CCCBDB calculation results Page

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ

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

Geometric Data calculated at HF/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-234.264576
Energy at 298.15K	-234.278367
HF Energy	-234.264576
Nuclear repulsion energy	250.471905

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	2925	180.90
2	A'	3205	2911	40.45
3	A'	3198	2905	38.46
4	A'	3183	2892	7.70
5	A'	3165	2875	7.57
6	A'	3163	2873	11.04
7	A'	3145	2857	40.80
8	A'	3142	2854	31.99
9	A'	1626	1477	3.17
10	A'	1613	1465	3.48
11	A'	1610	1463	5.21
12	A'	1538	1397	6.45
13	A'	1536	1396	0.85
14	A'	1500	1362	2.04
15	A'	1487	1351	7.64
16	A'	1403	1274	1.29
17	A'	1352	1228	0.48
18	A'	1296	1178	0.31
19	A'	1196	1087	0.44
20	A'	1115	1013	0.60
21	A'	1033	938	0.57
22	A'	1016	923	0.37
23	A'	923	838	0.52
24	A'	846	769	0.79
25	A'	692	629	1.02
26	A'	462	420	0.04
27	A'	347	315	0.05
28	A'	103	94	0.01
29	A"	3208	2914	30.09
30	A"	3200	2907	39.94
31	A"	3197	2904	46.35
32	A"	3165	2875	94.50
33	A"	1614	1466	2.18
34	A"	1611	1463	0.35
35	A"	1598	1451	4.71
36	A"	1416	1286	0.57
37	A"	1391	1264	0.00
38	A"	1351	1227	0.10
39	A"	1239	1126	0.42
40	A"	1223	1111	0.00
41	A"	1073	975	1.97
42	A"	968	879	0.06
43	A"	964	876	0.41
44	A"	869	790	0.02
45	A"	402	365	0.00
46	A"	279	253	0.03
47	A"	267	242	0.00
48	A"	249	226	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38698.0 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 35153.2 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/cc-pVQZ

A	B	C
0.26414	0.07722	0.07030

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.249	0.081	1.077
C2	0.249	0.081	-1.077
C3	-0.655	0.722	0.000
C4	0.837	-0.861	0.000
C5	-0.835	2.227	0.000
C6	0.249	-2.263	0.000
H7	0.986	0.782	1.449
H8	-0.239	-0.384	1.925
H9	0.986	0.782	-1.449
H10	-0.239	-0.384	-1.925
H11	-1.628	0.245	0.000
H12	1.917	-0.929	0.000
H13	0.124	2.734	0.000
H14	-0.836	-2.240	0.000
H15	-1.384	2.556	-0.876
H16	-1.384	2.556	0.876
H17	0.566	-2.817	-0.877
H18	0.566	-2.817	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1542	1.5448	1.5470	2.6345	2.5800	1.0835	1.0831	2.7235	3.0768	2.1699	2.2280	2.8662	2.7792	3.5504	2.9716	3.5094	2.9221
C2	2.1542		1.5448	1.5470	2.6345	2.5800	2.7235	3.0768	1.0835	1.0831	2.1699	2.2280	2.8662	2.7792	2.9716	3.5504	2.9221	3.5094
C3	1.5448	1.5448		2.1746	1.5162	3.1187	2.1899	2.2583	2.1899	2.2583	1.0836	3.0559	2.1578	2.9674	2.1595	2.1595	3.8445	3.8445
C4	1.5470	1.5470	2.1746		3.5115	1.5207	2.1961	2.2564	2.1961	2.2564	2.7014	1.0826	3.6652	2.1678	4.1681	4.1681	2.1604	2.1604
C5	2.6345	2.6345	1.5162	3.5115		4.6194	2.7394	3.2979	2.7394	3.2979	2.1346	4.1876	1.0847	4.4673	1.0848	1.0848	5.3079	5.3079
C6	2.5800	2.5800	3.1187	1.5207	4.6194		3.4525	2.7345	3.4525	2.7345	3.1328	2.1364	4.9991	1.0847	5.1631	5.1631	1.0844	1.0844
H7	1.0835	2.7235	2.1899	2.1961	2.7394	3.4525		1.7571	2.8983	3.7744	3.0367	2.4281	2.5794	3.8150	3.7642	3.0150	4.3058	3.6685
H8	1.0831	3.0768	2.2583	2.2564	3.2979	2.7345	1.7571		3.7744	3.8501	2.4555	2.9417	3.6822	2.7402	4.2186	3.3242	3.7974	2.7692
H9	2.7235	1.0835	2.1899	2.1961	2.7394	3.4525	2.8983	3.7744		1.7571	3.0367	2.4281	2.5794	3.8150	3.0150	3.7642	3.6685	4.3058
H10	3.0768	1.0831	2.2583	2.2564	3.2979	2.7345	3.7744	3.8501	1.7571		2.4555	2.9417	3.6822	2.7402	3.3242	4.2186	2.7692	3.7974
H11	2.1699	2.1699	1.0836	2.7014	2.1346	3.1328	3.0367	2.4555	3.0367	2.4555		3.7345	3.0436	2.6086	2.4832	2.4832	3.8678	3.8678
H12	2.2280	2.2280	3.0559	1.0826	4.1876	2.1364	2.4281	2.9417	2.4281	2.9417	3.7345		4.0787	3.0492	4.8794	4.8794	2.4814	2.4814
H13	2.8662	2.8662	2.1578	3.6652	1.0847	4.9991	2.5794	3.6822	2.5794	3.6822	3.0436	4.0787		5.0661	1.7528	1.7528	5.6373	5.6373
H14	2.7792	2.7792	2.9674	2.1678	4.4673	1.0847	3.8150	2.7402	3.8150	2.7402	2.6086	3.0492	5.0661		4.9061	4.9061	1.7513	1.7513
H15	3.5504	2.9716	2.1595	4.1681	1.0848	5.1631	3.7642	4.2186	3.0150	3.3242	2.4832	4.8794	1.7528	4.9061		1.7523	5.7157	5.9784
H16	2.9716	3.5504	2.1595	4.1681	1.0848	5.1631	3.0150	3.3242	3.7642	4.2186	2.4832	4.8794	1.7528	4.9061	1.7523		5.9784	5.7157
H17	3.5094	2.9221	3.8445	2.1604	5.3079	1.0844	4.3058	3.7974	3.6685	2.7692	3.8678	2.4814	5.6373	1.7513	5.7157	5.9784		1.7536
H18	2.9221	3.5094	3.8445	2.1604	5.3079	1.0844	3.6685	2.7692	4.3058	3.7974	3.8678	2.4814	5.6373	1.7513	5.9784	5.7157	1.7536

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	88.407	C1	C3	C5	118.773
C1	C3	H11	110.051	C1	C4	C2	88.253
C1	C4	C6	114.494	C1	C4	H12	114.684
C2	C3	C5	118.773	C2	C3	H11	110.051
C2	C4	C6	114.494	C2	C4	H12	114.684
C3	C1	C4	89.389	C3	C1	H7	111.651
C3	C1	H8	117.406	C3	C2	C4	89.389
C3	C2	H9	111.651	C3	C2	H10	117.406
C3	C5	H13	111.038	C3	C5	H15	111.167
C3	C5	H16	111.167	C4	C1	H7	111.995
C4	C1	H8	117.076	C4	C2	H9	111.995
C4	C2	H10	117.076	C4	C6	H14	111.522
C4	C6	H17	110.943	C4	C6	H18	110.943
C5	C3	H11	109.247	C6	C4	H12	109.142
H7	C1	H8	108.386	H9	C2	H10	108.386
H13	C5	H15	107.788	H13	C5	H16	107.788
H14	C6	H17	107.682	H14	C6	H18	107.682
H15	C5	H16	107.732	H17	C6	H18	107.905

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.164
2	C	-0.164
3	C	-0.069
4	C	-0.056
5	C	-0.213
6	C	-0.229
7	H	0.074
8	H	0.077
9	H	0.074
10	H	0.077
11	H	0.089
12	H	0.099
13	H	0.050
14	H	0.052
15	H	0.075
16	H	0.075
17	H	0.077
18	H	0.077

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

	x	y	z	Total
	0.000	-0.020	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.749	0.352	0.000
y	0.352	-41.221	0.000
z	0.000	0.000	-40.700

Traceless
	x	y	z
x	1.211	0.352	0.000
y	0.352	-0.996	0.000
z	0.000	0.000	-0.215

Polar
3z²-r²	-0.430
x²-y²	1.471
xy	0.352
xz	0.000
yz	0.000

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

	x	y	z
x	9.188	-0.665	0.000
y	-0.665	11.085	0.000
z	0.000	0.000	9.661

<r²> (average value of r²) Å²

<r²>	191.593
(<r²>)^1/2	13.842

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

using model chemistry: HF/cc-pVQZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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