CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

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 PBEPBEultrafine/6-31G*

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.500490
Energy at 298.15K	-235.513683
HF Energy	-235.500490
Nuclear repulsion energy	248.156494

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	2996	108.82
2	A'	3042	2992	18.29
3	A'	3036	2986	22.75
4	A'	2995	2946	19.10
5	A'	2984	2935	9.53
6	A'	2979	2930	16.55
7	A'	2970	2921	29.44
8	A'	2967	2919	29.27
9	A'	1483	1458	10.29
10	A'	1478	1453	0.69
11	A'	1473	1449	2.06
12	A'	1388	1366	6.41
13	A'	1385	1362	0.27
14	A'	1350	1328	0.20
15	A'	1331	1309	13.42
16	A'	1247	1227	1.86
17	A'	1227	1207	0.30
18	A'	1174	1155	0.30
19	A'	1118	1099	0.39
20	A'	1032	1015	0.81
21	A'	941	925	1.47
22	A'	926	911	0.93
23	A'	851	837	1.32
24	A'	792	778	0.94
25	A'	628	618	2.03
26	A'	421	414	0.17
27	A'	319	313	0.13
28	A'	100	98	0.01
29	A"	3046	2996	33.91
30	A"	3043	2993	25.40
31	A"	3037	2987	9.56
32	A"	2982	2933	71.41
33	A"	1480	1456	2.77
34	A"	1478	1453	1.33
35	A"	1451	1427	2.51
36	A"	1262	1241	0.92
37	A"	1239	1219	0.00
38	A"	1200	1180	0.13
39	A"	1117	1099	0.71
40	A"	1107	1089	0.02
41	A"	975	959	3.72
42	A"	893	878	0.01
43	A"	888	873	0.02
44	A"	792	779	0.41
45	A"	362	356	0.01
46	A"	255	251	0.16
47	A"	244	240	0.02
48	A"	230	226	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35880.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35288.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.25628	0.07634	0.06972

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	0.084	1.086
C2	0.255	0.084	-1.086
C3	-0.662	0.722	0.000
C4	0.850	-0.865	0.000
C5	-0.856	2.236	0.000
C6	0.255	-2.276	0.000
H7	1.002	0.806	1.461
H8	-0.236	-0.390	1.954
H9	1.002	0.806	-1.461
H10	-0.236	-0.390	-1.954
H11	-1.649	0.226	0.000
H12	1.952	-0.935	0.000
H13	0.118	2.757	0.000
H14	-0.849	-2.247	0.000
H15	-1.416	2.569	-0.892
H16	-1.416	2.569	0.892
H17	0.575	-2.841	-0.893
H18	0.575	-2.841	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1729	1.5583	1.5607	2.6544	2.5978	1.1041	1.1041	2.7511	3.1163	2.1971	2.2580	2.8880	2.7987	3.5893	3.0012	3.5466	2.9493
C2	2.1729		1.5583	1.5607	2.6544	2.5978	2.7511	3.1163	1.1041	1.1041	2.1971	2.2580	2.8880	2.7987	3.0012	3.5893	2.9493	3.5466
C3	1.5583	1.5583		2.1922	1.5264	3.1346	2.2159	2.2884	2.2159	2.2884	1.1048	3.0949	2.1791	2.9744	2.1857	2.1857	3.8760	3.8760
C4	1.5607	1.5607	2.1922		3.5396	1.5307	2.2251	2.2855	2.2251	2.2855	2.7273	1.1041	3.6950	2.1901	4.2104	4.2104	2.1860	2.1860
C5	2.6544	2.6544	1.5264	3.5396		4.6463	2.7625	3.3317	2.7625	3.3317	2.1607	4.2356	1.1047	4.4826	1.1045	1.1045	5.3501	5.3501
C6	2.5978	2.5978	3.1346	1.5307	4.6463		3.4913	2.7592	3.4913	2.7592	3.1440	2.1627	5.0339	1.1048	5.2021	5.2021	1.1043	1.1043
H7	1.1041	2.7511	2.2159	2.2251	2.7625	3.4913		1.7908	2.9222	3.8245	3.0821	2.4635	2.5922	3.8576	3.8068	3.0461	4.3621	3.7162
H8	1.1041	3.1163	2.2884	2.2855	3.3317	2.7592	1.7908		3.8245	3.9081	2.4890	2.9837	3.7211	2.7641	4.2723	3.3587	3.8431	2.7912
H9	2.7511	1.1041	2.2159	2.2251	2.7625	3.4913	2.9222	3.8245		1.7908	3.0821	2.4635	2.5922	3.8576	3.0461	3.8068	3.7162	4.3621
H10	3.1163	1.1041	2.2884	2.2855	3.3317	2.7592	3.8245	3.9081	1.7908		2.4890	2.9837	3.7211	2.7641	3.3587	4.2723	2.7912	3.8431
H11	2.1971	2.1971	1.1048	2.7273	2.1607	3.1440	3.0821	2.4890	3.0821	2.4890		3.7838	3.0866	2.5988	2.5183	2.5183	3.8925	3.8925
H12	2.2580	2.2580	3.0949	1.1041	4.2356	2.1627	2.4635	2.9837	2.4635	2.9837	3.7838		4.1218	3.0934	4.9416	4.9416	2.5159	2.5159
H13	2.8880	2.8880	2.1791	3.6950	1.1047	5.0339	2.5922	3.7211	2.5922	3.7211	3.0866	4.1218		5.0958	1.7843	1.7843	5.6870	5.6870
H14	2.7987	2.7987	2.9744	2.1901	4.4826	1.1048	3.8576	2.7641	3.8576	2.7641	2.5988	3.0934	5.0958		4.9307	4.9307	1.7828	1.7828
H15	3.5893	3.0012	2.1857	4.2104	1.1045	5.2021	3.8068	4.2723	3.0461	3.3587	2.5183	4.9416	1.7843	4.9307		1.7839	5.7654	6.0353
H16	3.0012	3.5893	2.1857	4.2104	1.1045	5.2021	3.0461	3.3587	3.8068	4.2723	2.5183	4.9416	1.7843	4.9307	1.7839		6.0353	5.7654
H17	3.5466	2.9493	3.8760	2.1860	5.3501	1.1043	4.3621	3.8431	3.7162	2.7912	3.8925	2.5159	5.6870	1.7828	5.7654	6.0353		1.7857
H18	2.9493	3.5466	3.8760	2.1860	5.3501	1.1043	3.7162	2.7912	4.3621	3.8431	3.8925	2.5159	5.6870	1.7828	6.0353	5.7654	1.7857

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	88.406	C1	C3	C5	118.738
C1	C3	H11	110.016	C1	C4	C2	88.238
C1	C4	C6	114.347	C1	C4	H12	114.761
C2	C3	C5	118.738	C2	C3	H11	110.016
C2	C4	C6	114.347	C2	C4	H12	114.761
C3	C1	C4	89.311	C3	C1	H7	111.530
C3	C1	H8	117.506	C3	C2	C4	89.311
C3	C2	H9	111.530	C3	C2	H10	117.506
C3	C5	H13	110.806	C3	C5	H15	111.346
C3	C5	H16	111.346	C4	C1	H7	112.095
C4	C1	H8	117.075	C4	C2	H9	112.095
C4	C2	H10	117.075	C4	C6	H14	111.377
C4	C6	H17	111.079	C4	C6	H18	111.079
C5	C3	H11	109.361	C6	C4	H12	109.261
H7	C1	H8	108.379	H9	C2	H10	108.379
H13	C5	H15	107.734	H13	C5	H16	107.734
H14	C6	H17	107.614	H14	C6	H18	107.614
H15	C5	H16	107.706	H17	C6	H18	107.908

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.297
2	C	-0.297
3	C	-0.090
4	C	-0.108
5	C	-0.492
6	C	-0.489
7	H	0.143
8	H	0.142
9	H	0.143
10	H	0.142
11	H	0.139
12	H	0.134
13	H	0.150
14	H	0.154
15	H	0.156
16	H	0.156
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	-0.030	0.001	0.000	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.181	0.339	0.000
y	0.339	-40.044	0.000
z	0.000	0.000	-39.901

Traceless
	x	y	z
x	0.792	0.339	0.000
y	0.339	-0.503	0.000
z	0.000	0.000	-0.289

Polar
3z²-r²	-0.578
x²-y²	0.863
xy	0.339
xz	0.000
yz	0.000

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

	x	y	z
x	8.706	-0.620	0.000
y	-0.620	10.443	0.000
z	0.000	0.000	9.021

<r²> (average value of r²) Å²

<r²>	193.359
(<r²>)^1/2	13.905

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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