CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

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 BLYP/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-235.683062
Energy at 298.15K	-235.696215
HF Energy	-235.683062
Nuclear repulsion energy	246.208443

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	3015	130.96
2	A'	3003	3008	21.52
3	A'	2998	3002	25.76
4	A'	2964	2968	12.13
5	A'	2950	2955	8.39
6	A'	2947	2951	19.15
7	A'	2937	2942	36.03
8	A'	2934	2939	28.93
9	A'	1433	1435	5.76
10	A'	1427	1430	0.33
11	A'	1425	1427	3.52
12	A'	1356	1358	1.73
13	A'	1354	1356	0.25
14	A'	1323	1325	0.23
15	A'	1306	1308	15.85
16	A'	1228	1230	0.88
17	A'	1203	1205	0.13
18	A'	1155	1157	0.51
19	A'	1090	1092	0.48
20	A'	1012	1014	2.31
21	A'	928	929	0.67
22	A'	903	905	0.64
23	A'	839	841	0.81
24	A'	770	771	0.64
25	A'	628	629	1.30
26	A'	422	422	0.12
27	A'	313	313	0.06
28	A'	77	77	0.01
29	A"	3005	3009	35.84
30	A"	3002	3006	12.98
31	A"	3000	3005	26.17
32	A"	2950	2955	81.27
33	A"	1430	1432	2.21
34	A"	1427	1429	0.53
35	A"	1406	1408	1.60
36	A"	1242	1244	1.95
37	A"	1223	1224	0.06
38	A"	1182	1184	0.21
39	A"	1100	1102	0.27
40	A"	1085	1086	0.01
41	A"	967	968	2.27
42	A"	872	873	0.00
43	A"	863	865	0.03
44	A"	783	785	0.13
45	A"	368	369	0.01
46	A"	258	258	0.03
47	A"	247	248	0.03
48	A"	232	232	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35285.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 35342.4 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 BLYP/cc-pVDZ

A	B	C
0.25782	0.07478	0.06778

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.228	0.068	1.097
C2	0.228	0.068	-1.097
C3	-0.656	0.760	0.000
C4	0.820	-0.891	0.000
C5	-0.761	2.288	0.000
C6	0.228	-2.308	0.000
H7	0.991	0.760	1.508
H8	-0.302	-0.413	1.945
H9	0.991	0.760	-1.508
H10	-0.302	-0.413	-1.945
H11	-1.676	0.322	0.000
H12	1.928	-0.956	0.000
H13	0.245	2.760	0.000
H14	-0.883	-2.287	0.000
H15	-1.304	2.658	-0.896
H16	-1.304	2.658	0.896
H17	0.550	-2.879	-0.897
H18	0.550	-2.879	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1942	1.5697	1.5725	2.6669	2.6171	1.1094	1.1094	2.8015	3.1252	2.2123	2.2672	2.9070	2.8253	3.6095	3.0162	3.5724	2.9711
C2	2.1942		1.5697	1.5725	2.6669	2.6171	2.8015	3.1252	1.1094	1.1094	2.2123	2.2672	2.9070	2.8253	3.0162	3.6095	2.9711	3.5724
C3	1.5697	1.5697		2.2143	1.5320	3.1930	2.2333	2.2990	2.2333	2.2990	1.1104	3.1014	2.1935	3.0554	2.1967	2.1967	3.9371	3.9371
C4	1.5725	1.5725	2.2143		3.5504	1.5366	2.2421	2.2956	2.2421	2.2956	2.7753	1.1095	3.6952	2.2025	4.2317	4.2317	2.1980	2.1980
C5	2.6669	2.6669	1.5320	3.5504		4.7018	2.7715	3.3604	2.7715	3.3604	2.1690	4.2134	1.1113	4.5770	1.1109	1.1109	5.4060	5.4060
C6	2.6171	2.6171	3.1930	1.5366	4.7018		3.5029	2.7669	3.5029	2.7669	3.2471	2.1725	5.0681	1.1110	5.2739	5.2739	1.1106	1.1106
H7	1.1094	2.8015	2.2333	2.2421	2.7715	3.5029		1.7996	3.0159	3.8693	3.0955	2.4685	2.6134	3.8821	3.8276	3.0409	4.3839	3.7162
H8	1.1094	3.1252	2.2990	2.2956	3.3604	2.7669	1.7996		3.8693	3.8904	2.4928	3.0079	3.7616	2.7629	4.3022	3.3968	3.8577	2.8116
H9	2.8015	1.1094	2.2333	2.2421	2.7715	3.5029	3.0159	3.8693		1.7996	3.0955	2.4685	2.6134	3.8821	3.0409	3.8276	3.7162	4.3839
H10	3.1252	1.1094	2.2990	2.2956	3.3604	2.7669	3.8693	3.8904	1.7996		2.4928	3.0079	3.7616	2.7629	3.3968	4.3022	2.8116	3.8577
H11	2.2123	2.2123	1.1104	2.7753	2.1690	3.2471	3.0955	2.4928	3.0955	2.4928		3.8238	3.1041	2.7269	2.5295	2.5295	4.0008	4.0008
H12	2.2672	2.2672	3.1014	1.1095	4.2134	2.1725	2.4685	3.0079	2.4685	3.0079	3.8238		4.0785	3.1101	4.9301	4.9301	2.5302	2.5302
H13	2.9070	2.9070	2.1935	3.6952	1.1113	5.0681	2.6134	3.7616	2.6134	3.7616	3.1041	4.0785		5.1713	1.7926	1.7926	5.7177	5.7177
H14	2.8253	2.8253	3.0554	2.2025	4.5770	1.1110	3.8821	2.7629	3.8821	2.7629	2.7269	3.1101	5.1713		5.0432	5.0432	1.7911	1.7911
H15	3.6095	3.0162	2.1967	4.2317	1.1109	5.2739	3.8276	4.3022	3.0409	3.3968	2.5295	4.9301	1.7926	5.0432		1.7917	5.8393	6.1082
H16	3.0162	3.6095	2.1967	4.2317	1.1109	5.2739	3.0409	3.3968	3.8276	4.3022	2.5295	4.9301	1.7926	5.0432	1.7917		6.1082	5.8393
H17	3.5724	2.9711	3.9371	2.1980	5.4060	1.1106	4.3839	3.8577	3.7162	2.8116	4.0008	2.5302	5.7177	1.7911	5.8393	6.1082		1.7933
H18	2.9711	3.5724	3.9371	2.1980	5.4060	1.1106	3.7162	2.8116	4.3839	3.8577	4.0008	2.5302	5.7177	1.7911	6.1082	5.8393	1.7933

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	88.678	C1	C3	C5	118.591
C1	C3	H11	110.087	C1	C4	C2	88.481
C1	C4	C6	114.651	C1	C4	H12	114.316
C2	C3	C5	118.591	C2	C3	H11	110.087
C2	C4	C6	114.651	C2	C4	H12	114.316
C3	C1	C4	89.612	C3	C1	H7	111.793
C3	C1	H8	117.176	C3	C2	C4	89.612
C3	C2	H9	111.793	C3	C2	H10	117.176
C3	C5	H13	111.166	C3	C5	H15	111.441
C3	C5	H16	111.441	C4	C1	H7	112.294
C4	C1	H8	116.678	C4	C2	H9	112.294
C4	C2	H10	116.678	C4	C6	H14	111.578
C4	C6	H17	111.241	C4	C6	H18	111.241
C5	C3	H11	109.303	C6	C4	H12	109.314
H7	C1	H8	108.401	H9	C2	H10	108.401
H13	C5	H15	107.549	H13	C5	H16	107.549
H14	C6	H17	107.451	H14	C6	H18	107.451
H15	C5	H16	107.492	H17	C6	H18	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.118
2	C	0.118
3	C	-0.091
4	C	-0.100
5	C	0.067
6	C	0.063
7	H	-0.025
8	H	-0.022
9	H	-0.025
10	H	-0.022
11	H	-0.039
12	H	-0.048
13	H	-0.002
14	H	-0.002
15	H	0.003
16	H	0.003
17	H	0.003
18	H	0.003

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

	x	y	z	Total
	-0.033	0.000	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.108	0.189	0.000
y	0.189	-41.041	0.000
z	0.000	0.000	-40.961

Traceless
	x	y	z
x	0.893	0.189	0.000
y	0.189	-0.506	0.000
z	0.000	0.000	-0.386

Polar
3z²-r²	-0.773
x²-y²	0.933
xy	0.189
xz	0.000
yz	0.000

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

	x	y	z
x	9.293	-0.604	0.000
y	-0.604	11.445	0.000
z	0.000	0.000	9.731

<r²> (average value of r²) Å²

<r²>	197.477
(<r²>)^1/2	14.053

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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