CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(2df,p)

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 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.814355
Energy at 298.15K	-235.827730
HF Energy	-235.814355
Nuclear repulsion energy	249.992830

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2992	98.88
2	A'	3127	2985	14.54
3	A'	3123	2982	23.80
4	A'	3085	2946	19.46
5	A'	3072	2932	11.09
6	A'	3067	2928	6.46
7	A'	3048	2910	27.00
8	A'	3046	2908	28.34
9	A'	1504	1436	8.28
10	A'	1497	1429	1.84
11	A'	1493	1426	1.91
12	A'	1413	1349	5.93
13	A'	1411	1347	2.22
14	A'	1384	1321	0.33
15	A'	1367	1305	11.36
16	A'	1287	1228	1.33
17	A'	1259	1202	0.49
18	A'	1206	1151	0.30
19	A'	1152	1099	0.37
20	A'	1061	1013	0.68
21	A'	963	919	1.22
22	A'	953	910	0.75
23	A'	874	834	1.18
24	A'	816	779	0.89
25	A'	649	619	1.73
26	A'	422	403	0.12
27	A'	323	308	0.12
28	A'	95	91	0.01
29	A"	3130	2988	31.24
30	A"	3128	2986	21.25
31	A"	3125	2983	9.27
32	A"	3066	2928	66.70
33	A"	1500	1432	3.23
34	A"	1497	1429	0.31
35	A"	1471	1404	2.94
36	A"	1299	1240	0.93
37	A"	1276	1219	0.00
38	A"	1236	1180	0.12
39	A"	1150	1098	0.48
40	A"	1137	1085	0.02
41	A"	998	953	3.36
42	A"	923	881	0.00
43	A"	914	873	0.00
44	A"	807	770	0.28
45	A"	372	355	0.01
46	A"	258	246	0.13
47	A"	252	241	0.00
48	A"	234	223	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36799.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 35132.3 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.26030	0.07741	0.07064

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.089	1.078
C2	0.262	0.089	-1.078
C3	-0.661	0.706	0.000
C4	0.858	-0.852	0.000
C5	-0.884	2.203	0.000
C6	0.262	-2.250	0.000
H7	0.997	0.816	1.436
H8	-0.210	-0.380	1.945
H9	0.997	0.816	-1.436
H10	-0.210	-0.380	-1.945
H11	-1.627	0.192	0.000
H12	1.949	-0.921	0.000
H13	0.071	2.739	0.000
H14	-0.832	-2.217	0.000
H15	-1.444	2.524	-0.884
H16	-1.444	2.524	0.884
H17	0.575	-2.813	-0.884
H18	0.575	-2.813	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1556	1.5474	1.5496	2.6354	2.5752	1.0940	1.0931	2.7180	3.0953	2.1778	2.2417	2.8677	2.7708	3.5622	2.9800	3.5170	2.9251
C2	2.1556		1.5474	1.5496	2.6354	2.5752	2.7180	3.0953	1.0940	1.0931	2.1778	2.2417	2.8677	2.7708	2.9800	3.5622	2.9251	3.5170
C3	1.5474	1.5474		2.1754	1.5139	3.0965	2.1960	2.2726	2.1960	2.2726	1.0946	3.0751	2.1613	2.9280	2.1681	2.1681	3.8331	3.8331
C4	1.5496	1.5496	2.1754		3.5166	1.5192	2.2055	2.2686	2.2055	2.2686	2.6951	1.0932	3.6766	2.1721	4.1806	4.1806	2.1696	2.1696
C5	2.6354	2.6354	1.5139	3.5166		4.5982	2.7427	3.3027	2.7427	3.3027	2.1444	4.2172	1.0950	4.4207	1.0944	1.0944	5.2984	5.2984
C6	2.5752	2.5752	3.0965	1.5192	4.5982		3.4644	2.7394	3.4644	2.7394	3.0875	2.1466	4.9930	1.0949	5.1462	5.1462	1.0942	1.0942
H7	1.0940	2.7180	2.1960	2.2055	2.7427	3.4644		1.7738	2.8719	3.7839	3.0558	2.4467	2.5726	3.8221	3.7757	3.0301	4.3282	3.6950
H8	1.0931	3.0953	2.2726	2.2686	3.3027	2.7394	1.7738		3.7839	3.8901	2.4734	2.9558	3.6866	2.7471	4.2374	3.3289	3.8137	2.7683
H9	2.7180	1.0940	2.1960	2.2055	2.7427	3.4644	2.8719	3.7839		1.7738	3.0558	2.4467	2.5726	3.8221	3.0301	3.7757	3.6950	4.3282
H10	3.0953	1.0931	2.2726	2.2686	3.3027	2.7394	3.7839	3.8901	1.7738		2.4734	2.9558	3.6866	2.7471	3.3289	4.2374	2.7683	3.8137
H11	2.1778	2.1778	1.0946	2.6951	2.1444	3.0875	3.0558	2.4734	3.0558	2.4734		3.7450	3.0618	2.5368	2.5007	2.5007	3.8291	3.8291
H12	2.2417	2.2417	3.0751	1.0932	4.2172	2.1466	2.4467	2.9558	2.4467	2.9558	3.7450		4.1142	3.0676	4.9156	4.9156	2.4993	2.4993
H13	2.8677	2.8677	2.1613	3.6766	1.0950	4.9930	2.5726	3.6866	2.5726	3.6866	3.0618	4.1142		5.0382	1.7672	1.7672	5.6450	5.6450
H14	2.7708	2.7708	2.9280	2.1721	4.4207	1.0949	3.8221	2.7471	3.8221	2.7471	2.5368	3.0676	5.0382		4.8616	4.8616	1.7657	1.7657
H15	3.5622	2.9800	2.1681	4.1806	1.0944	5.1462	3.7757	4.2374	3.0301	3.3289	2.5007	4.9156	1.7672	4.8616		1.7670	5.7064	5.9740
H16	2.9800	3.5622	2.1681	4.1806	1.0944	5.1462	3.0301	3.3289	3.7757	4.2374	2.5007	4.9156	1.7672	4.8616	1.7670		5.9740	5.7064
H17	3.5170	2.9251	3.8331	2.1696	5.2984	1.0942	4.3282	3.8137	3.6950	2.7683	3.8291	2.4993	5.6450	1.7657	5.7064	5.9740		1.7689
H18	2.9251	3.5170	3.8331	2.1696	5.2984	1.0942	3.6950	2.7683	4.3282	3.8137	3.8291	2.4993	5.6450	1.7657	5.9740	5.7064	1.7689

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.296	C1	C3	C5	118.826
C1	C3	H11	109.848	C1	C4	C2	88.141
C1	C4	C6	114.093	C1	C4	H12	114.949
C2	C3	C5	118.826	C2	C3	H11	109.848
C2	C4	C6	114.093	C2	C4	H12	114.949
C3	C1	C4	89.241	C3	C1	H7	111.319
C3	C1	H8	117.746	C3	C2	C4	89.241
C3	C2	H9	111.319	C3	C2	H10	117.746
C3	C5	H13	110.856	C3	C5	H15	111.432
C3	C5	H16	111.432	C4	C1	H7	111.932
C4	C1	H8	117.232	C4	C2	H9	111.932
C4	C2	H10	117.232	C4	C6	H14	111.352
C4	C6	H17	111.193	C4	C6	H18	111.193
C5	C3	H11	109.541	C6	C4	H12	109.427
H7	C1	H8	108.391	H9	C2	H10	108.391
H13	C5	H15	107.638	H13	C5	H16	107.638
H14	C6	H17	107.530	H14	C6	H18	107.530
H15	C5	H16	107.661	H17	C6	H18	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	C	-0.279
3	C	0.002
4	C	-0.029
5	C	-0.473
6	C	-0.457
7	H	0.122
8	H	0.119
9	H	0.122
10	H	0.119
11	H	0.105
12	H	0.098
13	H	0.135
14	H	0.138
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139

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

	x	y	z	Total
	-0.018	-0.003	0.000	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.795	0.361	0.000
y	0.361	-39.833	0.000
z	0.000	0.000	-39.522

Traceless
	x	y	z
x	0.882	0.361	0.000
y	0.361	-0.674	0.000
z	0.000	0.000	-0.208

Polar
3z²-r²	-0.416
x²-y²	1.038
xy	0.361
xz	0.000
yz	0.000

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

	x	y	z
x	8.676	-0.624	0.000
y	-0.624	10.453	0.000
z	0.000	0.000	9.006

<r²> (average value of r²) Å²

<r²>	190.793
(<r²>)^1/2	13.813

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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)