CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-235.806574
Energy at 298.15K	-235.819847
HF Energy	-235.806574
Nuclear repulsion energy	246.857604

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3011	158.76
2	A'	3113	2992	32.82
3	A'	3108	2987	52.28
4	A'	3075	2956	13.79
5	A'	3056	2938	15.67
6	A'	3055	2937	10.49
7	A'	3024	2907	36.52
8	A'	3021	2904	39.86
9	A'	1522	1463	13.55
10	A'	1518	1459	1.30
11	A'	1515	1456	6.69
12	A'	1432	1377	19.12
13	A'	1429	1374	2.83
14	A'	1379	1325	0.05
15	A'	1362	1309	7.43
16	A'	1287	1237	9.18
17	A'	1256	1208	0.41
18	A'	1212	1165	2.28
19	A'	1143	1099	0.15
20	A'	1063	1022	0.60
21	A'	970	933	1.13
22	A'	939	902	2.91
23	A'	873	839	1.76
24	A'	795	764	3.64
25	A'	658	632	1.16
26	A'	434	417	0.66
27	A'	319	307	0.14
28	A'	66	64	0.01
29	A"	3122	3001	16.88
30	A"	3111	2991	47.77
31	A"	3109	2988	37.52
32	A"	3055	2936	92.00
33	A"	1521	1462	4.58
34	A"	1518	1459	2.79
35	A"	1500	1442	12.90
36	A"	1298	1247	0.03
37	A"	1295	1245	0.72
38	A"	1243	1195	0.53
39	A"	1155	1110	5.24
40	A"	1143	1099	0.01
41	A"	1010	970	8.78
42	A"	920	885	0.00
43	A"	897	863	0.20
44	A"	828	796	0.12
45	A"	379	364	0.01
46	A"	256	246	0.32
47	A"	242	233	0.08
48	A"	222	213	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36789.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35361.8 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 B3LYP/LANL2DZ

A	B	C
0.26154	0.07495	0.06766

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.245	0.077	1.095
C2	0.245	0.077	-1.095
C3	-0.663	0.741	0.000
C4	0.842	-0.879	0.000
C5	-0.820	2.266	0.000
C6	0.245	-2.298	0.000
H7	0.992	0.783	1.482
H8	-0.257	-0.397	1.947
H9	0.992	0.783	-1.482
H10	-0.257	-0.397	-1.947
H11	-1.658	0.275	0.000
H12	1.936	-0.951	0.000
H13	0.162	2.761	0.000
H14	-0.854	-2.268	0.000
H15	-1.369	2.612	-0.888
H16	-1.369	2.612	0.888
H17	0.562	-2.861	-0.889
H18	0.562	-2.861	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1895	1.5694	1.5715	2.6692	2.6150	1.0982	1.0965	2.7743	3.1191	2.2038	2.2620	2.8997	2.8112	3.5996	3.0115	3.5592	2.9625
C2	2.1895		1.5694	1.5715	2.6692	2.6150	2.7743	3.1191	1.0982	1.0965	2.2038	2.2620	2.8997	2.8112	3.0115	3.5996	2.9625	3.5592
C3	1.5694	1.5694		2.2112	1.5331	3.1716	2.2217	2.2916	2.2217	2.2916	1.0990	3.1012	2.1814	3.0150	2.1874	2.1874	3.9074	3.9074
C4	1.5715	1.5715	2.2112		3.5576	1.5387	2.2320	2.2870	2.2320	2.2870	2.7529	1.0970	3.7033	2.1912	4.2262	4.2262	2.1896	2.1896
C5	2.6692	2.6692	1.5331	3.5576		4.6865	2.7714	3.3467	2.7714	3.3467	2.1606	4.2363	1.0991	4.5341	1.0993	1.0993	5.3843	5.3843
C6	2.6150	2.6150	3.1716	1.5387	4.6865		3.4991	2.7671	3.4991	2.7671	3.1995	2.1623	5.0593	1.0989	5.2434	5.2434	1.0990	1.0990
H7	1.0982	2.7743	2.2217	2.2320	2.7714	3.4991		1.7791	2.9645	3.8353	3.0781	2.4686	2.6077	3.8610	3.8123	3.0446	4.3683	3.7167
H8	1.0965	3.1191	2.2916	2.2870	3.3467	2.7671	1.7791		3.8353	3.8943	2.4911	2.9844	3.7332	2.7656	4.2806	3.3777	3.8452	2.8044
H9	2.7743	1.0982	2.2217	2.2320	2.7714	3.4991	2.9645	3.8353		1.7791	3.0781	2.4686	2.6077	3.8610	3.0446	3.8123	3.7167	4.3683
H10	3.1191	1.0965	2.2916	2.2870	3.3467	2.7671	3.8353	3.8943	1.7791		2.4911	2.9844	3.7332	2.7656	3.3777	4.2806	2.8044	3.8452
H11	2.2038	2.2038	1.0990	2.7529	2.1606	3.1995	3.0781	2.4911	3.0781	2.4911		3.7972	3.0807	2.6665	2.5165	2.5165	3.9436	3.9436
H12	2.2620	2.2620	3.1012	1.0970	4.2363	2.1623	2.4686	2.9844	2.4686	2.9844	3.7972		4.1142	3.0851	4.9398	4.9398	2.5152	2.5152
H13	2.8997	2.8997	2.1814	3.7033	1.0991	5.0593	2.6077	3.7332	2.6077	3.7332	3.0807	4.1142		5.1300	1.7753	1.7753	5.7059	5.7059
H14	2.8112	2.8112	3.0150	2.1912	4.5341	1.0989	3.8610	2.7656	3.8610	2.7656	2.6665	3.0851	5.1300		4.9861	4.9861	1.7740	1.7740
H15	3.5996	3.0115	2.1874	4.2262	1.0993	5.2434	3.8123	4.2806	3.0446	3.3777	2.5165	4.9398	1.7753	4.9861		1.7756	5.8034	6.0692
H16	3.0115	3.5996	2.1874	4.2262	1.0993	5.2434	3.0446	3.3777	3.8123	4.2806	2.5165	4.9398	1.7753	4.9861	1.7756		6.0692	5.8034
H17	3.5592	2.9625	3.9074	2.1896	5.3843	1.0990	4.3683	3.8452	3.7167	2.8044	3.9436	2.5152	5.7059	1.7740	5.8034	6.0692		1.7771
H18	2.9625	3.5592	3.9074	2.1896	5.3843	1.0990	3.7167	2.8044	4.3683	3.8452	3.9436	2.5152	5.7059	1.7740	6.0692	5.8034	1.7771

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	88.467	C1	C3	C5	118.704
C1	C3	H11	110.112	C1	C4	C2	88.313
C1	C4	C6	114.437	C1	C4	H12	114.747
C2	C3	C5	118.704	C2	C3	H11	110.112
C2	C4	C6	114.437	C2	C4	H12	114.747
C3	C1	C4	89.497	C3	C1	H7	111.565
C3	C1	H8	117.442	C3	C2	C4	89.497
C3	C2	H9	111.565	C3	C2	H10	117.442
C3	C5	H13	110.858	C3	C5	H15	111.329
C3	C5	H16	111.329	C4	C1	H7	112.237
C4	C1	H8	116.883	C4	C2	H9	112.237
C4	C2	H10	116.883	C4	C6	H14	111.255
C4	C6	H17	111.124	C4	C6	H18	111.124
C5	C3	H11	109.229	C6	C4	H12	109.091
H7	C1	H8	108.318	H9	C2	H10	108.318
H13	C5	H15	107.713	H13	C5	H16	107.713
H14	C6	H17	107.636	H14	C6	H18	107.636
H15	C5	H16	107.728	H17	C6	H18	107.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.509
2	C	-0.509
3	C	0.025
4	C	0.006
5	C	-0.710
6	C	-0.693
7	H	0.198
8	H	0.202
9	H	0.198
10	H	0.202
11	H	0.199
12	H	0.199
13	H	0.197
14	H	0.197
15	H	0.199
16	H	0.199
17	H	0.200
18	H	0.200

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

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.723	0.307	0.000
y	0.307	-40.149	0.000
z	0.000	0.000	-39.867

Traceless
	x	y	z
x	1.285	0.307	0.000
y	0.307	-0.855	0.000
z	0.000	0.000	-0.431

Polar
3z²-r²	-0.862
x²-y²	1.427
xy	0.307
xz	0.000
yz	0.000

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

	x	y	z
x	8.188	-0.623	0.000
y	-0.623	10.134	0.000
z	0.000	0.000	8.754

<r²> (average value of r²) Å²

<r²>	196.221
(<r²>)^1/2	14.008

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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