20	A'	1028	1020	1.82
21	A'	958	950	1.15
22	A'	921	914	1.22
23	A'	845	839	0.92
24	A'	768	762	1.00
25	A'	637	632	1.29
26	A'	429	426	0.25
27	A'	316	314	0.08
28	A'	74	74	0.02
29	A"	3029	3006	17.88
30	A"	3021	2998	36.95
31	A"	3018	2995	37.20
32	A"	2973	2951	78.62
33	A"	1505	1494	2.29
34	A"	1502	1491	1.53
35	A"	1482	1471	2.84
36	A"	1274	1264	1.04
37	A"	1266	1257	0.62
38	A"	1212	1203	0.36
39	A"	1132	1123	1.37
40	A"	1115	1107	0.12
41	A"	995	987	3.91
42	A"	871	864	0.01
43	A"	866	859	0.17
44	A"	809	803	0.09
45	A"	374	371	0.01
46	A"	253	251	0.22
47	A"	242	240	0.02
48	A"	225	224	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35922.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35649.6 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
0.25724	0.07417	0.06707

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	0.216	0.062	1.105
C2	0.216	0.062	-1.105
C3	-0.659	0.775	0.000
C4	0.811	-0.901	0.000
C5	-0.720	2.312	0.000
C6	0.216	-2.325	0.000
H7	0.978	0.739	1.529
H8	-0.325	-0.420	1.937
H9	0.978	0.739	-1.529
H10	-0.325	-0.420	-1.937
H11	-1.686	0.365	0.000
H12	1.913	-0.965	0.000
H13	0.296	2.747	0.000
H14	-0.889	-2.298	0.000
H15	-1.249	2.693	-0.892
H16	-1.249	2.693	0.892
H17	0.537	-2.891	-0.893
H18	0.537	-2.891	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2104	1.5802	1.5822	2.6757	2.6302	1.1039	1.1031	2.8248	3.1271	2.2206	2.2708	2.9045	2.8305	3.6141	3.0194	3.5798	2.9776
C2	2.2104		1.5802	1.5822	2.6757	2.6302	2.8248	3.1271	1.1039	1.1031	2.2206	2.2708	2.9045	2.8305	3.0194	3.6141	2.9776	3.5798
C3	1.5802	1.5802		2.2302	1.5376	3.2213	2.2406	2.3003	2.2406	2.3003	1.1052	3.1061	2.1909	3.0819	2.1962	2.1962	3.9584	3.9584
C4	1.5822	1.5822	2.2302		3.5593	1.5427	2.2491	2.2965	2.2491	2.2965	2.7999	1.1042	3.6844	2.2000	4.2383	4.2383	2.1977	2.1977
C5	2.6757	2.6757	1.5376	3.5593		4.7300	2.7737	3.3718	2.7737	3.3718	2.1726	4.2038	1.1055	4.6128	1.1054	1.1054	5.4262	5.4262
C6	2.6302	2.6302	3.2213	1.5427	4.7300		3.5081	2.7699	3.5081	2.7699	3.2947	2.1747	5.0722	1.1054	5.3033	5.3033	1.1051	1.1051
H7	1.1039	2.8248	2.2406	2.2491	2.7737	3.5081		1.7908	3.0586	3.8800	3.0940	2.4736	2.6141	3.8791	3.8265	3.0304	4.3862	3.7114
H8	1.1031	3.1271	2.3003	2.2965	3.3718	2.7699	1.7908		3.8800	3.8735	2.4939	3.0098	3.7637	2.7561	4.3070	3.4114	3.8545	2.8173
H9	2.8248	1.1039	2.2406	2.2491	2.7737	3.5081	3.0586	3.8800		1.7908	3.0940	2.4736	2.6141	3.8791	3.0304	3.8265	3.7114	4.3862
H10	3.1271	1.1031	2.3003	2.2965	3.3718	2.7699	3.8800	3.8735	1.7908		2.4939	3.0098	3.7637	2.7561	3.4114	4.3070	2.8173	3.8545
H11	2.2206	2.2206	1.1052	2.7999	2.1726	3.2947	3.0940	2.4939	3.0940	2.4939		3.8372	3.0983	2.7802	2.5310	2.5310	4.0426	4.0426
H12	2.2708	2.2708	3.1061	1.1042	4.2038	2.1747	2.4736	3.0098	2.4736	3.0098	3.8372		4.0488	3.1031	4.9175	4.9175	2.5297	2.5297
H13	2.9045	2.9045	2.1909	3.6844	1.1055	5.0722	2.6141	3.7637	2.6141	3.7637	3.0983	4.0488		5.1821	1.7854	1.7854	5.7129	5.7129
H14	2.8305	2.8305	3.0819	2.2000	4.6128	1.1054	3.8791	2.7561	3.8791	2.7561	2.7802	3.1031	5.1821		5.0833	5.0833	1.7842	1.7842
H15	3.6141	3.0194	2.1962	4.2383	1.1054	5.3033	3.8265	4.3070	3.0304	3.4114	2.5310	4.9175	1.7854	5.0833		1.7846	5.8629	6.1287
H16	3.0194	3.6141	2.1962	4.2383	1.1054	5.3033	3.0304	3.4114	3.8265	4.3070	2.5310	4.9175	1.7854	5.0833	1.7846		6.1287	5.8629
H17	3.5798	2.9776	3.9584	2.1977	5.4262	1.1051	4.3862	3.8545	3.7114	2.8173	4.0426	2.5297	5.7129	1.7842	5.8629	6.1287		1.7864
H18	2.9776	3.5798	3.9584	2.1977	5.4262	1.1051	3.7114	2.8173	4.3862	3.8545	4.0426	2.5297	5.7129	1.7842	6.1287	5.8629	1.7864

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	88.761	C1	C3	C5	118.226
C1	C3	H11	110.316	C1	C4	C2	88.614
C1	C4	C6	114.632	C1	C4	H12	114.232
C2	C3	C5	118.226	C2	C3	H11	110.316
C2	C4	C6	114.632	C2	C4	H12	114.232
C3	C1	C4	89.693	C3	C1	H7	111.962
C3	C1	H8	116.911	C3	C2	C4	89.693
C3	C2	H9	111.962	C3	C2	H10	116.911
C3	C5	H13	110.917	C3	C5	H15	111.339
C3	C5	H16	111.339	C4	C1	H7	112.494
C4	C1	H8	116.429	C4	C2	H9	112.494
C4	C2	H10	116.429	C4	C6	H14	111.295
C4	C6	H17	111.123	C4	C6	H18	111.123
C5	C3	H11	109.504	C6	C4	H12	109.381
H7	C1	H8	108.477	H9	C2	H10	108.477
H13	C5	H15	107.709	H13	C5	H16	107.709
H14	C6	H17	107.638	H14	C6	H18	107.638
H15	C5	H16	107.652	H17	C6	H18	107.852

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.215
2	C	-0.215
3	C	-0.058
4	C	-0.072
5	C	-0.374
6	C	-0.368
7	H	0.104
8	H	0.103
9	H	0.104
10	H	0.103
11	H	0.099
12	H	0.094
13	H	0.113
14	H	0.116
15	H	0.116
16	H	0.116
17	H	0.116
18	H	0.116

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

	x	y	z	Total
	-0.030	0.002	0.000	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.636	0.233	0.000
y	0.233	-40.421	0.000
z	0.000	0.000	-40.388

Traceless
	x	y	z
x	0.768	0.233	0.000
y	0.233	-0.409	0.000
z	0.000	0.000	-0.359

Polar
3z²-r²	-0.718
x²-y²	0.785
xy	0.233
xz	0.000
yz	0.000

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

	x	y	z
x	8.586	-0.513	0.000
y	-0.513	10.346	0.000
z	0.000	0.000	8.979

<r²> (average value of r²) Å²

<r²>	198.386
(<r²>)^1/2	14.085

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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)