CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVTZ

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 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/cc-pVTZ

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

Geometric Data calculated at BLYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.772119
Energy at 298.15K	-235.785338
Nuclear repulsion energy	252.811081

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3019	84.08
2	A'	3004	2995	39.40
3	A'	3003	2994	44.46
4	A'	2998	2989	8.89
5	A'	2982	2973	28.79
6	A'	2969	2961	11.33
7	A'	2944	2935	38.73
8	A'	2938	2929	31.83
9	A'	1475	1470	2.06
10	A'	1469	1464	1.93
11	A'	1458	1454	4.17
12	A'	1450	1446	0.04
13	A'	1385	1381	1.03
14	A'	1366	1362	6.29
15	A'	1269	1265	4.45
16	A'	1247	1243	4.35
17	A'	1193	1190	3.19
18	A'	1172	1169	0.74
19	A'	970	967	0.22
20	A'	952	949	0.29
21	A'	918	915	0.15
22	A'	880	877	0.08
23	A'	837	835	0.06
24	A'	689	687	1.05
25	A'	589	587	0.70
26	A'	390	389	0.38
27	A'	341	340	0.00
28	A'	119	118	0.00
29	A"	3008	2999	11.65
30	A"	2995	2986	57.98
31	A"	2988	2979	9.22
32	A"	2965	2956	88.49
33	A"	1473	1468	6.32
34	A"	1452	1447	0.36
35	A"	1447	1442	2.90
36	A"	1238	1234	0.07
37	A"	1222	1218	0.15
38	A"	1188	1184	0.01
39	A"	1144	1140	2.03
40	A"	1060	1057	0.02
41	A"	965	962	0.00
42	A"	901	898	1.31
43	A"	835	833	0.01
44	A"	770	767	0.08
45	A"	380	379	0.03
46	A"	296	295	0.01
47	A"	256	255	0.00
48	A"	220	219	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35417.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35311.1 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 BLYP/cc-pVTZ

A	B	C
0.16316	0.10103	0.09250

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.412	0.000
C2	0.315	-1.762	0.000
C3	-0.085	-0.723	1.094
C4	-0.085	-0.723	-1.094
C5	1.228	1.215	0.000
C6	-1.297	1.351	0.000
H7	1.388	-1.979	0.000
H8	-0.227	-2.713	0.000
H9	0.603	-0.592	1.938
H10	0.603	-0.592	-1.938
H11	-1.090	-0.906	1.492
H12	-1.090	-0.906	-1.492
H13	2.107	0.557	0.000
H14	-2.239	0.786	0.000
H15	1.294	1.859	-0.888
H16	1.294	1.859	0.888
H17	-1.296	2.000	0.887
H18	-1.296	2.000	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2103	1.5766	1.5766	1.5390	1.5332	2.8087	3.1286	2.2887	2.2887	2.2305	2.2305	2.1964	2.1862	2.1870	2.1870	2.1853	2.1853
C2	2.2103		1.5606	1.5606	3.1136	3.5048	1.0955	1.0950	2.2823	2.2823	2.2205	2.2205	2.9303	3.6069	3.8544	3.8544	4.1872	4.1872
C3	1.5766	1.5606		2.1882	2.5838	2.6394	2.2238	2.2756	1.0968	3.1122	1.0968	2.7806	2.7636	2.8484	3.5350	2.9342	2.9876	3.5787
C4	1.5766	1.5606	2.1882		2.5838	2.6394	2.2238	2.2756	3.1122	1.0968	2.7806	1.0968	2.7636	2.8484	2.9342	3.5350	3.5787	2.9876
C5	1.5390	3.1136	2.5838	2.5838		2.5293	3.1980	4.1890	2.7225	2.7225	3.4787	3.4787	1.0978	3.4936	1.0990	1.0990	2.7884	2.7884
C6	1.5332	3.5048	2.6394	2.6394	2.5293		4.2778	4.2021	3.3379	3.3379	2.7132	2.7132	3.4956	1.0978	2.7863	2.7863	1.0995	1.0995
H7	2.8087	1.0955	2.2238	2.2238	3.1980	4.2778		1.7746	2.5096	2.5096	3.0854	3.0854	2.6356	4.5609	3.9406	3.9406	4.8814	4.8814
H8	3.1286	1.0950	2.2756	2.2756	4.1890	4.2021	1.7746		2.9911	2.9911	2.4968	2.4968	4.0174	4.0359	4.8997	4.8997	4.9137	4.9137
H9	2.2887	2.2823	1.0968	3.1122	2.7225	3.3379	2.5096	2.9911		3.8766	1.7793	3.8382	2.7087	3.7057	3.8042	2.7544	3.3810	4.2787
H10	2.2887	2.2823	3.1122	1.0968	2.7225	3.3379	2.5096	2.9911	3.8766		3.8382	1.7793	2.7087	3.7057	2.7544	3.8042	4.2787	3.3810
H11	2.2305	2.2205	1.0968	2.7806	3.4787	2.7132	3.0854	2.4968	1.7793	3.8382		2.9836	3.8193	2.5315	4.3585	3.7010	2.9761	3.7616
H12	2.2305	2.2205	2.7806	1.0968	3.4787	2.7132	3.0854	2.4968	3.8382	1.7793	2.9836		3.8193	2.5315	3.7010	4.3585	3.7616	2.9761
H13	2.1964	2.9303	2.7636	2.7636	1.0978	3.4956	2.6356	4.0174	2.7087	2.7087	3.8193	3.8193		4.3517	1.7734	1.7734	3.8013	3.8013
H14	2.1862	3.6069	2.8484	2.8484	3.4936	1.0978	4.5609	4.0359	3.7057	3.7057	2.5315	2.5315	4.3517		3.7977	3.7977	1.7750	1.7750
H15	2.1870	3.8544	3.5350	2.9342	1.0990	2.7863	3.9406	4.8997	3.8042	2.7544	4.3585	3.7010	1.7734	3.7977		1.7760	3.1431	2.5940
H16	2.1870	3.8544	2.9342	3.5350	1.0990	2.7863	3.9406	4.8997	2.7544	3.8042	3.7010	4.3585	1.7734	3.7977	1.7760		2.5940	3.1431
H17	2.1853	4.1872	2.9876	3.5787	2.7884	1.0995	4.8814	4.9137	3.3810	4.2787	2.9761	3.7616	3.8013	1.7750	3.1431	2.5940		1.7738
H18	2.1853	4.1872	3.5787	2.9876	2.7884	1.0995	4.8814	4.9137	4.2787	3.3810	3.7616	2.9761	3.8013	1.7750	2.5940	3.1431	1.7738

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.582	C1	C3	H9	116.622
C1	C3	H11	111.843	C1	C4	C2	89.582
C1	C4	H10	116.622	C1	C4	H12	111.843
C1	C5	H13	111.723	C1	C5	H15	110.906
C1	C5	H16	110.906	C1	C6	H14	111.319
C1	C6	H17	111.139	C1	C6	H18	111.139
C2	C3	H9	117.299	C2	C3	H11	112.174
C2	C4	H10	117.299	C2	C4	H12	112.174
C3	C1	C4	87.893	C3	C1	C5	112.054
C3	C1	C6	116.143	C3	C2	C4	89.026
C3	C2	H7	112.518	C3	C2	H8	116.851
C4	C1	C5	112.054	C4	C1	C6	116.143
C4	C2	H7	112.518	C4	C2	H8	116.851
C5	C1	C6	110.835	H7	C2	H8	108.215
H9	C3	H11	108.417	H10	C4	H12	108.417
H13	C5	H15	107.663	H13	C5	H16	107.663
H14	C6	H17	107.764	H14	C6	H18	107.764
H15	C5	H16	107.808	H17	C6	H18	107.540

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.195
2	C	-0.154
3	C	-0.159
4	C	-0.159
5	C	-0.296
6	C	-0.280
7	H	0.071
8	H	0.072
9	H	0.063
10	H	0.063
11	H	0.064
12	H	0.064
13	H	0.078
14	H	0.073
15	H	0.076
16	H	0.076
17	H	0.077
18	H	0.077

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

	x	y	z	Total
	-0.008	0.022	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.741	0.298	0.000
y	0.298	-41.605	0.000
z	0.000	0.000	-41.390

Traceless
	x	y	z
x	0.757	0.298	0.000
y	0.298	-0.540	0.000
z	0.000	0.000	-0.217

Polar
3z²-r²	-0.435
x²-y²	0.864
xy	0.298
xz	0.000
yz	0.000

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

	x	y	z
x	10.543	-0.159	0.000
y	-0.159	11.611	0.000
z	0.000	0.000	10.417

<r²> (average value of r²) Å²

<r²>	171.531
(<r²>)^1/2	13.097

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All results from a given calculation for C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)