CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVTZ

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.872651
Energy at 298.15K	-235.886119
Nuclear repulsion energy	255.984599

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3009	66.19
2	A'	3113	2986	39.28
3	A'	3112	2985	31.58
4	A'	3108	2981	6.54
5	A'	3083	2957	31.37
6	A'	3067	2942	9.31
7	A'	3038	2915	30.60
8	A'	3034	2910	29.45
9	A'	1512	1450	2.44
10	A'	1503	1442	2.56
11	A'	1492	1431	5.87
12	A'	1480	1420	0.04
13	A'	1417	1359	2.92
14	A'	1402	1345	12.80
15	A'	1325	1271	5.46
16	A'	1312	1258	4.81
17	A'	1240	1190	0.86
18	A'	1212	1163	0.44
19	A'	1020	978	0.33
20	A'	995	955	0.90
21	A'	956	917	0.42
22	A'	933	895	0.31
23	A'	877	841	0.13
24	A'	715	686	1.07
25	A'	608	583	1.31
26	A'	393	377	0.31
27	A'	345	331	0.00
28	A'	150	144	0.00
29	A"	3116	2989	14.30
30	A"	3107	2980	44.44
31	A"	3101	2975	8.07
32	A"	3063	2938	76.08
33	A"	1506	1445	7.76
34	A"	1483	1422	0.46
35	A"	1476	1416	5.41
36	A"	1282	1230	0.24
37	A"	1260	1209	0.31
38	A"	1231	1181	0.05
39	A"	1193	1144	2.56
40	A"	1092	1047	0.04
41	A"	989	948	0.02
42	A"	960	921	1.84
43	A"	888	852	0.05
44	A"	790	758	0.14
45	A"	385	370	0.06
46	A"	300	287	0.01
47	A"	266	255	0.01
48	A"	225	216	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36646.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 35151.1 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 mPW1PW91/cc-pVTZ

A	B	C
0.16745	0.10401	0.09504

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.404	0.000
C2	0.343	-1.726	0.000
C3	-0.093	-0.715	1.077
C4	-0.093	-0.715	-1.077
C5	1.211	1.185	0.000
C6	-1.284	1.340	0.000
H7	1.420	-1.892	0.000
H8	-0.150	-2.696	0.000
H9	0.563	-0.574	1.936
H10	0.563	-0.574	-1.936
H11	-1.101	-0.919	1.440
H12	-1.101	-0.919	-1.440
H13	2.077	0.521	0.000
H14	-2.223	0.785	0.000
H15	1.282	1.824	-0.883
H16	1.282	1.824	0.883
H17	-1.277	1.986	0.881
H18	-1.277	1.986	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1744	1.5528	1.5528	1.5200	1.5147	2.7504	3.1007	2.2660	2.2660	2.2003	2.2003	2.1730	2.1636	2.1648	2.1648	2.1632	2.1632
C2	2.1744		1.5402	1.5402	3.0375	3.4713	1.0892	1.0885	2.2637	2.2637	2.1932	2.1932	2.8376	3.5904	3.7765	3.7765	4.1447	4.1447
C3	1.5528	1.5402		2.1532	2.5435	2.6077	2.1990	2.2555	1.0904	3.0865	1.0906	2.7186	2.7192	2.8185	3.4894	2.8938	2.9550	3.5395
C4	1.5528	1.5402	2.1532		2.5435	2.6077	2.1990	2.2555	3.0865	1.0904	2.7186	1.0906	2.7192	2.8185	2.8938	3.4894	3.5395	2.9550
C5	1.5200	3.0375	2.5435	2.5435		2.4996	3.0848	4.1129	2.6948	2.6948	3.4420	3.4420	1.0912	3.4572	1.0921	1.0921	2.7580	2.7580
C6	1.5147	3.4713	2.6077	2.6077	2.4996		4.2145	4.1924	3.2896	3.2896	2.6859	2.6859	3.4590	1.0911	2.7562	2.7562	1.0925	1.0925
H7	2.7504	1.0892	2.1990	2.1990	3.0848	4.2145		1.7638	2.4946	2.4946	3.0618	3.0618	2.5013	4.5210	3.8226	3.8226	4.8053	4.8053
H8	3.1007	1.0885	2.2555	2.2555	4.1129	4.1924	1.7638		2.9599	2.9599	2.4765	2.4765	3.9125	4.0511	4.8230	4.8230	4.8953	4.8953
H9	2.2660	2.2637	1.0904	3.0865	2.6948	3.2896	2.4946	2.9599		3.8722	1.7700	3.7796	2.6905	3.6543	3.7699	2.7158	3.3236	4.2277
H10	2.2660	2.2637	3.0865	1.0904	2.6948	3.2896	2.4946	2.9599	3.8722		3.7796	1.7700	2.6905	3.6543	2.7158	3.7699	4.2277	3.3236
H11	2.2003	2.1932	1.0906	2.7186	3.4420	2.6859	3.0618	2.4765	1.7700	3.7796		2.8802	3.7742	2.4975	4.3128	3.6762	2.9636	3.7230
H12	2.2003	2.1932	2.7186	1.0906	3.4420	2.6859	3.0618	2.4765	3.7796	1.7700	2.8802		3.7742	2.4975	3.6762	4.3128	3.7230	2.9636
H13	2.1730	2.8376	2.7192	2.7192	1.0912	3.4590	2.5013	3.9125	2.6905	2.6905	3.7742	3.7742		4.3078	1.7633	1.7633	3.7641	3.7641
H14	2.1636	3.5904	2.8185	2.8185	3.4572	1.0911	4.5210	4.0511	3.6543	3.6543	2.4975	2.4975	4.3078		3.7608	3.7608	1.7648	1.7648
H15	2.1648	3.7765	3.4894	2.8938	1.0921	2.7562	3.8226	4.8230	3.7699	2.7158	4.3128	3.6762	1.7633	3.7608		1.7656	3.1122	2.5638
H16	2.1648	3.7765	2.8938	3.4894	1.0921	2.7562	3.8226	4.8230	2.7158	3.7699	3.6762	4.3128	1.7633	3.7608	1.7656		2.5638	3.1122
H17	2.1632	4.1447	2.9550	3.5395	2.7580	1.0925	4.8053	4.8953	3.3236	4.2277	2.9636	3.7230	3.7641	1.7648	3.1122	2.5638		1.7630
H18	2.1632	4.1447	3.5395	2.9550	2.7580	1.0925	4.8053	4.8953	4.2277	3.3236	3.7230	2.9636	3.7641	1.7648	2.5638	3.1122	1.7630

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	89.338	C1	C3	H9	116.953
C1	C3	H11	111.490	C1	C4	C2	89.338
C1	C4	H10	116.953	C1	C4	H12	111.490
C1	C5	H13	111.588	C1	C5	H15	110.877
C1	C5	H16	110.877	C1	C6	H14	111.220
C1	C6	H17	111.101	C1	C6	H18	111.101
C2	C3	H9	117.739	C2	C3	H11	111.825
C2	C4	H10	117.739	C2	C4	H12	111.825
C3	C1	C4	87.788	C3	C1	C5	111.731
C3	C1	C6	116.447	C3	C2	C4	88.695
C3	C2	H7	112.375	C3	C2	H8	117.156
C4	C1	C5	111.731	C4	C1	C6	116.447
C4	C2	H7	112.375	C4	C2	H8	117.156
C5	C1	C6	110.910	H7	C2	H8	108.177
H9	C3	H11	108.502	H10	C4	H12	108.502
H13	C5	H15	107.730	H13	C5	H16	107.730
H14	C6	H17	107.840	H14	C6	H18	107.840
H15	C5	H16	107.877	H17	C6	H18	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	-0.164
3	C	-0.137
4	C	-0.137
5	C	-0.281
6	C	-0.260
7	H	0.077
8	H	0.074
9	H	0.069
10	H	0.069
11	H	0.070
12	H	0.070
13	H	0.087
14	H	0.080
15	H	0.083
16	H	0.083
17	H	0.082
18	H	0.082

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

	x	y	z	Total
	-0.014	0.030	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.703	0.341	0.000
y	0.341	-40.552	0.000
z	0.000	0.000	-40.337

Traceless
	x	y	z
x	0.742	0.341	0.000
y	0.341	-0.532	0.000
z	0.000	0.000	-0.210

Polar
3z²-r²	-0.419
x²-y²	0.849
xy	0.341
xz	0.000
yz	0.000

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

	x	y	z
x	10.005	-0.160	0.000
y	-0.160	10.961	0.000
z	0.000	0.000	9.876

<r²> (average value of r²) Å²

<r²>	167.038
(<r²>)^1/2	12.924

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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