CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.867099
Energy at 298.15K	-235.880446
HF Energy	-235.867099
Nuclear repulsion energy	248.396784

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3004	122.90
2	A'	3085	2994	32.73
3	A'	3080	2989	25.56
4	A'	3052	2962	15.13
5	A'	3040	2950	8.44
6	A'	3036	2946	8.30
7	A'	3016	2927	33.98
8	A'	3012	2923	32.27
9	A'	1489	1445	3.23
10	A'	1475	1431	4.12
11	A'	1471	1427	5.93
12	A'	1394	1353	7.08
13	A'	1392	1351	2.55
14	A'	1369	1328	0.27
15	A'	1353	1313	9.70
16	A'	1264	1226	2.78
17	A'	1240	1204	0.31
18	A'	1191	1155	0.26
19	A'	1128	1095	0.36
20	A'	1042	1011	0.99
21	A'	953	925	0.74
22	A'	936	909	0.51
23	A'	863	838	0.63
24	A'	795	771	0.78
25	A'	648	629	1.31
26	A'	436	423	0.05
27	A'	326	316	0.07
28	A'	90	88	0.01
29	A"	3089	2997	19.09
30	A"	3085	2994	25.96
31	A"	3082	2991	32.29
32	A"	3035	2945	86.22
33	A"	1475	1431	1.24
34	A"	1470	1426	1.12
35	A"	1461	1418	6.90
36	A"	1278	1240	0.38
37	A"	1259	1222	0.00
38	A"	1217	1181	0.06
39	A"	1134	1101	0.35
40	A"	1119	1086	0.00
41	A"	987	958	2.46
42	A"	901	874	0.00
43	A"	892	866	0.12
44	A"	804	781	0.07
45	A"	374	363	0.00
46	A"	259	252	0.05
47	A"	246	239	0.00
48	A"	226	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36333.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 35257.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.26034	0.07620	0.06925

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	0.079	1.086
C2	0.247	0.079	-1.086
C3	-0.658	0.730	0.000
C4	0.840	-0.869	0.000
C5	-0.831	2.244	0.000
C6	0.247	-2.278	0.000
H7	0.995	0.791	1.465
H8	-0.250	-0.393	1.945
H9	0.995	0.791	-1.465
H10	-0.250	-0.393	-1.945
H11	-1.649	0.252	0.000
H12	1.937	-0.939	0.000
H13	0.148	2.748	0.000
H14	-0.852	-2.250	0.000
H15	-1.384	2.581	-0.889
H16	-1.384	2.581	0.889
H17	0.568	-2.840	-0.890
H18	0.568	-2.840	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		2.1725	1.5569	1.5594	2.6508	2.5957	1.0991	1.0993	2.7521	3.1080	2.1919	2.2519	2.8828	2.7953	3.5810	2.9934	3.5398	2.9435
C2	2.1725		1.5569	1.5594	2.6508	2.5957	2.7521	3.1080	1.0991	1.0993	2.1919	2.2519	2.8828	2.7953	2.9934	3.5810	2.9435	3.5398
C3	1.5569	1.5569		2.1920	1.5235	3.1416	2.2097	2.2830	2.2097	2.2830	1.0994	3.0857	2.1728	2.9860	2.1780	2.1780	3.8784	3.8784
C4	1.5594	1.5594	2.1920		3.5334	1.5282	2.2198	2.2800	2.2198	2.2800	2.7298	1.0988	3.6831	2.1840	4.2008	4.2008	2.1791	2.1791
C5	2.6508	2.6508	1.5235	3.5334		4.6486	2.7548	3.3280	2.7548	3.3280	2.1531	4.2178	1.1005	4.4934	1.1004	1.1004	5.3473	5.3473
C6	2.5957	2.5957	3.1416	1.5282	4.6486		3.4819	2.7536	3.4819	2.7536	3.1617	2.1558	5.0269	1.1002	5.2024	5.2024	1.1001	1.1001
H7	1.0991	2.7521	2.2097	2.2198	2.7548	3.4819		1.7838	2.9302	3.8184	3.0697	2.4550	2.5872	3.8475	3.7956	3.0325	4.3487	3.7009
H8	1.0993	3.1080	2.2830	2.2800	3.3280	2.7536	1.7838		3.8184	3.8900	2.4811	2.9770	3.7160	2.7553	4.2623	3.3541	3.8329	2.7872
H9	2.7521	1.0991	2.2097	2.2198	2.7548	3.4819	2.9302	3.8184		1.7838	3.0697	2.4550	2.5872	3.8475	3.0325	3.7956	3.7009	4.3487
H10	3.1080	1.0993	2.2830	2.2800	3.3280	2.7536	3.8184	3.8900	1.7838		2.4811	2.9770	3.7160	2.7553	3.3541	4.2623	2.7872	3.8329
H11	2.1919	2.1919	1.0994	2.7298	2.1531	3.1617	3.0697	2.4811	3.0697	2.4811		3.7780	3.0749	2.6252	2.5069	2.5069	3.9072	3.9072
H12	2.2519	2.2519	3.0857	1.0988	4.2178	2.1558	2.4550	2.9770	2.4550	2.9770	3.7780		4.0981	3.0818	4.9206	4.9206	2.5058	2.5058
H13	2.8828	2.8828	2.1728	3.6831	1.1005	5.0269	2.5872	3.7160	2.5872	3.7160	3.0749	4.0981		5.0965	1.7791	1.7791	5.6739	5.6739
H14	2.7953	2.7953	2.9860	2.1840	4.4934	1.1002	3.8475	2.7553	3.8475	2.7553	2.6252	3.0818	5.0965		4.9405	4.9405	1.7771	1.7771
H15	3.5810	2.9934	2.1780	4.2008	1.1004	5.2024	3.7956	4.2623	3.0325	3.3541	2.5069	4.9206	1.7791	4.9405		1.7782	5.7620	6.0303
H16	2.9934	3.5810	2.1780	4.2008	1.1004	5.2024	3.0325	3.3541	3.7956	4.2623	2.5069	4.9206	1.7791	4.9405	1.7782		6.0303	5.7620
H17	3.5398	2.9435	3.8784	2.1791	5.3473	1.1001	4.3487	3.8329	3.7009	2.7872	3.9072	2.5058	5.6739	1.7771	5.7620	6.0303		1.7795
H18	2.9435	3.5398	3.8784	2.1791	5.3473	1.1001	3.7009	2.7872	4.3487	3.8329	3.9072	2.5058	5.6739	1.7771	6.0303	5.7620	1.7795

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	88.485	C1	C3	C5	118.755
C1	C3	H11	110.014	C1	C4	C2	88.306
C1	C4	C6	114.417	C1	C4	H12	114.700
C2	C3	C5	118.755	C2	C3	H11	110.014
C2	C4	C6	114.417	C2	C4	H12	114.700
C3	C1	C4	89.399	C3	C1	H7	111.434
C3	C1	H8	117.489	C3	C2	C4	89.399
C3	C2	H9	111.434	C3	C2	H10	117.489
C3	C5	H13	110.767	C3	C5	H15	111.190
C3	C5	H16	111.190	C4	C1	H7	112.061
C4	C1	H8	117.029	C4	C2	H9	112.061
C4	C2	H10	117.029	C4	C6	H14	111.340
C4	C6	H17	110.960	C4	C6	H18	110.960
C5	C3	H11	109.279	C6	C4	H12	109.199
H7	C1	H8	108.467	H9	C2	H10	108.467
H13	C5	H15	107.872	H13	C5	H16	107.872
H14	C6	H17	107.737	H14	C6	H18	107.737
H15	C5	H16	107.800	H17	C6	H18	107.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.587
2	C	1.587
3	C	0.202
4	C	0.370
5	C	0.786
6	C	0.795
7	H	-0.576
8	H	-0.612
9	H	-0.576
10	H	-0.612
11	H	-0.710
12	H	-0.783
13	H	-0.271
14	H	-0.260
15	H	-0.209
16	H	-0.209
17	H	-0.253
18	H	-0.253

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

	x	y	z	Total
	-0.014	-0.019	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.174	0.300	0.000
y	0.300	-41.631	0.000
z	0.000	0.000	-41.239

Traceless
	x	y	z
x	1.261	0.300	0.000
y	0.300	-0.925	0.000
z	0.000	0.000	-0.336

Polar
3z²-r²	-0.672
x²-y²	1.457
xy	0.300
xz	0.000
yz	0.000

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

	x	y	z
x	10.077	-0.736	0.000
y	-0.736	12.424	0.000
z	0.000	0.000	10.710

<r²> (average value of r²) Å²

<r²>	194.378
(<r²>)^1/2	13.942

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

using model chemistry: B3LYPultrafine/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)