CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.745144
Energy at 298.15K	-235.758526
HF Energy	-235.745144
Nuclear repulsion energy	250.954713

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2996	142.05
2	A'	3118	2988	21.46
3	A'	3114	2985	32.57
4	A'	3082	2955	20.48
5	A'	3068	2941	12.78
6	A'	3061	2935	5.51
7	A'	3046	2920	39.36
8	A'	3045	2919	28.19
9	A'	1519	1456	11.33
10	A'	1512	1449	5.23
11	A'	1506	1444	1.28
12	A'	1423	1364	12.14
13	A'	1420	1362	2.51
14	A'	1391	1333	0.35
15	A'	1374	1317	8.79
16	A'	1287	1234	3.98
17	A'	1264	1212	0.63
18	A'	1207	1157	0.12
19	A'	1156	1108	0.26
20	A'	1061	1017	0.18
21	A'	967	927	0.95
22	A'	959	919	0.90
23	A'	874	838	1.09
24	A'	821	787	1.26
25	A'	647	620	1.98
26	A'	417	399	0.05
27	A'	322	309	0.12
28	A'	110	105	0.01
29	A"	3122	2992	45.90
30	A"	3119	2990	30.94
31	A"	3115	2986	12.35
32	A"	3060	2933	84.02
33	A"	1514	1451	6.16
34	A"	1512	1450	0.52
35	A"	1481	1420	5.43
36	A"	1300	1246	0.19
37	A"	1278	1225	0.00
38	A"	1236	1184	0.05
39	A"	1149	1102	0.45
40	A"	1139	1092	0.06
41	A"	1002	960	3.88
42	A"	925	886	0.00
43	A"	916	878	0.02
44	A"	809	775	0.29
45	A"	367	352	0.00
46	A"	258	248	0.11
47	A"	251	240	0.01
48	A"	227	217	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36835.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 35310.1 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 B1B95/6-311G*

A	B	C
0.25865	0.07828	0.07179

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.094	1.074
C2	0.268	0.094	-1.074
C3	-0.663	0.693	0.000
C4	0.864	-0.843	0.000
C5	-0.901	2.186	0.000
C6	0.268	-2.237	0.000
H7	0.996	0.826	1.430
H8	-0.201	-0.378	1.939
H9	0.996	0.826	-1.430
H10	-0.201	-0.378	-1.939
H11	-1.621	0.168	0.000
H12	1.953	-0.908	0.000
H13	0.045	2.730	0.000
H14	-0.824	-2.201	0.000
H15	-1.465	2.497	-0.882
H16	-1.465	2.497	0.882
H17	0.581	-2.798	-0.883
H18	0.581	-2.798	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1473	1.5422	1.5444	2.6260	2.5663	1.0920	1.0916	2.7080	3.0850	2.1746	2.2351	2.8550	2.7589	3.5502	2.9692	3.5054	2.9149
C2	2.1473		1.5422	1.5444	2.6260	2.5663	2.7080	3.0850	1.0920	1.0916	2.1746	2.2351	2.8550	2.7589	2.9692	3.5502	2.9149	3.5054
C3	1.5422	1.5422		2.1653	1.5119	3.0740	2.1940	2.2625	2.1940	2.2625	1.0927	3.0670	2.1570	2.8979	2.1628	2.1628	3.8092	3.8092
C4	1.5444	1.5444	2.1653		3.5055	1.5156	2.2022	2.2600	2.2022	2.2600	2.6826	1.0915	3.6656	2.1657	4.1662	4.1662	2.1633	2.1633
C5	2.6260	2.6260	1.5119	3.5055		4.5747	2.7370	3.2898	2.7370	3.2898	2.1424	4.2096	1.0923	4.3871	1.0920	1.0920	5.2737	5.2737
C6	2.5663	2.5663	3.0740	1.5156	4.5747		3.4580	2.7265	3.4580	2.7265	3.0583	2.1456	4.9720	1.0927	5.1181	5.1181	1.0918	1.0918
H7	1.0920	2.7080	2.1940	2.2022	2.7370	3.4580		1.7725	2.8599	3.7724	3.0541	2.4435	2.5634	3.8104	3.7671	3.0242	4.3192	3.6885
H8	1.0916	3.0850	2.2625	2.2600	3.2898	2.7265	1.7725		3.7724	3.8774	2.4646	2.9460	3.6716	2.7328	4.2218	3.3141	3.7983	2.7532
H9	2.7080	1.0920	2.1940	2.2022	2.7370	3.4580	2.8599	3.7724		1.7725	3.0541	2.4435	2.5634	3.8104	3.0242	3.7671	3.6885	4.3192
H10	3.0850	1.0916	2.2625	2.2600	3.2898	2.7265	3.7724	3.8774	1.7725		2.4646	2.9460	3.6716	2.7328	3.3141	4.2218	2.7532	3.7983
H11	2.1746	2.1746	1.0927	2.6826	2.1424	3.0583	3.0541	2.4646	3.0541	2.4646		3.7328	3.0567	2.4992	2.4960	2.4960	3.7980	3.7980
H12	2.2351	2.2351	3.0670	1.0915	4.2096	2.1456	2.4435	2.9460	2.4435	2.9460	3.7328		4.1081	3.0628	4.9049	4.9049	2.4962	2.4962
H13	2.8550	2.8550	2.1570	3.6656	1.0923	4.9720	2.5634	3.6716	2.5634	3.6716	3.0567	4.1081		5.0068	1.7643	1.7643	5.6234	5.6234
H14	2.7589	2.7589	2.8979	2.1657	4.3871	1.0927	3.8104	2.7328	3.8104	2.7328	2.4992	3.0628	5.0068		4.8230	4.8230	1.7635	1.7635
H15	3.5502	2.9692	2.1628	4.1662	1.0920	5.1181	3.7671	4.2218	3.0242	3.3141	2.4960	4.9049	1.7643	4.8230		1.7641	5.6766	5.9447
H16	2.9692	3.5502	2.1628	4.1662	1.0920	5.1181	3.0242	3.3141	3.7671	4.2218	2.4960	4.9049	1.7643	4.8230	1.7641		5.9447	5.6766
H17	3.5054	2.9149	3.8092	2.1633	5.2737	1.0918	4.3192	3.7983	3.6885	2.7532	3.7980	2.4962	5.6234	1.7635	5.6766	5.9447		1.7659
H18	2.9149	3.5054	3.8092	2.1633	5.2737	1.0918	3.6885	2.7532	4.3192	3.7983	3.7980	2.4962	5.6234	1.7635	5.9447	5.6766	1.7659

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	88.244	C1	C3	C5	118.592
C1	C3	H11	110.070	C1	C4	C2	88.083
C1	C4	C6	113.997	C1	C4	H12	114.897
C2	C3	C5	118.592	C2	C3	H11	110.070
C2	C4	C6	113.997	C2	C4	H12	114.897
C3	C1	C4	89.100	C3	C1	H7	111.656
C3	C1	H8	117.396	C3	C2	C4	89.100
C3	C2	H9	111.656	C3	C2	H10	117.396
C3	C5	H13	110.817	C3	C5	H15	111.302
C3	C5	H16	111.302	C4	C1	H7	112.153
C4	C1	H8	117.005	C4	C2	H9	112.153
C4	C2	H10	117.005	C4	C6	H14	111.226
C4	C6	H17	111.087	C4	C6	H18	111.087
C5	C3	H11	109.633	C6	C4	H12	109.697
H7	C1	H8	108.536	H9	C2	H10	108.536
H13	C5	H15	107.751	H13	C5	H16	107.751
H14	C6	H17	107.667	H14	C6	H18	107.667
H15	C5	H16	107.753	H17	C6	H18	107.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.403
3	C	-0.250
4	C	-0.256
5	C	-0.632
6	C	-0.640
7	H	0.218
8	H	0.213
9	H	0.218
10	H	0.213
11	H	0.217
12	H	0.206
13	H	0.207
14	H	0.216
15	H	0.218
16	H	0.218
17	H	0.220
18	H	0.220

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

	x	y	z	Total
	-0.011	-0.001	0.000	0.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.593	0.398	0.000
y	0.398	-40.736	0.000
z	0.000	0.000	-40.385

Traceless
	x	y	z
x	0.968	0.398	0.000
y	0.398	-0.747	0.000
z	0.000	0.000	-0.221

Polar
3z²-r²	-0.441
x²-y²	1.144
xy	0.398
xz	0.000
yz	0.000

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

	x	y	z
x	9.089	-0.699	0.000
y	-0.699	10.833	0.000
z	0.000	0.000	9.445

<r²> (average value of r²) Å²

<r²>	189.522
(<r²>)^1/2	13.767

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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