CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-234.519091
Energy at 298.15K	-234.532632
Nuclear repulsion energy	254.062643

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3041	42.92
2	A'	3157	3014	12.33
3	A'	3136	2994	34.69
4	A'	3132	2990	14.54
5	A'	3120	2978	21.29
6	A'	3102	2961	7.85
7	A'	3057	2919	23.42
8	A'	3053	2914	23.80
9	A'	1568	1497	6.28
10	A'	1556	1485	6.34
11	A'	1551	1481	3.93
12	A'	1529	1459	1.71
13	A'	1465	1398	5.17
14	A'	1447	1381	18.74
15	A'	1352	1291	7.36
16	A'	1316	1256	14.37
17	A'	1262	1204	0.63
18	A'	1220	1165	0.63
19	A'	1030	984	1.95
20	A'	1006	960	0.27
21	A'	975	931	0.83
22	A'	926	884	1.21
23	A'	887	847	0.62
24	A'	711	679	2.36
25	A'	616	588	1.57
26	A'	390	372	0.19
27	A'	348	332	0.13
28	A'	158	151	0.01
29	A"	3163	3019	8.67
30	A"	3130	2987	43.24
31	A"	3124	2982	1.52
32	A"	3098	2957	46.75
33	A"	1572	1501	10.05
34	A"	1549	1479	0.12
35	A"	1522	1453	8.24
36	A"	1301	1242	1.31
37	A"	1285	1227	0.00
38	A"	1255	1198	1.06
39	A"	1202	1147	7.94
40	A"	1125	1074	0.37
41	A"	1029	983	0.00
42	A"	935	893	1.84
43	A"	886	846	0.09
44	A"	802	766	0.32
45	A"	386	368	0.51
46	A"	310	296	0.01
47	A"	280	267	0.03
48	A"	235	224	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37220.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35530.2 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 mPW1PW91/3-21G

A	B	C
0.16431	0.10249	0.09396

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.098	0.414	0.000
C2	0.342	-1.742	0.000
C3	-0.098	-0.714	1.095
C4	-0.098	-0.714	-1.095
C5	1.228	1.174	0.000
C6	-1.290	1.360	0.000
H7	1.423	-1.898	0.000
H8	-0.170	-2.705	0.000
H9	0.574	-0.566	1.944
H10	0.574	-0.566	-1.944
H11	-1.113	-0.918	1.448
H12	-1.113	-0.918	-1.448
H13	2.075	0.480	0.000
H14	-2.230	0.797	0.000
H15	1.303	1.811	-0.890
H16	1.303	1.811	0.890
H17	-1.271	2.002	0.889
H18	-1.271	2.002	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2006	1.5717	1.5717	1.5281	1.5223	2.7672	3.1199	2.2783	2.2783	2.2139	2.2139	2.1739	2.1669	2.1695	2.1695	2.1657	2.1657
C2	2.2006		1.5659	1.5659	3.0481	3.5056	1.0923	1.0908	2.2841	2.2841	2.2125	2.2125	2.8180	3.6149	3.7870	3.7870	4.1732	4.1732
C3	1.5717	1.5659		2.1907	2.5534	2.6307	2.2173	2.2744	1.0924	3.1163	1.0941	2.7465	2.7101	2.8337	3.5037	2.8945	2.9656	3.5622
C4	1.5717	1.5659	2.1907		2.5534	2.6307	2.2173	2.2744	3.1163	1.0924	2.7465	1.0941	2.7101	2.8337	2.8945	3.5037	3.5622	2.9656
C5	1.5281	3.0481	2.5534	2.5534		2.5248	3.0784	4.1238	2.6899	2.6899	3.4573	3.4573	1.0957	3.4786	1.0966	1.0966	2.7785	2.7785
C6	1.5223	3.5056	2.6307	2.6307	2.5248		4.2399	4.2167	3.3112	3.3112	2.7050	2.7050	3.4787	1.0956	2.7789	2.7789	1.0968	1.0968
H7	2.7672	1.0923	2.2173	2.2173	3.0784	4.2399		1.7866	2.5050	2.5050	3.0808	3.0808	2.4654	4.5402	3.8160	3.8160	4.8231	4.8231
H8	3.1199	1.0908	2.2744	2.2744	4.1238	4.2167	1.7866		2.9850	2.9850	2.4863	2.4863	3.8970	4.0635	4.8333	4.8333	4.9157	4.9157
H9	2.2783	2.2841	1.0924	3.1163	2.6899	3.3112	2.5050	2.9850		3.8882	1.7930	3.8051	2.6696	3.6746	3.7699	2.7008	3.3339	4.2457
H10	2.2783	2.2841	3.1163	1.0924	2.6899	3.3112	2.5050	2.9850	3.8882		3.8051	1.7930	2.6696	3.6746	2.7008	3.7699	4.2457	3.3339
H11	2.2139	2.2125	1.0941	2.7465	3.4573	2.7050	3.0808	2.4863	1.7930	3.8051		2.8969	3.7703	2.5076	4.3303	3.6874	2.9774	3.7436
H12	2.2139	2.2125	2.7465	1.0941	3.4573	2.7050	3.0808	2.4863	3.8051	1.7930	2.8969		3.7703	2.5076	3.6874	4.3303	3.7436	2.9774
H13	2.1739	2.8180	2.7101	2.7101	1.0957	3.4787	2.4654	3.8970	2.6696	2.6696	3.7703	3.7703		4.3173	1.7774	1.7774	3.7824	3.7824
H14	2.1669	3.6149	2.8337	2.8337	3.4786	1.0956	4.5402	4.0635	3.6746	3.6746	2.5076	2.5076	4.3173		3.7825	3.7825	1.7783	1.7783
H15	2.1695	3.7870	3.5037	2.8945	1.0966	2.7789	3.8160	4.8333	3.7699	2.7008	4.3303	3.6874	1.7774	3.7825		1.7792	3.1350	2.5818
H16	2.1695	3.7870	2.8945	3.5037	1.0966	2.7789	3.8160	4.8333	2.7008	3.7699	3.6874	4.3303	1.7774	3.7825	1.7792		2.5818	3.1350
H17	2.1657	4.1732	2.9656	3.5622	2.7785	1.0968	4.8231	4.9157	3.3339	4.2457	2.9774	3.7436	3.7824	1.7783	3.1350	2.5818		1.7776
H18	2.1657	4.1732	3.5622	2.9656	2.7785	1.0968	4.8231	4.9157	4.2457	3.3339	3.7436	2.9774	3.7824	1.7783	2.5818	3.1350	1.7776

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	89.070	C1	C3	H9	116.407
C1	C3	H11	111.030	C1	C4	C2	89.070
C1	C4	H10	116.407	C1	C4	H12	111.030
C1	C5	H13	110.821	C1	C5	H15	110.420
C1	C5	H16	110.420	C1	C6	H14	110.673
C1	C6	H17	110.512	C1	C6	H18	110.512
C2	C3	H9	117.349	C2	C3	H11	111.326
C2	C4	H10	117.349	C2	C4	H12	111.326
C3	C1	C4	88.359	C3	C1	C5	110.909
C3	C1	C6	116.471	C3	C2	C4	88.773
C3	C2	H7	111.816	C3	C2	H8	116.621
C4	C1	C5	110.909	C4	C1	C6	116.471
C4	C2	H7	111.816	C4	C2	H8	116.621
C5	C1	C6	111.728	H7	C2	H8	109.836
H9	C3	H11	110.181	H10	C4	H12	110.181
H13	C5	H15	108.337	H13	C5	H16	108.337
H14	C6	H17	108.403	H14	C6	H18	108.403
H15	C5	H16	108.429	H17	C6	H18	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.441
3	C	-0.381
4	C	-0.381
5	C	-0.574
6	C	-0.596
7	H	0.220
8	H	0.212
9	H	0.207
10	H	0.207
11	H	0.217
12	H	0.217
13	H	0.210
14	H	0.205
15	H	0.208
16	H	0.208
17	H	0.209
18	H	0.209

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

	x	y	z	Total
	-0.022	0.063	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.175	0.269	0.000
y	0.269	-40.082	0.000
z	0.000	0.000	-39.908

Traceless
	x	y	z
x	0.820	0.269	0.000
y	0.269	-0.540	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.560
x²-y²	0.907
xy	0.269
xz	0.000
yz	0.000

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

	x	y	z
x	8.335	-0.079	0.000
y	-0.079	9.057	0.000
z	0.000	0.000	8.237

<r²> (average value of r²) Å²

<r²>	168.541
(<r²>)^1/2	12.982

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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