CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-234.404281
Energy at 298.15K	-234.417500
Nuclear repulsion energy	250.732811

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3053	62.53
2	A'	3042	3025	14.65
3	A'	3025	3008	43.52
4	A'	3019	3002	19.59
5	A'	3010	2994	19.68
6	A'	2997	2981	10.35
7	A'	2959	2943	30.17
8	A'	2954	2937	25.92
9	A'	1532	1523	3.56
10	A'	1521	1513	4.46
11	A'	1512	1504	1.25
12	A'	1496	1487	1.06
13	A'	1426	1418	1.26
14	A'	1408	1400	7.90
15	A'	1292	1285	5.67
16	A'	1252	1245	10.12
17	A'	1212	1206	1.56
18	A'	1178	1172	0.95
19	A'	985	979	0.71
20	A'	963	958	0.22
21	A'	921	916	0.27
22	A'	872	867	0.52
23	A'	843	838	0.40
24	A'	683	679	2.02
25	A'	589	586	0.77
26	A'	378	376	0.21
27	A'	336	334	0.08
28	A'	116	115	0.01
29	A"	3050	3033	8.30
30	A"	3015	2999	57.54
31	A"	3008	2992	2.65
32	A"	2993	2976	57.10
33	A"	1536	1528	6.55
34	A"	1515	1507	0.06
35	A"	1490	1482	3.31
36	A"	1254	1247	0.36
37	A"	1240	1233	0.00
38	A"	1206	1199	0.58
39	A"	1156	1150	5.82
40	A"	1087	1081	0.24
41	A"	999	993	0.00
42	A"	879	874	1.09
43	A"	832	827	0.02
44	A"	773	769	0.20
45	A"	373	371	0.34
46	A"	300	298	0.01
47	A"	265	263	0.02
48	A"	229	227	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35893.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35696.2 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/3-21G

A	B	C
0.15989	0.09943	0.09126

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.422	0.000
C2	0.315	-1.779	0.000
C3	-0.088	-0.723	1.113
C4	-0.088	-0.723	-1.113
C5	1.245	1.209	0.000
C6	-1.306	1.369	0.000
H7	1.395	-1.984	0.000
H8	-0.244	-2.725	0.000
H9	0.614	-0.587	1.949
H10	0.614	-0.587	-1.949
H11	-1.104	-0.906	1.498
H12	-1.104	-0.906	-1.498
H13	2.108	0.522	0.000
H14	-2.248	0.793	0.000
H15	1.313	1.852	-0.896
H16	1.313	1.852	0.896
H17	-1.294	2.017	0.895
H18	-1.294	2.017	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2375	1.5965	1.5965	1.5487	1.5430	2.8261	3.1507	2.3039	2.3039	2.2444	2.2444	2.1989	2.1916	2.1939	2.1939	2.1909	2.1909
C2	2.2375		1.5860	1.5860	3.1300	3.5409	1.0999	1.0988	2.3041	2.3041	2.2402	2.2402	2.9178	3.6314	3.8711	3.8711	4.2189	4.2189
C3	1.5965	1.5860		2.2254	2.5982	2.6643	2.2423	2.2957	1.1002	3.1439	1.1014	2.8070	2.7594	2.8642	3.5540	2.9400	3.0016	3.6046
C4	1.5965	1.5860	2.2254		2.5982	2.6643	2.2423	2.2957	3.1439	1.1002	2.8070	1.1014	2.7594	2.8642	2.9400	3.5540	3.6046	3.0016
C5	1.5487	3.1300	2.5982	2.5982		2.5565	3.1965	4.2070	2.7245	2.7245	3.4979	3.4979	1.1033	3.5178	1.1046	1.1046	2.8111	2.8111
C6	1.5430	3.5409	2.6643	2.6643	2.5565		4.3057	4.2295	3.3630	3.3630	2.7311	2.7311	3.5181	1.1035	2.8106	2.8106	1.1050	1.1050
H7	2.8261	1.0999	2.2423	2.2423	3.1965	4.3057		1.7997	2.5219	2.5219	3.1067	3.1067	2.6052	4.5812	3.9397	3.9397	4.9029	4.9029
H8	3.1507	1.0988	2.2957	2.2957	4.2070	4.2295	1.7997		3.0177	3.0177	2.5084	2.5084	4.0101	4.0492	4.9173	4.9173	4.9385	4.9385
H9	2.3039	2.3041	1.1002	3.1439	2.7245	3.3630	2.5219	3.0177		3.8976	1.8042	3.8641	2.6948	3.7274	3.8118	2.7471	3.3956	4.3020
H10	2.3039	2.3041	3.1439	1.1002	2.7245	3.3630	2.5219	3.0177	3.8976		3.8641	1.8042	2.6948	3.7274	2.7471	3.8118	4.3020	3.3956
H11	2.2444	2.2402	1.1014	2.8070	3.4979	2.7311	3.1067	2.5084	1.8042	3.8641		2.9956	3.8211	2.5378	4.3793	3.7164	2.9902	3.7820
H12	2.2444	2.2402	2.8070	1.1014	3.4979	2.7311	3.1067	2.5084	3.8641	1.8042	2.9956		3.8211	2.5378	3.7164	4.3793	3.7820	2.9902
H13	2.1989	2.9178	2.7594	2.7594	1.1033	3.5181	2.6052	4.0101	2.6948	2.6948	3.8211	3.8211		4.3649	1.7897	1.7897	3.8227	3.8227
H14	2.1916	3.6314	2.8642	2.8642	3.5178	1.1035	4.5812	4.0492	3.7274	3.7274	2.5378	2.5378	4.3649		3.8219	3.8219	1.7907	1.7907
H15	2.1939	3.8711	3.5540	2.9400	1.1046	2.8106	3.9397	4.9173	3.8118	2.7471	4.3793	3.7164	1.7897	3.8219		1.7916	3.1678	2.6130
H16	2.1939	3.8711	2.9400	3.5540	1.1046	2.8106	3.9397	4.9173	2.7471	3.8118	3.7164	4.3793	1.7897	3.8219	1.7916		2.6130	3.1678
H17	2.1909	4.2189	3.0016	3.6046	2.8111	1.1050	4.9029	4.9385	3.3956	4.3020	2.9902	3.7820	3.8227	1.7907	3.1678	2.6130		1.7900
H18	2.1909	4.2189	3.6046	3.0016	2.8111	1.1050	4.9029	4.9385	4.3020	3.3956	3.7820	2.9902	3.8227	1.7907	2.6130	3.1678	1.7900

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	89.342	C1	C3	H9	116.154
C1	C3	H11	111.259	C1	C4	C2	89.342
C1	C4	H10	116.154	C1	C4	H12	111.259
C1	C5	H13	110.909	C1	C5	H15	110.435
C1	C5	H16	110.435	C1	C6	H14	110.710
C1	C6	H17	110.569	C1	C6	H18	110.569
C2	C3	H9	116.971	C2	C3	H11	111.666
C2	C4	H10	116.971	C2	C4	H12	111.666
C3	C1	C4	88.365	C3	C1	C5	111.391
C3	C1	C6	116.117	C3	C2	C4	89.103
C3	C2	H7	111.924	C3	C2	H8	116.351
C4	C1	C5	111.391	C4	C1	C6	116.117
C4	C2	H7	111.924	C4	C2	H8	116.351
C5	C1	C6	111.561	H7	C2	H8	109.877
H9	C3	H11	110.070	H10	C4	H12	110.070
H13	C5	H15	108.299	H13	C5	H16	108.299
H14	C6	H17	108.357	H14	C6	H18	108.357
H15	C5	H16	108.382	H17	C6	H18	108.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.354
3	C	-0.312
4	C	-0.312
5	C	-0.490
6	C	-0.506
7	H	0.177
8	H	0.168
9	H	0.163
10	H	0.163
11	H	0.173
12	H	0.173
13	H	0.172
14	H	0.168
15	H	0.170
16	H	0.170
17	H	0.171
18	H	0.171

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

	x	y	z	Total
	-0.013	0.053	0.000	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.595	0.214	0.000
y	0.214	-40.445	0.000
z	0.000	0.000	-40.284

Traceless
	x	y	z
x	0.769	0.214	0.000
y	0.214	-0.505	0.000
z	0.000	0.000	-0.264

Polar
3z²-r²	-0.529
x²-y²	0.849
xy	0.214
xz	0.000
yz	0.000

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

	x	y	z
x	8.600	-0.080	0.000
y	-0.080	9.379	0.000
z	0.000	0.000	8.456

<r²> (average value of r²) Å²

<r²>	172.913
(<r²>)^1/2	13.150

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

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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