CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-235.593707
Energy at 298.15K	-235.607115
HF Energy	-235.593707
Nuclear repulsion energy	250.165314

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2990	135.95
2	A'	3112	2983	17.91
3	A'	3107	2978	32.56
4	A'	3075	2947	18.37
5	A'	3061	2934	10.72
6	A'	3056	2929	6.92
7	A'	3039	2913	39.07
8	A'	3038	2912	26.29
9	A'	1516	1453	13.04
10	A'	1510	1447	3.92
11	A'	1504	1441	1.96
12	A'	1422	1363	13.62
13	A'	1421	1362	2.19
14	A'	1391	1333	0.38
15	A'	1374	1317	7.92
16	A'	1286	1233	4.34
17	A'	1264	1212	0.46
18	A'	1209	1158	0.20
19	A'	1155	1107	0.19
20	A'	1062	1018	0.16
21	A'	968	928	1.04
22	A'	955	916	0.92
23	A'	878	841	1.25
24	A'	818	784	1.41
25	A'	651	624	1.81
26	A'	428	410	0.11
27	A'	326	313	0.11
28	A'	97	93	0.01
29	A"	3115	2986	42.15
30	A"	3112	2983	31.29
31	A"	3109	2980	9.80
32	A"	3054	2927	81.71
33	A"	1512	1449	6.67
34	A"	1510	1447	0.39
35	A"	1480	1419	6.99
36	A"	1300	1246	0.22
37	A"	1279	1226	0.00
38	A"	1236	1184	0.06
39	A"	1152	1105	0.60
40	A"	1140	1093	0.05
41	A"	1004	962	4.25
42	A"	925	887	0.00
43	A"	916	878	0.02
44	A"	812	778	0.27
45	A"	375	359	0.01
46	A"	261	251	0.12
47	A"	256	246	0.00
48	A"	235	226	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36811.2 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 35283.5 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 PBE1PBE/6-311G*

A	B	C
0.26041	0.07759	0.07084

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	0.085	1.078
C2	0.256	0.085	-1.078
C3	-0.659	0.711	0.000
C4	0.849	-0.855	0.000
C5	-0.859	2.212	0.000
C6	0.256	-2.252	0.000
H7	0.993	0.805	1.448
H8	-0.229	-0.387	1.938
H9	0.993	0.805	-1.448
H10	-0.229	-0.387	-1.938
H11	-1.635	0.212	0.000
H12	1.942	-0.922	0.000
H13	0.104	2.734	0.000
H14	-0.839	-2.221	0.000
H15	-1.415	2.539	-0.884
H16	-1.415	2.539	0.884
H17	0.571	-2.814	-0.885
H18	0.571	-2.814	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1554	1.5460	1.5483	2.6318	2.5738	1.0949	1.0945	2.7276	3.0907	2.1796	2.2403	2.8635	2.7712	3.5586	2.9752	3.5150	2.9224
C2	2.1554		1.5460	1.5483	2.6318	2.5738	2.7276	3.0907	1.0949	1.0945	2.1796	2.2403	2.8635	2.7712	2.9752	3.5586	2.9224	3.5150
C3	1.5460	1.5460		2.1742	1.5141	3.1012	2.1988	2.2688	2.1988	2.2688	1.0956	3.0711	2.1620	2.9378	2.1670	2.1670	3.8369	3.8369
C4	1.5483	1.5483	2.1742		3.5103	1.5182	2.2070	2.2664	2.2070	2.2664	2.7035	1.0946	3.6651	2.1722	4.1748	4.1748	2.1675	2.1675
C5	2.6318	2.6318	1.5141	3.5103		4.6011	2.7396	3.3029	2.7396	3.3029	2.1449	4.2029	1.0952	4.4333	1.0949	1.0949	5.2996	5.2996
C6	2.5738	2.5738	3.1012	1.5182	4.6011		3.4619	2.7328	3.4619	2.7328	3.1060	2.1476	4.9882	1.0953	5.1508	5.1508	1.0946	1.0946
H7	1.0949	2.7276	2.1988	2.2070	2.7396	3.4619		1.7761	2.8956	3.7918	3.0582	2.4450	2.5704	3.8224	3.7745	3.0209	4.3260	3.6863
H8	1.0945	3.0907	2.2688	2.2664	3.3029	2.7328	1.7761		3.7918	3.8760	2.4682	2.9585	3.6889	2.7371	4.2353	3.3291	3.8075	2.7635
H9	2.7276	1.0949	2.1988	2.2070	2.7396	3.4619	2.8956	3.7918		1.7761	3.0582	2.4450	2.5704	3.8224	3.0209	3.7745	3.6863	4.3260
H10	3.0907	1.0945	2.2688	2.2664	3.3029	2.7328	3.7918	3.8760	1.7761		2.4682	2.9585	3.6889	2.7371	3.3291	4.2353	2.7635	3.8075
H11	2.1796	2.1796	1.0956	2.7035	2.1449	3.1060	3.0582	2.4682	3.0582	2.4682		3.7520	3.0629	2.5603	2.4989	2.4989	3.8480	3.8480
H12	2.2403	2.2403	3.0711	1.0946	4.2029	2.1476	2.4450	2.9585	2.4450	2.9585	3.7520		4.0916	3.0695	4.9022	4.9022	2.4980	2.4980
H13	2.8635	2.8635	2.1620	3.6651	1.0952	4.9882	2.5704	3.6889	2.5704	3.6889	3.0629	4.0916		5.0440	1.7687	1.7687	5.6371	5.6371
H14	2.7712	2.7712	2.9378	2.1722	4.4333	1.0953	3.8224	2.7371	3.8224	2.7371	2.5603	3.0695	5.0440		4.8760	4.8760	1.7675	1.7675
H15	3.5586	2.9752	2.1670	4.1748	1.0949	5.1508	3.7745	4.2353	3.0209	3.3291	2.4989	4.9022	1.7687	4.8760		1.7685	5.7097	5.9776
H16	2.9752	3.5586	2.1670	4.1748	1.0949	5.1508	3.0209	3.3291	3.7745	4.2353	2.4989	4.9022	1.7687	4.8760	1.7685		5.9776	5.7097
H17	3.5150	2.9224	3.8369	2.1675	5.2996	1.0946	4.3260	3.8075	3.6863	2.7635	3.8480	2.4980	5.6371	1.7675	5.7097	5.9776		1.7699
H18	2.9224	3.5150	3.8369	2.1675	5.2996	1.0946	3.6863	2.7635	4.3260	3.8075	3.8480	2.4980	5.6371	1.7675	5.9776	5.7097	1.7699

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	88.391	C1	C3	C5	118.639
C1	C3	H11	110.034	C1	C4	C2	88.222
C1	C4	C6	114.129	C1	C4	H12	114.833
C2	C3	C5	118.639	C2	C3	H11	110.034
C2	C4	C6	114.129	C2	C4	H12	114.833
C3	C1	C4	89.279	C3	C1	H7	111.596
C3	C1	H8	117.441	C3	C2	C4	89.279
C3	C2	H9	111.596	C3	C2	H10	117.441
C3	C5	H13	110.883	C3	C5	H15	111.302
C3	C5	H16	111.302	C4	C1	H7	112.087
C4	C1	H8	117.048	C4	C2	H9	112.087
C4	C2	H10	117.048	C4	C6	H14	111.401
C4	C6	H17	111.068	C4	C6	H18	111.068
C5	C3	H11	109.505	C6	C4	H12	109.496
H7	C1	H8	108.431	H9	C2	H10	108.431
H13	C5	H15	107.728	H13	C5	H16	107.728
H14	C6	H17	107.624	H14	C6	H18	107.624
H15	C5	H16	107.729	H17	C6	H18	107.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	C	-0.406
3	C	-0.253
4	C	-0.266
5	C	-0.645
6	C	-0.653
7	H	0.220
8	H	0.218
9	H	0.220
10	H	0.218
11	H	0.216
12	H	0.210
13	H	0.212
14	H	0.220
15	H	0.223
16	H	0.223
17	H	0.224
18	H	0.224

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

	x	y	z	Total
	-0.015	-0.001	0.000	0.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.611	0.401	0.000
y	0.401	-40.841	0.000
z	0.000	0.000	-40.476

Traceless
	x	y	z
x	1.047	0.401	0.000
y	0.401	-0.797	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.501
x²-y²	1.230
xy	0.401
xz	0.000
yz	0.000

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

	x	y	z
x	9.052	-0.669	0.000
y	-0.669	10.871	0.000
z	0.000	0.000	9.462

<r²> (average value of r²) Å²

<r²>	191.041
(<r²>)^1/2	13.822

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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