CCCBDB calculation results Page

using model chemistry: HF/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.226839
Energy at 298.15K	-234.240636
HF Energy	-234.226839
Nuclear repulsion energy	249.997500

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2930	196.17
2	A'	3211	2917	35.98
3	A'	3205	2912	38.68
4	A'	3187	2896	10.23
5	A'	3170	2880	5.70
6	A'	3167	2877	13.93
7	A'	3149	2861	42.43
8	A'	3146	2858	31.72
9	A'	1625	1477	3.56
10	A'	1613	1465	3.29
11	A'	1610	1463	5.55
12	A'	1537	1397	6.73
13	A'	1536	1396	1.57
14	A'	1498	1361	2.41
15	A'	1485	1349	6.36
16	A'	1400	1272	1.39
17	A'	1350	1227	0.49
18	A'	1294	1175	0.32
19	A'	1198	1089	0.37
20	A'	1115	1013	0.36
21	A'	1032	938	0.53
22	A'	1016	923	0.39
23	A'	924	839	0.63
24	A'	848	770	0.97
25	A'	693	630	1.06
26	A'	462	420	0.05
27	A'	347	315	0.05
28	A'	104	95	0.01
29	A"	3213	2919	41.72
30	A"	3207	2914	34.81
31	A"	3205	2912	44.91
32	A"	3166	2877	93.34
33	A"	1614	1467	2.44
34	A"	1612	1464	0.33
35	A"	1596	1450	4.74
36	A"	1415	1285	0.64
37	A"	1387	1260	0.01
38	A"	1349	1226	0.10
39	A"	1237	1124	0.45
40	A"	1222	1110	0.00
41	A"	1073	975	2.21
42	A"	969	880	0.06
43	A"	965	877	0.47
44	A"	869	789	0.03
45	A"	402	365	0.00
46	A"	279	254	0.04
47	A"	267	243	0.01
48	A"	249	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38719.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 35176.8 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/6-311G**

A	B	C
0.26268	0.07699	0.07012

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.082	1.079
C2	0.251	0.082	-1.079
C3	-0.657	0.720	0.000
C4	0.841	-0.861	0.000
C5	-0.843	2.228	0.000
C6	0.251	-2.266	0.000
H7	0.989	0.788	1.451
H8	-0.236	-0.384	1.930
H9	0.989	0.788	-1.451
H10	-0.236	-0.384	-1.930
H11	-1.631	0.238	0.000
H12	1.925	-0.929	0.000
H13	0.116	2.739	0.000
H14	-0.836	-2.241	0.000
H15	-1.395	2.554	-0.879
H16	-1.395	2.554	0.879
H17	0.570	-2.820	-0.879
H18	0.570	-2.820	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		2.1581	1.5476	1.5497	2.6392	2.5839	1.0864	1.0860	2.7279	3.0840	2.1749	2.2332	2.8708	2.7832	3.5570	2.9766	3.5156	2.9266
C2	2.1581		1.5476	1.5497	2.6392	2.5839	2.7279	3.0840	1.0864	1.0860	2.1749	2.2332	2.8708	2.7832	2.9766	3.5570	2.9266	3.5156
C3	1.5476	1.5476		2.1776	1.5196	3.1203	2.1949	2.2631	2.1949	2.2631	1.0864	3.0630	2.1624	2.9666	2.1639	2.1639	3.8480	3.8480
C4	1.5497	1.5497	2.1776		3.5180	1.5239	2.2008	2.2614	2.2008	2.2614	2.7052	1.0854	3.6720	2.1726	4.1753	4.1753	2.1648	2.1648
C5	2.6392	2.6392	1.5196	3.5180		4.6247	2.7449	3.3041	2.7449	3.3041	2.1397	4.1984	1.0874	4.4693	1.0875	1.0875	5.3151	5.3151
C6	2.5839	2.5839	3.1203	1.5239	4.6247		3.4601	2.7392	3.4601	2.7392	3.1322	2.1417	5.0065	1.0874	5.1684	5.1684	1.0872	1.0872
H7	1.0864	2.7279	2.1949	2.2008	2.7449	3.4601		1.7619	2.9011	3.7821	3.0445	2.4347	2.5832	3.8226	3.7719	3.0214	4.3152	3.6770
H8	1.0860	3.0840	2.2631	2.2614	3.3041	2.7392	1.7619		3.7821	3.8607	2.4615	2.9481	3.6885	2.7452	4.2270	3.3291	3.8048	2.7727
H9	2.7279	1.0864	2.1949	2.2008	2.7449	3.4601	2.9011	3.7821		1.7619	3.0445	2.4347	2.5832	3.8226	3.0214	3.7719	3.6770	4.3152
H10	3.0840	1.0860	2.2631	2.2614	3.3041	2.7392	3.7821	3.8607	1.7619		2.4615	2.9481	3.6885	2.7452	3.3291	4.2270	2.7727	3.8048
H11	2.1749	2.1749	1.0864	2.7052	2.1397	3.1322	3.0445	2.4615	3.0445	2.4615		3.7420	3.0507	2.6040	2.4884	2.4884	3.8688	3.8688
H12	2.2332	2.2332	3.0630	1.0854	4.1984	2.1417	2.4347	2.9481	2.4347	2.9481	3.7420		4.0897	3.0567	4.8912	4.8912	2.4869	2.4869
H13	2.8708	2.8708	2.1624	3.6720	1.0874	5.0065	2.5832	3.6885	2.5832	3.6885	3.0507	4.0897		5.0709	1.7577	1.7577	5.6465	5.6465
H14	2.7832	2.7832	2.9666	2.1726	4.4693	1.0874	3.8226	2.7452	3.8226	2.7452	2.6040	3.0567	5.0709		4.9076	4.9076	1.7560	1.7560
H15	3.5570	2.9766	2.1639	4.1753	1.0875	5.1684	3.7719	4.2270	3.0214	3.3291	2.4884	4.8912	1.7577	4.9076		1.7573	5.7221	5.9861
H16	2.9766	3.5570	2.1639	4.1753	1.0875	5.1684	3.0214	3.3291	3.7719	4.2270	2.4884	4.8912	1.7577	4.9076	1.7573		5.9861	5.7221
H17	3.5156	2.9266	3.8480	2.1648	5.3151	1.0872	4.3152	3.8048	3.6770	2.7727	3.8688	2.4869	5.6465	1.7560	5.7221	5.9861		1.7584
H18	2.9266	3.5156	3.8480	2.1648	5.3151	1.0872	3.6770	2.7727	4.3152	3.8048	3.8688	2.4869	5.6465	1.7560	5.9861	5.7221	1.7584

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	88.409	C1	C3	C5	118.736
C1	C3	H11	110.084	C1	C4	C2	88.261
C1	C4	C6	114.421	C1	C4	H12	114.736
C2	C3	C5	118.736	C2	C3	H11	110.084
C2	C4	C6	114.421	C2	C4	H12	114.736
C3	C1	C4	89.344	C3	C1	H7	111.673
C3	C1	H8	117.404	C3	C2	C4	89.344
C3	C2	H9	111.673	C3	C2	H10	117.404
C3	C5	H13	111.002	C3	C5	H15	111.114
C3	C5	H16	111.114	C4	C1	H7	112.004
C4	C1	H8	117.087	C4	C2	H9	112.004
C4	C2	H10	117.087	C4	C6	H14	111.516
C4	C6	H17	110.902	C4	C6	H18	110.902
C5	C3	H11	109.258	C6	C4	H12	109.168
H7	C1	H8	108.387	H9	C2	H10	108.387
H13	C5	H15	107.831	H13	C5	H16	107.831
H14	C6	H17	107.710	H14	C6	H18	107.710
H15	C5	H16	107.796	H17	C6	H18	107.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.120
3	C	-0.231
4	C	-0.238
5	C	-0.180
6	C	-0.188
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.098
12	H	0.092
13	H	0.077
14	H	0.079
15	H	0.087
16	H	0.087
17	H	0.089
18	H	0.089

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

	x	y	z	Total
	-0.003	-0.014	0.000	0.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.893	0.358	0.000
y	0.358	-41.236	0.000
z	0.000	0.000	-40.777

Traceless
	x	y	z
x	1.113	0.358	0.000
y	0.358	-0.901	0.000
z	0.000	0.000	-0.212

Polar
3z²-r²	-0.424
x²-y²	1.342
xy	0.358
xz	0.000
yz	0.000

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

	x	y	z
x	8.753	-0.615	0.000
y	-0.615	10.401	0.000
z	0.000	0.000	9.164

<r²> (average value of r²) Å²

<r²>	192.170
(<r²>)^1/2	13.863

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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