CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.817176
Energy at 298.15K	-235.830586
HF Energy	-235.817176
Nuclear repulsion energy	249.671580

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3000	114.97
2	A'	3123	2992	22.83
3	A'	3119	2989	25.07
4	A'	3084	2955	18.80
5	A'	3072	2944	11.25
6	A'	3065	2937	5.78
7	A'	3042	2915	33.12
8	A'	3040	2913	32.63
9	A'	1490	1428	5.12
10	A'	1479	1417	2.84
11	A'	1476	1414	6.60
12	A'	1401	1343	3.11
13	A'	1398	1340	10.14
14	A'	1373	1316	0.35
15	A'	1360	1303	7.81
16	A'	1273	1220	2.95
17	A'	1250	1198	0.50
18	A'	1199	1149	0.17
19	A'	1153	1105	0.28
20	A'	1057	1013	0.46
21	A'	958	918	0.92
22	A'	948	909	0.62
23	A'	873	837	0.94
24	A'	814	780	1.05
25	A'	651	624	1.61
26	A'	431	413	0.07
27	A'	327	313	0.10
28	A'	95	91	0.01
29	A"	3126	2995	37.42
30	A"	3123	2993	11.75
31	A"	3122	2992	23.36
32	A"	3063	2935	82.61
33	A"	1477	1416	3.58
34	A"	1475	1413	0.18
35	A"	1460	1399	7.10
36	A"	1287	1233	0.25
37	A"	1264	1211	0.00
38	A"	1224	1173	0.07
39	A"	1142	1095	0.43
40	A"	1128	1081	0.03
41	A"	991	950	3.09
42	A"	922	883	0.00
43	A"	911	873	0.02
44	A"	805	772	0.13
45	A"	375	360	0.00
46	A"	261	250	0.07
47	A"	253	243	0.00
48	A"	232	222	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36659.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35131.2 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/aug-cc-pVDZ

A	B	C
0.26042	0.07724	0.07043

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.083	1.080
C2	0.252	0.083	-1.080
C3	-0.658	0.717	0.000
C4	0.844	-0.859	0.000
C5	-0.846	2.222	0.000
C6	0.252	-2.259	0.000
H7	0.994	0.801	1.452
H8	-0.239	-0.391	1.940
H9	0.994	0.801	-1.452
H10	-0.239	-0.391	-1.940
H11	-1.640	0.226	0.000
H12	1.940	-0.927	0.000
H13	0.125	2.735	0.000
H14	-0.846	-2.227	0.000
H15	-1.403	2.551	-0.888
H16	-1.403	2.551	0.888
H17	0.571	-2.821	-0.889
H18	0.571	-2.821	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		2.1598	1.5481	1.5507	2.6357	2.5791	1.0979	1.0979	2.7348	3.0962	2.1834	2.2439	2.8665	2.7760	3.5644	2.9780	3.5223	2.9270
C2	2.1598		1.5481	1.5507	2.6357	2.5791	2.7348	3.0962	1.0979	1.0979	2.1834	2.2439	2.8665	2.7760	2.9780	3.5644	2.9270	3.5223
C3	1.5481	1.5481		2.1777	1.5159	3.1128	2.2015	2.2735	2.2015	2.2735	1.0983	3.0745	2.1642	2.9503	2.1695	2.1695	3.8493	3.8493
C4	1.5507	1.5507	2.1777		3.5143	1.5202	2.2108	2.2709	2.2108	2.2709	2.7114	1.0976	3.6656	2.1744	4.1798	4.1798	2.1704	2.1704
C5	2.6357	2.6357	1.5159	3.5143		4.6136	2.7418	3.3104	2.7418	3.3104	2.1474	4.2046	1.0989	4.4484	1.0987	1.0987	5.3124	5.3124
C6	2.5791	2.5791	3.1128	1.5202	4.6136		3.4676	2.7380	3.4676	2.7380	3.1240	2.1501	4.9961	1.0988	5.1643	5.1643	1.0985	1.0985
H7	1.0979	2.7348	2.2015	2.2108	2.7418	3.4676		1.7828	2.9049	3.8014	3.0629	2.4472	2.5705	3.8293	3.7803	3.0217	4.3328	3.6891
H8	1.0979	3.0962	2.2735	2.2709	3.3104	2.7380	1.7828		3.8014	3.8805	2.4718	2.9662	3.6971	2.7394	4.2439	3.3345	3.8161	2.7685
H9	2.7348	1.0979	2.2015	2.2108	2.7418	3.4676	2.9049	3.8014		1.7828	3.0629	2.4472	2.5705	3.8293	3.0217	3.7803	3.6891	4.3328
H10	3.0962	1.0979	2.2735	2.2709	3.3104	2.7380	3.8014	3.8805	1.7828		2.4718	2.9662	3.6971	2.7394	3.3345	4.2439	2.7685	3.8161
H11	2.1834	2.1834	1.0983	2.7114	2.1474	3.1240	3.0629	2.4718	3.0629	2.4718		3.7613	3.0677	2.5784	2.5000	2.5000	3.8683	3.8683
H12	2.2439	2.2439	3.0745	1.0976	4.2046	2.1501	2.4472	2.9662	2.4472	2.9662	3.7613		4.0873	3.0742	4.9054	4.9054	2.4994	2.4994
H13	2.8665	2.8665	2.1642	3.6656	1.0989	4.9961	2.5705	3.6971	2.5705	3.6971	3.0677	4.0873		5.0561	1.7770	1.7770	5.6439	5.6439
H14	2.7760	2.7760	2.9503	2.1744	4.4484	1.0988	3.8293	2.7394	3.8293	2.7394	2.5784	3.0742	5.0561		4.8916	4.8916	1.7753	1.7753
H15	3.5644	2.9780	2.1695	4.1798	1.0987	5.1643	3.7803	4.2439	3.0217	3.3345	2.5000	4.9054	1.7770	4.8916		1.7762	5.7230	5.9925
H16	2.9780	3.5644	2.1695	4.1798	1.0987	5.1643	3.0217	3.3345	3.7803	4.2439	2.5000	4.9054	1.7770	4.8916	1.7762		5.9925	5.7230
H17	3.5223	2.9270	3.8493	2.1704	5.3124	1.0985	4.3328	3.8161	3.6891	2.7685	3.8683	2.4994	5.6439	1.7753	5.7230	5.9925		1.7776
H18	2.9270	3.5223	3.8493	2.1704	5.3124	1.0985	3.6891	2.7685	4.3328	3.8161	3.8683	2.4994	5.6439	1.7753	5.9925	5.7230	1.7776

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	88.461	C1	C3	C5	118.677
C1	C3	H11	110.021	C1	C4	C2	88.278
C1	C4	C6	114.248	C1	C4	H12	114.768
C2	C3	C5	118.677	C2	C3	H11	110.021
C2	C4	C6	114.248	C2	C4	H12	114.768
C3	C1	C4	89.300	C3	C1	H7	111.478
C3	C1	H8	117.443	C3	C2	C4	89.300
C3	C2	H9	111.478	C3	C2	H10	117.443
C3	C5	H13	110.715	C3	C5	H15	111.146
C3	C5	H16	111.146	C4	C1	H7	112.035
C4	C1	H8	117.024	C4	C2	H9	112.035
C4	C2	H10	117.024	C4	C6	H14	111.231
C4	C6	H17	110.929	C4	C6	H18	110.929
C5	C3	H11	109.415	C6	C4	H12	109.375
H7	C1	H8	108.565	H9	C2	H10	108.565
H13	C5	H15	107.917	H13	C5	H16	107.917
H14	C6	H17	107.794	H14	C6	H18	107.794
H15	C5	H16	107.861	H17	C6	H18	108.018

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.208
2	C	1.208
3	C	-0.087
4	C	0.024
5	C	0.378
6	C	0.417
7	H	-0.370
8	H	-0.405
9	H	-0.370
10	H	-0.405
11	H	-0.517
12	H	-0.552
13	H	-0.122
14	H	-0.117
15	H	-0.046
16	H	-0.046
17	H	-0.098
18	H	-0.098

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

	x	y	z	Total
	-0.015	-0.016	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.589	0.338	0.000
y	0.338	-40.915	0.000
z	0.000	0.000	-40.581

Traceless
	x	y	z
x	1.159	0.338	0.000
y	0.338	-0.830	0.000
z	0.000	0.000	-0.329

Polar
3z²-r²	-0.659
x²-y²	1.326
xy	0.338
xz	0.000
yz	0.000

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

	x	y	z
x	9.916	-0.750	0.000
y	-0.750	12.127	0.000
z	0.000	0.000	10.474

<r²> (average value of r²) Å²

<r²>	191.810
(<r²>)^1/2	13.850

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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