CCCBDB calculation results Page

using model chemistry: LSDA/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-234.546056
Energy at 298.15K	-234.559283
HF Energy	-234.546056
Nuclear repulsion energy	251.180351

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3002	55.68
2	A'	3045	2999	30.39
3	A'	3039	2993	24.79
4	A'	2997	2952	27.01
5	A'	2982	2938	15.97
6	A'	2975	2930	2.58
7	A'	2965	2920	24.49
8	A'	2962	2917	32.58
9	A'	1434	1412	14.72
10	A'	1424	1402	5.30
11	A'	1420	1398	4.07
12	A'	1351	1331	2.44
13	A'	1348	1328	25.84
14	A'	1319	1299	0.24
15	A'	1306	1287	8.69
16	A'	1224	1206	8.95
17	A'	1208	1190	1.46
18	A'	1163	1146	0.26
19	A'	1136	1119	0.14
20	A'	1030	1015	0.09
21	A'	930	916	2.04
22	A'	925	911	1.04
23	A'	852	840	1.87
24	A'	807	794	1.80
25	A'	632	623	3.07
26	A'	415	409	0.08
27	A'	320	316	0.18
28	A'	115	113	0.01
29	A"	3055	3009	22.04
30	A"	3053	3007	16.58
31	A"	3038	2993	15.73
32	A"	2975	2930	68.56
33	A"	1427	1406	6.73
34	A"	1425	1403	2.91
35	A"	1393	1372	10.72
36	A"	1238	1219	0.09
37	A"	1216	1198	0.05
38	A"	1176	1158	0.04
39	A"	1103	1086	0.22
40	A"	1085	1068	0.33
41	A"	955	941	4.82
42	A"	902	889	0.07
43	A"	888	875	0.04
44	A"	780	768	0.34
45	A"	360	354	0.00
46	A"	258	254	0.11
47	A"	252	248	0.04
48	A"	225	222	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35586.3 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 35052.5 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/6-31+G**

A	B	C
0.25668	0.07909	0.07270

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.258	0.087	1.073
C2	0.258	0.087	-1.073
C3	-0.660	0.699	0.000
C4	0.853	-0.845	0.000
C5	-0.867	2.190	0.000
C6	0.258	-2.232	0.000
H7	0.994	0.824	1.441
H8	-0.225	-0.396	1.941
H9	0.994	0.824	-1.441
H10	-0.225	-0.396	-1.941
H11	-1.639	0.186	0.000
H12	1.955	-0.912	0.000
H13	0.106	2.713	0.000
H14	-0.846	-2.187	0.000
H15	-1.428	2.516	-0.893
H16	-1.428	2.516	0.893
H17	0.572	-2.799	-0.894
H18	0.572	-2.799	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1463	1.5387	1.5414	2.6148	2.5557	1.1045	1.1042	2.7214	3.0906	2.1816	2.2432	2.8410	2.7461	3.5507	2.9624	3.5064	2.9084
C2	2.1463		1.5387	1.5414	2.6148	2.5557	2.7214	3.0906	1.1045	1.1042	2.1816	2.2432	2.8410	2.7461	2.9624	3.5507	2.9084	3.5064
C3	1.5387	1.5387		2.1619	1.5054	3.0712	2.1970	2.2704	2.1970	2.2704	1.1051	3.0715	2.1553	2.8913	2.1659	2.1659	3.8139	3.8139
C4	1.5414	1.5414	2.1619		3.4887	1.5094	2.2099	2.2655	2.2099	2.2655	2.6974	1.1039	3.6365	2.1651	4.1597	4.1597	2.1663	2.1663
C5	2.6148	2.6148	1.5054	3.4887		4.5628	2.7210	3.2961	2.7210	3.2961	2.1473	4.1937	1.1046	4.3765	1.1037	1.1037	5.2680	5.2680
C6	2.5557	2.5557	3.0712	1.5094	4.5628		3.4583	2.7157	3.4583	2.7157	3.0735	2.1503	4.9480	1.1049	5.1175	5.1175	1.1035	1.1035
H7	1.1045	2.7214	2.1970	2.2099	2.7210	3.4583		1.7948	2.8822	3.7962	3.0684	2.4528	2.5367	3.8114	3.7650	3.0050	4.3304	3.6881
H8	1.1042	3.0906	2.2704	2.2655	3.2961	2.7157	1.7948		3.7962	3.8824	2.4713	2.9643	3.6799	2.7136	4.2376	3.3207	3.8007	2.7399
H9	2.7214	1.1045	2.1970	2.2099	2.7210	3.4583	2.8822	3.7962		1.7948	3.0684	2.4528	2.5367	3.8114	3.0050	3.7650	3.6881	4.3304
H10	3.0906	1.1042	2.2704	2.2655	3.2961	2.7157	3.7962	3.8824	1.7948		2.4713	2.9643	3.6799	2.7136	3.3207	4.2376	2.7399	3.8007
H11	2.1816	2.1816	1.1051	2.6974	2.1473	3.0735	3.0684	2.4713	3.0684	2.4713		3.7583	3.0710	2.5017	2.5043	2.5043	3.8202	3.8202
H12	2.2432	2.2432	3.0715	1.1039	4.1937	2.1503	2.4528	2.9643	2.4528	2.9643	3.7583		4.0702	3.0777	4.8990	4.8990	2.5041	2.5041
H13	2.8410	2.8410	2.1553	3.6365	1.1046	4.9480	2.5367	3.6799	2.5367	3.6799	3.0710	4.0702		4.9917	1.7854	1.7854	5.6034	5.6034
H14	2.7461	2.7461	2.8913	2.1651	4.3765	1.1049	3.8114	2.7136	3.8114	2.7136	2.5017	3.0777	4.9917		4.8223	4.8223	1.7842	1.7842
H15	3.5507	2.9624	2.1659	4.1597	1.1037	5.1175	3.7650	4.2376	3.0050	3.3207	2.5043	4.8990	1.7854	4.8223		1.7851	5.6788	5.9531
H16	2.9624	3.5507	2.1659	4.1597	1.1037	5.1175	3.0050	3.3207	3.7650	4.2376	2.5043	4.8990	1.7854	4.8223	1.7851		5.9531	5.6788
H17	3.5064	2.9084	3.8139	2.1663	5.2680	1.1035	4.3304	3.8007	3.6881	2.7399	3.8202	2.5041	5.6034	1.7842	5.6788	5.9531		1.7872
H18	2.9084	3.5064	3.8139	2.1663	5.2680	1.1035	3.6881	2.7399	4.3304	3.8007	3.8202	2.5041	5.6034	1.7842	5.9531	5.6788	1.7872

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	88.439	C1	C3	C5	118.397
C1	C3	H11	110.129	C1	C4	C2	88.245
C1	C4	C6	113.797	C1	C4	H12	114.981
C2	C3	C5	118.397	C2	C3	H11	110.129
C2	C4	C6	113.797	C2	C4	H12	114.981
C3	C1	C4	89.157	C3	C1	H7	111.385
C3	C1	H8	117.477	C3	C2	C4	89.157
C3	C2	H9	111.385	C3	C2	H10	117.477
C3	C5	H13	110.395	C3	C5	H15	111.288
C3	C5	H16	111.288	C4	C1	H7	112.221
C4	C1	H8	116.851	C4	C2	H9	112.221
C4	C2	H10	116.851	C4	C6	H14	110.876
C4	C6	H17	111.057	C4	C6	H18	111.057
C5	C3	H11	109.728	C6	C4	H12	109.763
H7	C1	H8	108.710	H9	C2	H10	108.710
H13	C5	H15	107.901	H13	C5	H16	107.901
H14	C6	H17	107.784	H14	C6	H18	107.784
H15	C5	H16	107.928	H17	C6	H18	108.141

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.492
2	C	-0.492
3	C	0.165
4	C	0.083
5	C	-0.777
6	C	-0.631
7	H	0.174
8	H	0.176
9	H	0.174
10	H	0.176
11	H	0.173
12	H	0.167
13	H	0.179
14	H	0.184
15	H	0.184
16	H	0.184
17	H	0.187
18	H	0.187

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

	x	y	z	Total
	-0.037	-0.005	0.000	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.248	0.242	0.000
y	0.242	-41.075	0.000
z	0.000	0.000	-41.092

Traceless
	x	y	z
x	0.835	0.242	0.000
y	0.242	-0.405	0.000
z	0.000	0.000	-0.431

Polar
3z²-r²	-0.862
x²-y²	0.827
xy	0.242
xz	0.000
yz	0.000

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

	x	y	z
x	9.971	-0.757	0.000
y	-0.757	11.933	0.000
z	0.000	0.000	10.456

<r²> (average value of r²) Å²

<r²>	188.650
(<r²>)^1/2	13.735

	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/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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