CCCBDB calculation results Page

using model chemistry: LSDA/cc-pVTZ

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 LSDA/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at LSDA/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.614649
Energy at 298.15K	-234.627889
HF Energy	-234.614649
Nuclear repulsion energy	252.194157

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3000	59.94
2	A'	3029	2996	23.74
3	A'	3025	2992	13.51
4	A'	2989	2956	20.67
5	A'	2973	2941	13.00
6	A'	2965	2933	2.12
7	A'	2954	2922	18.40
8	A'	2950	2918	25.91
9	A'	1423	1407	12.18
10	A'	1413	1398	6.15
11	A'	1409	1393	2.16
12	A'	1344	1329	2.57
13	A'	1339	1324	22.72
14	A'	1319	1304	0.63
15	A'	1304	1290	5.90
16	A'	1223	1210	9.23
17	A'	1208	1195	1.22
18	A'	1164	1152	0.25
19	A'	1135	1123	0.10
20	A'	1028	1017	0.08
21	A'	932	922	1.75
22	A'	923	913	1.18
23	A'	851	842	1.62
24	A'	806	798	1.56
25	A'	635	628	2.75
26	A'	409	404	0.09
27	A'	318	314	0.18
28	A'	115	114	0.01
29	A"	3037	3004	18.94
30	A"	3035	3002	12.59
31	A"	3027	2994	15.25
32	A"	2966	2934	55.51
33	A"	1416	1400	5.81
34	A"	1414	1398	2.31
35	A"	1383	1368	10.52
36	A"	1233	1220	0.06
37	A"	1217	1204	0.05
38	A"	1172	1159	0.05
39	A"	1102	1090	0.28
40	A"	1084	1073	0.24
41	A"	953	943	4.62
42	A"	901	891	0.08
43	A"	885	876	0.04
44	A"	776	767	0.31
45	A"	358	354	0.00
46	A"	257	254	0.15
47	A"	248	246	0.01
48	A"	221	219	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35449.9 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 35063.5 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 LSDA/cc-pVTZ

A	B	C
0.25823	0.07985	0.07339

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.087	1.070
C2	0.257	0.087	-1.070
C3	-0.659	0.694	0.000
C4	0.852	-0.841	0.000
C5	-0.865	2.179	0.000
C6	0.257	-2.221	0.000
H7	0.989	0.823	1.435
H8	-0.222	-0.395	1.934
H9	0.989	0.823	-1.435
H10	-0.222	-0.395	-1.934
H11	-1.633	0.182	0.000
H12	1.949	-0.907	0.000
H13	0.105	2.699	0.000
H14	-0.843	-2.172	0.000
H15	-1.424	2.504	-0.889
H16	-1.424	2.504	0.889
H17	0.570	-2.785	-0.890
H18	0.570	-2.785	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		2.1398	1.5339	1.5365	2.6038	2.5443	1.0999	1.0992	2.7114	3.0796	2.1740	2.2350	2.8270	2.7311	3.5363	2.9495	3.4917	2.8949
C2	2.1398		1.5339	1.5365	2.6038	2.5443	2.7114	3.0796	1.0999	1.0992	2.1740	2.2350	2.8270	2.7311	2.9495	3.5363	2.8949	3.4917
C3	1.5339	1.5339		2.1546	1.4989	3.0562	2.1889	2.2620	2.1889	2.2620	1.1004	3.0604	2.1457	2.8725	2.1565	2.1565	3.7961	3.7961
C4	1.5365	1.5365	2.1546		3.4743	1.5028	2.2018	2.2568	2.2018	2.2568	2.6877	1.0988	3.6187	2.1549	4.1427	4.1427	2.1568	2.1568
C5	2.6038	2.6038	1.4989	3.4743		4.5411	2.7082	3.2829	2.7082	3.2829	2.1396	4.1762	1.1004	4.3514	1.0996	1.0996	5.2436	5.2436
C6	2.5443	2.5443	3.0562	1.5028	4.5411		3.4441	2.7028	3.4441	2.7028	3.0577	2.1426	4.9231	1.1007	5.0936	5.0936	1.0994	1.0994
H7	1.0999	2.7114	2.1889	2.2018	2.7082	3.4441		1.7882	2.8703	3.7814	3.0567	2.4442	2.5223	3.7926	3.7483	2.9908	4.3131	3.6730
H8	1.0992	3.0796	2.2620	2.2568	3.2829	2.7028	1.7882		3.7814	3.8675	2.4623	2.9523	3.6634	2.6988	4.2209	3.3072	3.7839	2.7257
H9	2.7114	1.0999	2.1889	2.2018	2.7082	3.4441	2.8703	3.7814		1.7882	3.0567	2.4442	2.5223	3.7926	2.9908	3.7483	3.6730	4.3131
H10	3.0796	1.0992	2.2620	2.2568	3.2829	2.7028	3.7814	3.8675	1.7882		2.4623	2.9523	3.6634	2.6988	3.3072	4.2209	2.7257	3.7839
H11	2.1740	2.1740	1.1004	2.6877	2.1396	3.0577	3.0567	2.4623	3.0567	2.4623		3.7439	3.0588	2.4836	2.4949	2.4949	3.8013	3.8013
H12	2.2350	2.2350	3.0604	1.0988	4.1762	2.1426	2.4442	2.9523	2.4442	2.9523	3.7439		4.0504	3.0650	4.8787	4.8787	2.4949	2.4949
H13	2.8270	2.8270	2.1457	3.6187	1.1004	4.9231	2.5223	3.6634	2.5223	3.6634	3.0588	4.0504		4.9629	1.7795	1.7795	5.5759	5.5759
H14	2.7311	2.7311	2.8725	2.1549	4.3514	1.1007	3.7926	2.6988	3.7926	2.6988	2.4836	3.0650	4.9629		4.7953	4.7953	1.7784	1.7784
H15	3.5363	2.9495	2.1565	4.1427	1.0996	5.0936	3.7483	4.2209	2.9908	3.3072	2.4949	4.8787	1.7795	4.7953		1.7785	5.6524	5.9260
H16	2.9495	3.5363	2.1565	4.1427	1.0996	5.0936	2.9908	3.3072	3.7483	4.2209	2.4949	4.8787	1.7795	4.7953	1.7785		5.9260	5.6524
H17	3.4917	2.8949	3.7961	2.1568	5.2436	1.0994	4.3131	3.7839	3.6730	2.7257	3.8013	2.4949	5.5759	1.7784	5.6524	5.9260		1.7810
H18	2.8949	3.4917	3.7961	2.1568	5.2436	1.0994	3.6730	2.7257	4.3131	3.7839	3.8013	2.4949	5.5759	1.7784	5.9260	5.6524	1.7810

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	88.457	C1	C3	C5	118.299
C1	C3	H11	110.146	C1	C4	C2	88.266
C1	C4	C6	113.673	C1	C4	H12	115.001
C2	C3	C5	118.299	C2	C3	H11	110.146
C2	C4	C6	113.673	C2	C4	H12	115.001
C3	C1	C4	89.130	C3	C1	H7	111.351
C3	C1	H8	117.469	C3	C2	C4	89.130
C3	C2	H9	111.351	C3	C2	H10	117.469
C3	C5	H13	110.330	C3	C5	H15	111.247
C3	C5	H16	111.247	C4	C1	H7	112.199
C4	C1	H8	116.819	C4	C2	H9	112.199
C4	C2	H10	116.819	C4	C6	H14	110.772
C4	C6	H17	111.010	C4	C6	H18	111.010
C5	C3	H11	109.850	C6	C4	H12	109.909
H7	C1	H8	108.805	H9	C2	H10	108.805
H13	C5	H15	107.970	H13	C5	H16	107.970
H14	C6	H17	107.865	H14	C6	H18	107.865
H15	C5	H16	107.944	H17	C6	H18	108.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.214
3	C	-0.088
4	C	-0.076
5	C	-0.353
6	C	-0.366
7	H	0.100
8	H	0.103
9	H	0.100
10	H	0.103
11	H	0.116
12	H	0.111
13	H	0.102
14	H	0.112
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
	-0.039	-0.005	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.036	0.278	0.000
y	0.278	-40.908	0.000
z	0.000	0.000	-40.839

Traceless
	x	y	z
x	0.838	0.278	0.000
y	0.278	-0.470	0.000
z	0.000	0.000	-0.368

Polar
3z²-r²	-0.735
x²-y²	0.872
xy	0.278
xz	0.000
yz	0.000

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

	x	y	z
x	10.039	-0.771	0.000
y	-0.771	12.079	0.000
z	0.000	0.000	10.401

<r²> (average value of r²) Å²

<r²>	187.043
(<r²>)^1/2	13.676

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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