CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.862411
Energy at 298.15K	-235.875769
HF Energy	-235.862411
Nuclear repulsion energy	248.673219

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2984	125.00
2	A'	3100	2978	16.13
3	A'	3095	2974	26.84
4	A'	3060	2940	17.10
5	A'	3047	2928	8.47
6	A'	3043	2924	15.19
7	A'	3030	2911	34.75
8	A'	3029	2910	23.85
9	A'	1516	1457	7.36
10	A'	1511	1452	0.73
11	A'	1507	1448	2.17
12	A'	1427	1371	3.57
13	A'	1424	1368	0.87
14	A'	1388	1334	0.68
15	A'	1370	1316	12.65
16	A'	1287	1237	1.03
17	A'	1257	1208	0.30
18	A'	1204	1157	0.29
19	A'	1130	1086	0.41
20	A'	1050	1008	0.94
21	A'	966	929	1.02
22	A'	946	908	0.74
23	A'	868	834	0.95
24	A'	800	768	0.69
25	A'	647	621	1.57
26	A'	430	413	0.12
27	A'	324	311	0.09
28	A'	90	86	0.01
29	A"	3102	2980	38.65
30	A"	3099	2977	26.92
31	A"	3097	2975	10.48
32	A"	3045	2925	72.33
33	A"	1513	1454	2.75
34	A"	1511	1452	0.10
35	A"	1487	1429	1.74
36	A"	1302	1251	1.26
37	A"	1280	1230	0.02
38	A"	1239	1190	0.14
39	A"	1149	1104	0.58
40	A"	1135	1090	0.00
41	A"	1002	963	2.86
42	A"	908	872	0.00
43	A"	903	867	0.02
44	A"	812	780	0.25
45	A"	377	362	0.01
46	A"	260	249	0.11
47	A"	255	245	0.00
48	A"	238	229	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36680.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 35243.0 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/6-31G**

A	B	C
0.26027	0.07631	0.06942

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.248	0.080	1.085
C2	0.248	0.080	-1.085
C3	-0.658	0.729	0.000
C4	0.841	-0.868	0.000
C5	-0.834	2.243	0.000
C6	0.248	-2.277	0.000
H7	0.993	0.789	1.464
H8	-0.246	-0.390	1.943
H9	0.993	0.789	-1.464
H10	-0.246	-0.390	-1.943
H11	-1.644	0.250	0.000
H12	1.935	-0.939	0.000
H13	0.139	2.749	0.000
H14	-0.848	-2.251	0.000
H15	-1.386	2.580	-0.885
H16	-1.386	2.580	0.885
H17	0.566	-2.839	-0.886
H18	0.566	-2.839	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1708	1.5559	1.5584	2.6510	2.5952	1.0958	1.0956	2.7490	3.1043	2.1885	2.2494	2.8835	2.7947	3.5785	2.9938	3.5366	2.9430
C2	2.1708		1.5559	1.5584	2.6510	2.5952	2.7490	3.1043	1.0958	1.0956	2.1885	2.2494	2.8835	2.7947	2.9938	3.5785	2.9430	3.5366
C3	1.5559	1.5559		2.1906	1.5241	3.1400	2.2078	2.2798	2.2078	2.2798	1.0964	3.0828	2.1716	2.9855	2.1774	2.1774	3.8747	3.8747
C4	1.5584	1.5584	2.1906		3.5334	1.5287	2.2163	2.2772	2.2163	2.2772	2.7256	1.0958	3.6849	2.1823	4.1995	4.1995	2.1782	2.1782
C5	2.6510	2.6510	1.5241	3.5334		4.6480	2.7562	3.3246	2.7562	3.3246	2.1514	4.2176	1.0963	4.4935	1.0962	1.0962	5.3451	5.3451
C6	2.5952	2.5952	3.1400	1.5287	4.6480		3.4784	2.7535	3.4784	2.7535	3.1576	2.1530	5.0276	1.0962	5.2012	5.2012	1.0960	1.0960
H7	1.0958	2.7490	2.2078	2.2163	2.7562	3.4784		1.7759	2.9281	3.8122	3.0645	2.4523	2.5917	3.8431	3.7932	3.0340	4.3435	3.6984
H8	1.0956	3.1043	2.2798	2.2772	3.3246	2.7535	1.7759		3.8122	3.8861	2.4782	2.9717	3.7117	2.7568	4.2569	3.3530	3.8288	2.7883
H9	2.7490	1.0958	2.2078	2.2163	2.7562	3.4784	2.9281	3.8122		1.7759	3.0645	2.4523	2.5917	3.8431	3.0340	3.7932	3.6984	4.3435
H10	3.1043	1.0956	2.2798	2.2772	3.3246	2.7535	3.8122	3.8861	1.7759		2.4782	2.9717	3.7117	2.7568	3.3530	4.2569	2.7883	3.8288
H11	2.1885	2.1885	1.0964	2.7256	2.1514	3.1576	3.0645	2.4782	3.0645	2.4782		3.7714	3.0699	2.6246	2.5063	2.5063	3.9004	3.9004
H12	2.2494	2.2494	3.0828	1.0958	4.2176	2.1530	2.4523	2.9717	2.4523	2.9717	3.7714		4.1020	3.0759	4.9187	4.9187	2.5038	2.5038
H13	2.8835	2.8835	2.1716	3.6849	1.0963	5.0276	2.5917	3.7117	2.5917	3.7117	3.0699	4.1020		5.0960	1.7705	1.7705	5.6740	5.6740
H14	2.7947	2.7947	2.9855	2.1823	4.4935	1.0962	3.8431	2.7568	3.8431	2.7568	2.6246	3.0759	5.0960		4.9409	4.9409	1.7688	1.7688
H15	3.5785	2.9938	2.1774	4.1995	1.0962	5.2012	3.7932	4.2569	3.0340	3.3530	2.5063	4.9187	1.7705	4.9409		1.7701	5.7602	6.0263
H16	2.9938	3.5785	2.1774	4.1995	1.0962	5.2012	3.0340	3.3530	3.7932	4.2569	2.5063	4.9187	1.7705	4.9409	1.7701		6.0263	5.7602
H17	3.5366	2.9430	3.8747	2.1782	5.3451	1.0960	4.3435	3.8288	3.6984	2.7883	3.9004	2.5038	5.6740	1.7688	5.7602	6.0263		1.7717
H18	2.9430	3.5366	3.8747	2.1782	5.3451	1.0960	3.6984	2.7883	4.3435	3.8288	3.9004	2.5038	5.6740	1.7688	6.0263	5.7602	1.7717

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	88.469	C1	C3	C5	118.783
C1	C3	H11	109.993	C1	C4	C2	88.291
C1	C4	C6	114.412	C1	C4	H12	114.759
C2	C3	C5	118.783	C2	C3	H11	109.993
C2	C4	C6	114.412	C2	C4	H12	114.759
C3	C1	C4	89.400	C3	C1	H7	111.551
C3	C1	H8	117.532	C3	C2	C4	89.400
C3	C2	H9	111.551	C3	C2	H10	117.532
C3	C5	H13	110.877	C3	C5	H15	111.347
C3	C5	H16	111.347	C4	C1	H7	112.059
C4	C1	H8	117.116	C4	C2	H9	112.059
C4	C2	H10	117.116	C4	C6	H14	111.419
C4	C6	H17	111.104	C4	C6	H18	111.104
C5	C3	H11	109.275	C6	C4	H12	109.125
H7	C1	H8	108.271	H9	C2	H10	108.271
H13	C5	H15	107.708	H13	C5	H16	107.708
H14	C6	H17	107.588	H14	C6	H18	107.588
H15	C5	H16	107.679	H17	C6	H18	107.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.177
3	C	-0.053
4	C	-0.072
5	C	-0.317
6	C	-0.312
7	H	0.088
8	H	0.086
9	H	0.088
10	H	0.086
11	H	0.085
12	H	0.079
13	H	0.096
14	H	0.098
15	H	0.101
16	H	0.101
17	H	0.100
18	H	0.100

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

	x	y	z	Total
	-0.024	0.000	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.300	0.290	0.000
y	0.290	-40.189	0.000
z	0.000	0.000	-40.003

Traceless
	x	y	z
x	0.796	0.290	0.000
y	0.290	-0.537	0.000
z	0.000	0.000	-0.258

Polar
3z²-r²	-0.517
x²-y²	0.888
xy	0.290
xz	0.000
yz	0.000

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

	x	y	z
x	8.580	-0.566	0.000
y	-0.566	10.258	0.000
z	0.000	0.000	8.916

<r²> (average value of r²) Å²

<r²>	193.332
(<r²>)^1/2	13.904

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

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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