CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/cc-pVTZ

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

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.616314
Energy at 298.15K	-234.629579
Nuclear repulsion energy	257.443244

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3019	38.48
2	A'	3032	2999	21.93
3	A'	3030	2996	29.83
4	A'	3027	2994	6.61
5	A'	2993	2961	23.56
6	A'	2976	2943	6.91
7	A'	2949	2917	23.52
8	A'	2947	2914	25.12
9	A'	1431	1415	3.22
10	A'	1424	1408	4.86
11	A'	1411	1395	8.53
12	A'	1396	1381	0.60
13	A'	1342	1327	13.27
14	A'	1334	1319	21.28
15	A'	1280	1266	4.28
16	A'	1269	1255	6.80
17	A'	1192	1179	1.77
18	A'	1163	1151	0.18
19	A'	999	989	0.18
20	A'	973	962	2.59
21	A'	923	913	0.63
22	A'	910	900	0.81
23	A'	860	851	0.13
24	A'	698	690	1.09
25	A'	589	582	2.20
26	A'	385	381	0.45
27	A'	335	332	0.03
28	A'	158	156	0.01
29	A"	3032	2999	14.60
30	A"	3027	2994	22.08
31	A"	3023	2990	10.30
32	A"	2972	2939	57.80
33	A"	1423	1408	12.06
34	A"	1397	1382	0.87
35	A"	1391	1375	10.10
36	A"	1223	1210	0.65
37	A"	1198	1185	0.51
38	A"	1179	1166	0.05
39	A"	1139	1126	3.23
40	A"	1040	1028	0.03
41	A"	946	936	1.93
42	A"	938	928	0.79
43	A"	866	857	0.25
44	A"	764	755	0.21
45	A"	368	364	0.04
46	A"	289	286	0.02
47	A"	255	253	0.00
48	A"	219	216	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35382.0 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34996.3 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 LSDA/cc-pVTZ

A	B	C
0.16998	0.10590	0.09671

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.401	0.000
C2	0.388	-1.693	0.000
C3	-0.107	-0.713	1.065
C4	-0.107	-0.713	-1.065
C5	1.196	1.153	0.000
C6	-1.274	1.340	0.000
H7	1.483	-1.779	0.000
H8	-0.034	-2.706	0.000
H9	0.512	-0.553	1.960
H10	0.512	-0.553	-1.960
H11	-1.135	-0.948	1.383
H12	-1.135	-0.948	-1.383
H13	2.058	0.467	0.000
H14	-2.227	0.789	0.000
H15	1.278	1.796	-0.890
H16	1.278	1.796	0.890
H17	-1.258	1.992	0.888
H18	-1.258	1.992	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1512	1.5410	1.5410	1.5052	1.4980	2.6984	3.1076	2.2662	2.2662	2.1878	2.1878	2.1663	2.1549	2.1585	2.1585	2.1555	2.1555
C2	2.1512		1.5298	1.5298	2.9585	3.4584	1.0990	1.0975	2.2711	2.2711	2.1874	2.1874	2.7304	3.6052	3.7093	3.7093	4.1323	4.1323
C3	1.5410	1.5298		2.1306	2.5131	2.5906	2.1913	2.2613	1.1001	3.0925	1.1009	2.6653	2.6862	2.8079	3.4697	2.8714	2.9448	3.5295
C4	1.5410	1.5298	2.1306		2.5131	2.5906	2.1913	2.2613	3.0925	1.1001	2.6653	1.1009	2.6862	2.8079	2.8714	3.4697	3.5295	2.9448
C5	1.5052	2.9585	2.5131	2.5131		2.4774	2.9461	4.0504	2.6872	2.6872	3.4294	3.4294	1.1012	3.4426	1.1015	1.1015	2.7419	2.7419
C6	1.4980	3.4584	2.5906	2.5906	2.4774		4.1633	4.2322	3.2583	3.2583	2.6771	2.6771	3.4444	1.1008	2.7408	2.7408	1.1019	1.1019
H7	2.6984	1.0990	2.1913	2.1913	2.9461	4.1633		1.7779	2.5081	2.5081	3.0754	3.0754	2.3186	4.5126	3.6903	3.6903	4.7462	4.7462
H8	3.1076	1.0975	2.2613	2.2613	4.0504	4.2322	1.7779		2.9627	2.9627	2.4931	2.4931	3.8006	4.1266	4.7733	4.7733	4.9357	4.9357
H9	2.2662	2.2711	1.1001	3.0925	2.6872	3.2583	2.5081	2.9627		3.9207	1.7896	3.7475	2.6969	3.6258	3.7725	2.6925	3.2800	4.2101
H10	2.2662	2.2711	3.0925	1.1001	2.6872	3.2583	2.5081	2.9627	3.9207		3.7475	1.7896	2.6969	3.6258	2.6925	3.7725	4.2101	3.2800
H11	2.1878	2.1874	1.1009	2.6653	3.4294	2.6771	3.0754	2.4931	1.7896	3.7475		2.7652	3.7562	2.4743	4.3034	3.6871	2.9837	3.7170
H12	2.1878	2.1874	2.6653	1.1009	3.4294	2.6771	3.0754	2.4931	3.7475	1.7896	2.7652		3.7562	2.4743	3.6871	4.3034	3.7170	2.9837
H13	2.1663	2.7304	2.6862	2.6862	1.1012	3.4444	2.3186	3.8006	2.6969	2.6969	3.7562	3.7562		4.2970	1.7799	1.7799	3.7565	3.7565
H14	2.1549	3.6052	2.8079	2.8079	3.4426	1.1008	4.5126	4.1266	3.6258	3.6258	2.4743	2.4743	4.2970		3.7536	3.7536	1.7816	1.7816
H15	2.1585	3.7093	3.4697	2.8714	1.1015	2.7408	3.6903	4.7733	3.7725	2.6925	4.3034	3.6871	1.7799	3.7536		1.7809	3.1038	2.5435
H16	2.1585	3.7093	2.8714	3.4697	1.1015	2.7408	3.6903	4.7733	2.6925	3.7725	3.6871	4.3034	1.7799	3.7536	1.7809		2.5435	3.1038
H17	2.1555	4.1323	2.9448	3.5295	2.7419	1.1019	4.7462	4.9357	3.2800	4.2101	2.9837	3.7170	3.7565	1.7816	3.1038	2.5435		1.7768
H18	2.1555	4.1323	3.5295	2.9448	2.7419	1.1019	4.7462	4.9357	4.2101	3.2800	3.7170	2.9837	3.7565	1.7816	2.5435	3.1038	1.7768

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	88.937	C1	C3	H9	117.214
C1	C3	H11	110.703	C1	C4	C2	88.937
C1	C4	H10	117.214	C1	C4	H12	110.703
C1	C5	H13	111.488	C1	C5	H15	110.850
C1	C5	H16	110.850	C1	C6	H14	111.120
C1	C6	H17	111.091	C1	C6	H18	111.091
C2	C3	H9	118.530	C2	C3	H11	111.466
C2	C4	H10	118.530	C2	C4	H12	111.466
C3	C1	C4	87.466	C3	C1	C5	111.171
C3	C1	C6	116.953	C3	C2	C4	88.275
C3	C2	H7	111.895	C3	C2	H8	117.853
C4	C1	C5	111.171	C4	C1	C6	116.953
C4	C2	H7	111.895	C4	C2	H8	117.853
C5	C1	C6	111.162	H7	C2	H8	108.078
H9	C3	H11	108.788	H10	C4	H12	108.788
H13	C5	H15	107.813	H13	C5	H16	107.813
H14	C6	H17	107.962	H14	C6	H18	107.962
H15	C5	H16	107.876	H17	C6	H18	107.458

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.051
2	C	-0.228
3	C	-0.212
4	C	-0.212
5	C	-0.371
6	C	-0.326
7	H	0.108
8	H	0.107
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103
13	H	0.115
14	H	0.106
15	H	0.113
16	H	0.113
17	H	0.112
18	H	0.112

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

	x	y	z	Total
	-0.018	0.038	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.269	0.359	0.000
y	0.359	-40.982	0.000
z	0.000	0.000	-40.912

Traceless
	x	y	z
x	0.677	0.359	0.000
y	0.359	-0.391	0.000
z	0.000	0.000	-0.286

Polar
3z²-r²	-0.572
x²-y²	0.712
xy	0.359
xz	0.000
yz	0.000

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

	x	y	z
x	10.568	-0.165	0.000
y	-0.165	11.496	0.000
z	0.000	0.000	10.363

<r²> (average value of r²) Å²

<r²>	165.224
(<r²>)^1/2	12.854

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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