CCCBDB calculation results Page

using model chemistry: HF/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 HF/3-21G*

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

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-232.875560
Energy at 298.15K	-232.889339
HF Energy	-232.875560
Nuclear repulsion energy	249.198542

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2968	85.05
2	A'	3263	2945	38.89
3	A'	3252	2935	40.51
4	A'	3240	2925	5.03
5	A'	3230	2915	4.23
6	A'	3226	2912	2.52
7	A'	3186	2876	29.23
8	A'	3183	2873	29.56
9	A'	1669	1507	12.61
10	A'	1667	1505	2.65
11	A'	1649	1488	0.68
12	A'	1575	1421	12.18
13	A'	1572	1418	0.91
14	A'	1497	1352	0.15
15	A'	1479	1335	5.88
16	A'	1411	1273	5.62
17	A'	1369	1236	0.19
18	A'	1303	1176	0.86
19	A'	1167	1053	0.11
20	A'	1110	1002	0.55
21	A'	1060	957	2.16
22	A'	1019	919	1.34
23	A'	919	829	1.75
24	A'	833	752	1.98
25	A'	705	637	1.42
26	A'	464	419	0.24
27	A'	342	309	0.10
28	A'	98	88	0.01
29	A"	3279	2960	9.98
30	A"	3240	2925	40.36
31	A"	3237	2922	34.73
32	A"	3224	2910	49.97
33	A"	1670	1507	2.92
34	A"	1668	1506	1.33
35	A"	1630	1472	5.70
36	A"	1411	1274	0.19
37	A"	1410	1273	0.00
38	A"	1352	1220	0.20
39	A"	1259	1136	1.38
40	A"	1237	1117	0.19
41	A"	1111	1003	6.16
42	A"	947	855	0.14
43	A"	933	843	0.40
44	A"	875	790	0.07
45	A"	416	376	0.01
46	A"	291	262	0.32
47	A"	268	242	0.02
48	A"	245	221	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39239.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35418.0 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/3-21G*

A	B	C
0.25765	0.07719	0.07014

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	0.076	1.095
C2	0.243	0.076	-1.095
C3	-0.680	0.714	0.000
C4	0.862	-0.859	0.000
C5	-0.814	2.234	0.000
C6	0.243	-2.258	0.000
H7	0.961	0.795	1.467
H8	-0.247	-0.416	1.924
H9	0.961	0.795	-1.467
H10	-0.247	-0.416	-1.924
H11	-1.656	0.246	0.000
H12	1.941	-0.919	0.000
H13	0.165	2.700	0.000
H14	-0.841	-2.198	0.000
H15	-1.353	2.576	-0.879
H16	-1.353	2.576	0.879
H17	0.549	-2.816	-0.879
H18	0.549	-2.816	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1897	1.5676	1.5675	2.6403	2.5781	1.0830	1.0815	2.7567	3.0978	2.1980	2.2526	2.8444	2.7462	3.5620	2.9731	3.5148	2.9161
C2	2.1897		1.5676	1.5675	2.6403	2.5781	2.7567	3.0978	1.0830	1.0815	2.1980	2.2526	2.8444	2.7462	2.9731	3.5620	2.9161	3.5148
C3	1.5676	1.5676		2.2031	1.5254	3.1122	2.2032	2.2732	2.2032	2.2732	1.0822	3.0886	2.1585	2.9161	2.1655	2.1655	3.8400	3.8400
C4	1.5675	1.5675	2.2031		3.5179	1.5298	2.2139	2.2647	2.2139	2.2647	2.7495	1.0810	3.6269	2.1658	4.1802	4.1802	2.1678	2.1678
C5	2.6403	2.6403	1.5254	3.5179		4.6143	2.7155	3.3234	2.7155	3.3234	2.1585	4.1872	1.0852	4.4312	1.0857	1.0857	5.3037	5.3037
C6	2.5781	2.5781	3.1122	1.5298	4.6143		3.4633	2.7083	3.4633	2.7083	3.1421	2.1630	4.9588	1.0851	5.1654	5.1654	1.0855	1.0855
H7	1.0830	2.7567	2.2032	2.2139	2.7155	3.4633		1.7709	2.9349	3.7988	3.0502	2.4604	2.5326	3.7893	3.7452	2.9779	4.3265	3.6821
H8	1.0815	3.0978	2.2732	2.2647	3.3234	2.7083	1.7709		3.7988	3.8483	2.4748	2.9571	3.6855	2.6886	4.2461	3.3564	3.7752	2.7359
H9	2.7567	1.0830	2.2032	2.2139	2.7155	3.4633	2.9349	3.7988		1.7709	3.0502	2.4604	2.5326	3.7893	2.9779	3.7452	3.6821	4.3265
H10	3.0978	1.0815	2.2732	2.2647	3.3234	2.7083	3.7988	3.8483	1.7709		2.4748	2.9571	3.6855	2.6886	3.3564	4.2461	2.7359	3.7752
H11	2.1980	2.1980	1.0822	2.7495	2.1585	3.1421	3.0502	2.4748	3.0502	2.4748		3.7809	3.0562	2.5756	2.5085	2.5085	3.8741	3.8741
H12	2.2526	2.2526	3.0886	1.0810	4.1872	2.1630	2.4604	2.9571	2.4604	2.9571	3.7809		4.0314	3.0618	4.8820	4.8820	2.5117	2.5117
H13	2.8444	2.8444	2.1585	3.6269	1.0852	4.9588	2.5326	3.6855	2.5326	3.6855	3.0562	4.0314		4.9999	1.7583	1.7583	5.5988	5.5988
H14	2.7462	2.7462	2.9161	2.1658	4.4312	1.0851	3.7893	2.6886	3.7893	2.6886	2.5756	3.0618	4.9999		4.8803	4.8803	1.7573	1.7573
H15	3.5620	2.9731	2.1655	4.1802	1.0857	5.1654	3.7452	4.2461	2.9779	3.3564	2.5085	4.8820	1.7583	4.8803		1.7576	5.7171	5.9813
H16	2.9731	3.5620	2.1655	4.1802	1.0857	5.1654	2.9779	3.3564	3.7452	4.2461	2.5085	4.8820	1.7583	4.8803	1.7576		5.9813	5.7171
H17	3.5148	2.9161	3.8400	2.1678	5.3037	1.0855	4.3265	3.7752	3.6821	2.7359	3.8741	2.5117	5.5988	1.7573	5.7171	5.9813		1.7585
H18	2.9161	3.5148	3.8400	2.1678	5.3037	1.0855	3.6821	2.7359	4.3265	3.7752	3.8741	2.5117	5.5988	1.7573	5.9813	5.7171	1.7585

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	88.601	C1	C3	C5	117.213
C1	C3	H11	110.760	C1	C4	C2	88.612
C1	C4	C6	112.680	C1	C4	H12	115.311
C2	C3	C5	117.213	C2	C3	H11	110.760
C2	C4	C6	112.680	C2	C4	H12	115.311
C3	C1	C4	89.291	C3	C1	H7	111.124
C3	C1	H8	117.018	C3	C2	C4	89.291
C3	C2	H9	111.124	C3	C2	H10	117.018
C3	C5	H13	110.413	C3	C5	H15	110.945
C3	C5	H16	110.945	C4	C1	H7	111.997
C4	C1	H8	116.298	C4	C2	H9	111.997
C4	C2	H10	116.298	C4	C6	H14	110.684
C4	C6	H17	110.821	C4	C6	H18	110.821
C5	C3	H11	110.599	C6	C4	H12	110.712
H7	C1	H8	109.808	H9	C2	H10	109.808
H13	C5	H15	108.178	H13	C5	H16	108.178
H14	C6	H17	108.110	H14	C6	H18	108.110
H15	C5	H16	108.077	H17	C6	H18	108.191

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	C	-0.364
3	C	-0.286
4	C	-0.308
5	C	-0.564
6	C	-0.550
7	H	0.211
8	H	0.202
9	H	0.211
10	H	0.202
11	H	0.219
12	H	0.209
13	H	0.193
14	H	0.196
15	H	0.199
16	H	0.199
17	H	0.198
18	H	0.198

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

	x	y	z	Total
	-0.013	0.009	0.000	0.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.168	0.416	0.000
y	0.416	-41.123	0.000
z	0.000	0.000	-40.893

Traceless
	x	y	z
x	0.840	0.416	0.000
y	0.416	-0.592	0.000
z	0.000	0.000	-0.248

Polar
3z²-r²	-0.495
x²-y²	0.955
xy	0.416
xz	0.000
yz	0.000

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

	x	y	z
x	7.868	-0.548	0.000
y	-0.548	9.236	0.000
z	0.000	0.000	8.221

<r²> (average value of r²) Å²

<r²>	192.221
(<r²>)^1/2	13.864

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

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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