CCCBDB calculation results Page

using model chemistry: B97D3/6-31+G**

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 B97D3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-235.712750
Energy at 298.15K	-235.726081
HF Energy	-235.712750
Nuclear repulsion energy	253.710898

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3019	96.17
2	A'	3052	3000	53.04
3	A'	3048	2996	33.28
4	A'	3042	2989	13.74
5	A'	3013	2961	43.82
6	A'	2998	2946	15.14
7	A'	2972	2921	49.57
8	A'	2965	2914	46.95
9	A'	1488	1462	2.03
10	A'	1479	1453	2.21
11	A'	1469	1443	6.03
12	A'	1456	1431	0.03
13	A'	1392	1368	1.46
14	A'	1375	1351	8.21
15	A'	1288	1266	5.25
16	A'	1269	1247	5.69
17	A'	1206	1185	1.85
18	A'	1181	1161	0.59
19	A'	989	972	0.21
20	A'	966	949	0.50
21	A'	934	918	0.23
22	A'	901	886	0.18
23	A'	854	839	0.07
24	A'	699	687	1.12
25	A'	595	584	0.99
26	A'	399	392	0.55
27	A'	350	344	0.00
28	A'	150	148	0.00
29	A"	3051	2998	26.12
30	A"	3045	2993	52.45
31	A"	3038	2986	13.58
32	A"	2993	2941	111.84
33	A"	1485	1460	7.93
34	A"	1461	1435	0.28
35	A"	1453	1428	3.22
36	A"	1247	1226	0.26
37	A"	1228	1207	0.15
38	A"	1198	1177	0.01
39	A"	1156	1137	1.77
40	A"	1069	1050	0.03
41	A"	969	953	0.00
42	A"	925	909	2.04
43	A"	860	845	0.00
44	A"	778	765	0.12
45	A"	386	380	0.01
46	A"	302	297	0.01
47	A"	266	261	0.01
48	A"	220	216	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35863.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 35246.9 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 B97D3/6-31+G**

A	B	C
0.16436	0.10214	0.09337

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.407	0.000
C2	0.343	-1.743	0.000
C3	-0.093	-0.721	1.088
C4	-0.093	-0.721	-1.088
C5	1.222	1.199	0.000
C6	-1.296	1.351	0.000
H7	1.428	-1.912	0.000
H8	-0.158	-2.719	0.000
H9	0.574	-0.577	1.950
H10	0.574	-0.577	-1.950
H11	-1.108	-0.924	1.458
H12	-1.108	-0.924	-1.458
H13	2.095	0.530	0.000
H14	-2.240	0.787	0.000
H15	1.290	1.842	-0.891
H16	1.290	1.842	0.891
H17	-1.288	1.999	0.890
H18	-1.288	1.999	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1941	1.5671	1.5671	1.5346	1.5287	2.7736	3.1272	2.2841	2.2841	2.2199	2.2199	2.1913	2.1808	2.1822	2.1822	2.1803	2.1803
C2	2.1941		1.5549	1.5549	3.0699	3.5009	1.0981	1.0976	2.2833	2.2833	2.2144	2.2144	2.8698	3.6161	3.8127	3.8127	4.1780	4.1780
C3	1.5671	1.5549		2.1751	2.5683	2.6307	2.2171	2.2760	1.0994	3.1132	1.0993	2.7482	2.7450	2.8405	3.5201	2.9183	2.9776	3.5688
C4	1.5671	1.5549	2.1751		2.5683	2.6307	2.2171	2.2760	3.1132	1.0994	2.7482	1.0993	2.7450	2.8405	2.9183	3.5201	3.5688	2.9776
C5	1.5346	3.0699	2.5683	2.5683		2.5226	3.1173	4.1538	2.7162	2.7162	3.4724	3.4724	1.0994	3.4867	1.1005	1.1005	2.7809	2.7809
C6	1.5287	3.5009	2.6307	2.6307	2.5226		4.2503	4.2256	3.3190	3.3190	2.7080	2.7080	3.4888	1.0996	2.7789	2.7789	1.1010	1.1010
H7	2.7736	1.0981	2.2171	2.2171	3.1173	4.2503		1.7803	2.5126	2.5126	3.0879	3.0879	2.5316	4.5545	3.8600	3.8600	4.8442	4.8442
H8	3.1272	1.0976	2.2760	2.2760	4.1538	4.2256	1.7803		2.9875	2.9875	2.5003	2.5003	3.9544	4.0777	4.8672	4.8672	4.9325	4.9325
H9	2.2841	2.2833	1.0994	3.1132	2.7162	3.3190	2.5126	2.9875		3.9001	1.7857	3.8163	2.7101	3.6857	3.7992	2.7363	3.3512	4.2626
H10	2.2841	2.2833	3.1132	1.0994	2.7162	3.3190	2.5126	2.9875	3.9001		3.8163	1.7857	2.7101	3.6857	2.7363	3.7992	4.2626	3.3512
H11	2.2199	2.2144	1.0993	2.7482	3.4724	2.7080	3.0879	2.5003	1.7857	3.8163		2.9166	3.8076	2.5171	4.3488	3.7036	2.9830	3.7533
H12	2.2199	2.2144	2.7482	1.0993	3.4724	2.7080	3.0879	2.5003	3.8163	1.7857	2.9166		3.8076	2.5171	3.7036	4.3488	3.7533	2.9830
H13	2.1913	2.8698	2.7450	2.7450	1.0994	3.4888	2.5316	3.9544	2.7101	2.7101	3.8076	3.8076		4.3430	1.7777	1.7777	3.7941	3.7941
H14	2.1808	3.6161	2.8405	2.8405	3.4867	1.0996	4.5545	4.0777	3.6857	3.6857	2.5171	2.5171	4.3430		3.7906	3.7906	1.7796	1.7796
H15	2.1822	3.8127	3.5201	2.9183	1.1005	2.7789	3.8600	4.8672	3.7992	2.7363	4.3488	3.7036	1.7777	3.7906		1.7812	3.1371	2.5831
H16	2.1822	3.8127	2.9183	3.5201	1.1005	2.7789	3.8600	4.8672	2.7363	3.7992	3.7036	4.3488	1.7777	3.7906	1.7812		2.5831	3.1371
H17	2.1803	4.1780	2.9776	3.5688	2.7809	1.1010	4.8442	4.9325	3.3512	4.2626	2.9830	3.7533	3.7941	1.7796	3.1371	2.5831		1.7793
H18	2.1803	4.1780	3.5688	2.9776	2.7809	1.1010	4.8442	4.9325	4.2626	3.3512	3.7533	2.9830	3.7941	1.7796	2.5831	3.1371	1.7793

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	89.301	C1	C3	H9	116.783
C1	C3	H11	111.522	C1	C4	C2	89.301
C1	C4	H10	116.783	C1	C4	H12	111.522
C1	C5	H13	111.531	C1	C5	H15	110.743
C1	C5	H16	110.743	C1	C6	H14	111.089
C1	C6	H17	110.969	C1	C6	H18	110.969
C2	C3	H9	117.660	C2	C3	H11	111.942
C2	C4	H10	117.660	C2	C4	H12	111.942
C3	C1	C4	87.898	C3	C1	C5	111.791
C3	C1	C6	116.369	C3	C2	C4	88.765
C3	C2	H7	112.233	C3	C2	H8	117.152
C4	C1	C5	111.791	C4	C1	C6	116.369
C4	C2	H7	112.233	C4	C2	H8	117.152
C5	C1	C6	110.872	H7	C2	H8	108.351
H9	C3	H11	108.615	H10	C4	H12	108.615
H13	C5	H15	107.816	H13	C5	H16	107.816
H14	C6	H17	107.933	H14	C6	H18	107.933
H15	C5	H16	108.052	H17	C6	H18	107.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.516
2	C	-0.230
3	C	-0.436
4	C	-0.436
5	C	-0.636
6	C	-0.531
7	H	0.148
8	H	0.142
9	H	0.143
10	H	0.143
11	H	0.142
12	H	0.142
13	H	0.152
14	H	0.146
15	H	0.150
16	H	0.150
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	-0.009	0.018	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.369	0.336	0.000
y	0.336	-41.223	0.000
z	0.000	0.000	-41.056

Traceless
	x	y	z
x	0.771	0.336	0.000
y	0.336	-0.511	0.000
z	0.000	0.000	-0.260

Polar
3z²-r²	-0.520
x²-y²	0.854
xy	0.336
xz	0.000
yz	0.000

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

	x	y	z
x	10.351	-0.200	0.000
y	-0.200	11.424	0.000
z	0.000	0.000	10.370

<r²> (average value of r²) Å²

<r²>	170.006
(<r²>)^1/2	13.039

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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