CCCBDB calculation results Page

using model chemistry: LSDA/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at LSDA/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-233.261948
Energy at 298.15K	-233.275339
HF Energy	-233.261948
Nuclear repulsion energy	250.390038

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3021	33.79
2	A'	3057	3002	32.71
3	A'	3049	2995	18.64
4	A'	3029	2974	8.13
5	A'	3012	2957	8.14
6	A'	3001	2947	1.33
7	A'	2973	2919	17.18
8	A'	2969	2916	18.43
9	A'	1497	1470	18.34
10	A'	1492	1465	7.26
11	A'	1465	1439	1.31
12	A'	1398	1372	27.54
13	A'	1391	1366	6.67
14	A'	1349	1324	0.05
15	A'	1319	1296	3.77
16	A'	1254	1232	11.28
17	A'	1223	1201	11.82
18	A'	1191	1170	2.05
19	A'	1134	1113	0.16
20	A'	1043	1024	0.28
21	A'	964	946	3.02
22	A'	948	931	4.15
23	A'	864	848	3.08
24	A'	811	797	2.77
25	A'	657	645	3.20
26	A'	424	417	0.31
27	A'	325	319	0.21
28	A'	126	124	0.03
29	A"	3072	3017	10.36
30	A"	3055	3000	15.37
31	A"	3053	2998	13.37
32	A"	2999	2945	32.28
33	A"	1495	1468	4.94
34	A"	1494	1467	4.52
35	A"	1443	1417	14.37
36	A"	1250	1227	0.10
37	A"	1246	1224	0.01
38	A"	1195	1174	0.31
39	A"	1118	1098	0.00
40	A"	1114	1094	1.91
41	A"	995	977	10.51
42	A"	900	884	0.04
43	A"	882	866	0.04
44	A"	793	779	0.59
45	A"	374	367	0.01
46	A"	276	271	0.45
47	A"	262	257	0.05
48	A"	231	226	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36143.1 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 35492.6 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 LSDA/3-21G*

A	B	C
0.25091	0.07954	0.07294

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	0.084	1.087
C2	0.255	0.084	-1.087
C3	-0.672	0.697	0.000
C4	0.869	-0.847	0.000
C5	-0.862	2.194	0.000
C6	0.255	-2.229	0.000
H7	0.987	0.828	1.451
H8	-0.230	-0.408	1.947
H9	0.987	0.828	-1.451
H10	-0.230	-0.408	-1.947
H11	-1.650	0.181	0.000
H12	1.970	-0.909	0.000
H13	0.122	2.699	0.000
H14	-0.849	-2.159	0.000
H15	-1.420	2.522	-0.896
H16	-1.420	2.522	0.896
H17	0.565	-2.795	-0.897
H18	0.565	-2.795	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1747	1.5553	1.5575	2.6233	2.5562	1.1047	1.1030	2.7444	3.1121	2.1960	2.2604	2.8347	2.7259	3.5610	2.9639	3.5105	2.9022
C2	2.1747		1.5553	1.5575	2.6233	2.5562	2.7444	3.1121	1.1047	1.1030	2.1960	2.2604	2.8347	2.7259	2.9639	3.5610	2.9022	3.5105
C3	1.5553	1.5553		2.1817	1.5089	3.0699	2.2082	2.2821	2.2082	2.2821	1.1056	3.0924	2.1535	2.8611	2.1656	2.1656	3.8122	3.8122
C4	1.5575	1.5575	2.1817		3.4990	1.5121	2.2192	2.2784	2.2192	2.2784	2.7205	1.1035	3.6234	2.1607	4.1699	4.1699	2.1659	2.1659
C5	2.6233	2.6233	1.5089	3.4990		4.5622	2.7183	3.3106	2.7183	3.3106	2.1621	4.2008	1.1058	4.3527	1.1051	1.1051	5.2663	5.2663
C6	2.5562	2.5562	3.0699	1.5121	4.5622		3.4621	2.7100	3.4621	2.7100	3.0724	2.1646	4.9297	1.1061	5.1166	5.1166	1.1050	1.1050
H7	1.1047	2.7444	2.2082	2.2192	2.7183	3.4621		1.8037	2.9022	3.8151	3.0786	2.4673	2.5205	3.7937	3.7642	2.9950	4.3378	3.6892
H8	1.1030	3.1121	2.2821	2.2784	3.3106	2.7100	1.8037		3.8151	3.8942	2.4808	2.9805	3.6831	2.6905	4.2520	3.3321	3.7975	2.7267
H9	2.7444	1.1047	2.2082	2.2192	2.7183	3.4621	2.9022	3.8151		1.8037	3.0786	2.4673	2.5205	3.7937	2.9950	3.7642	3.6892	4.3378
H10	3.1121	1.1030	2.2821	2.2784	3.3106	2.7100	3.8151	3.8942	1.8037		2.4808	2.9805	3.6831	2.6905	3.3321	4.2520	2.7267	3.7975
H11	2.1960	2.1960	1.1056	2.7205	2.1621	3.0724	3.0786	2.4808	3.0786	2.4808		3.7809	3.0790	2.4730	2.5168	2.5168	3.8171	3.8171
H12	2.2604	2.2604	3.0924	1.1035	4.2008	2.1646	2.4673	2.9805	2.4673	2.9805	3.7809		4.0530	3.0836	4.9054	4.9054	2.5174	2.5174
H13	2.8347	2.8347	2.1535	3.6234	1.1058	4.9297	2.5205	3.6831	2.5205	3.6831	3.0790	4.0530		4.9533	1.7923	1.7923	5.5841	5.5841
H14	2.7259	2.7259	2.8611	2.1607	4.3527	1.1061	3.7937	2.6905	3.7937	2.6905	2.4730	3.0836	4.9533		4.7993	4.7993	1.7914	1.7914
H15	3.5610	2.9639	2.1656	4.1699	1.1051	5.1166	3.7642	4.2520	2.9950	3.3321	2.5168	4.9054	1.7923	4.7993		1.7915	5.6754	5.9518
H16	2.9639	3.5610	2.1656	4.1699	1.1051	5.1166	2.9950	3.3321	3.7642	4.2520	2.5168	4.9054	1.7923	4.7993	1.7915		5.9518	5.6754
H17	3.5105	2.9022	3.8122	2.1659	5.2663	1.1050	4.3378	3.7975	3.6892	2.7267	3.8171	2.5174	5.5841	1.7914	5.6754	5.9518		1.7939
H18	2.9022	3.5105	3.8122	2.1659	5.2663	1.1050	3.6892	2.7267	4.3378	3.7975	3.8171	2.5174	5.5841	1.7914	5.9518	5.6754	1.7939

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	88.717	C1	C3	C5	117.765
C1	C3	H11	110.087	C1	C4	C2	88.558
C1	C4	C6	112.755	C1	C4	H12	115.245
C2	C3	C5	117.765	C2	C3	H11	110.087
C2	C4	C6	112.755	C2	C4	H12	115.245
C3	C1	C4	88.996	C3	C1	H7	111.092
C3	C1	H8	117.279	C3	C2	C4	88.996
C3	C2	H9	111.092	C3	C2	H10	117.279
C3	C5	H13	109.943	C3	C5	H15	110.940
C3	C5	H16	110.940	C4	C1	H7	111.811
C4	C1	H8	116.793	C4	C2	H9	111.811
C4	C2	H10	116.793	C4	C6	H14	110.264
C4	C6	H17	110.749	C4	C6	H18	110.749
C5	C3	H11	110.634	C6	C4	H12	110.736
H7	C1	H8	109.566	H9	C2	H10	109.566
H13	C5	H15	108.318	H13	C5	H16	108.318
H14	C6	H17	108.231	H14	C6	H18	108.231
H15	C5	H16	108.297	H17	C6	H18	108.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.368
3	C	-0.243
4	C	-0.277
5	C	-0.623
6	C	-0.602
7	H	0.208
8	H	0.199
9	H	0.208
10	H	0.199
11	H	0.210
12	H	0.199
13	H	0.203
14	H	0.208
15	H	0.213
16	H	0.213
17	H	0.211
18	H	0.211

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

	x	y	z	Total
	-0.065	0.038	0.000	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.381	0.353	0.000
y	0.353	-39.737	0.000
z	0.000	0.000	-39.930

Traceless
	x	y	z
x	0.453	0.353	0.000
y	0.353	-0.082	0.000
z	0.000	0.000	-0.371

Polar
3z²-r²	-0.742
x²-y²	0.356
xy	0.353
xz	0.000
yz	0.000

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

	x	y	z
x	8.210	-0.579	0.000
y	-0.579	9.686	0.000
z	0.000	0.000	8.446

<r²> (average value of r²) Å²

<r²>	187.605
(<r²>)^1/2	13.697

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: LSDA/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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