CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.509716
Energy at 298.15K	-235.522904
HF Energy	-235.509716
Nuclear repulsion energy	247.810027

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3021	92.30
2	A'	3035	3018	18.61
3	A'	3029	3011	24.73
4	A'	2986	2968	18.99
5	A'	2973	2956	11.40
6	A'	2969	2952	10.67
7	A'	2957	2940	31.66
8	A'	2954	2937	29.17
9	A'	1423	1415	7.67
10	A'	1416	1408	1.01
11	A'	1414	1406	4.09
12	A'	1345	1337	2.35
13	A'	1345	1337	3.57
14	A'	1318	1310	0.17
15	A'	1302	1295	13.00
16	A'	1223	1216	1.19
17	A'	1204	1197	0.33
18	A'	1154	1147	0.38
19	A'	1115	1108	0.35
20	A'	1024	1018	1.39
21	A'	924	919	1.12
22	A'	912	907	0.67
23	A'	845	840	1.44
24	A'	789	784	0.91
25	A'	629	625	1.82
26	A'	418	416	0.18
27	A'	317	316	0.08
28	A'	92	92	0.01
29	A"	3039	3022	28.32
30	A"	3037	3019	22.12
31	A"	3029	3011	8.25
32	A"	2969	2952	72.25
33	A"	1419	1411	2.83
34	A"	1416	1408	1.22
35	A"	1390	1382	3.42
36	A"	1236	1229	1.28
37	A"	1215	1208	0.00
38	A"	1177	1170	0.15
39	A"	1098	1091	0.37
40	A"	1086	1080	0.03
41	A"	961	956	3.15
42	A"	889	883	0.00
43	A"	878	873	0.02
44	A"	777	773	0.25
45	A"	363	361	0.01
46	A"	259	257	0.07
47	A"	245	244	0.03
48	A"	230	228	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35430.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35224.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.25716	0.07615	0.06939

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.081	1.087
C2	0.251	0.081	-1.087
C3	-0.660	0.726	0.000
C4	0.846	-0.868	0.000
C5	-0.843	2.240	0.000
C6	0.251	-2.277	0.000
H7	1.003	0.803	1.466
H8	-0.246	-0.396	1.956
H9	1.003	0.803	-1.466
H10	-0.246	-0.396	-1.956
H11	-1.656	0.236	0.000
H12	1.952	-0.937	0.000
H13	0.139	2.758	0.000
H14	-0.858	-2.249	0.000
H15	-1.404	2.579	-0.896
H16	-1.404	2.579	0.896
H17	0.573	-2.845	-0.897
H18	0.573	-2.845	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1741	1.5583	1.5607	2.6534	2.5968	1.1088	1.1090	2.7573	3.1199	2.2003	2.2611	2.8910	2.8010	3.5928	3.0023	3.5503	2.9507
C2	2.1741		1.5583	1.5607	2.6534	2.5968	2.7573	3.1199	1.1088	1.1090	2.2003	2.2611	2.8910	2.8010	3.0023	3.5928	2.9507	3.5503
C3	1.5583	1.5583		2.1929	1.5252	3.1384	2.2183	2.2926	2.2183	2.2926	1.1095	3.0971	2.1831	2.9823	2.1882	2.1882	3.8835	3.8835
C4	1.5607	1.5607	2.1929		3.5373	1.5297	2.2280	2.2890	2.2280	2.2890	2.7341	1.1088	3.6938	2.1941	4.2122	4.2122	2.1887	2.1887
C5	2.6534	2.6534	1.5252	3.5373		4.6480	2.7610	3.3365	2.7610	3.3365	2.1628	4.2321	1.1100	4.4899	1.1095	1.1095	5.3549	5.3549
C6	2.5968	2.5968	3.1384	1.5297	4.6480		3.4928	2.7587	3.4928	2.7587	3.1544	2.1657	5.0361	1.1099	5.2079	5.2079	1.1093	1.1093
H7	1.1088	2.7573	2.2183	2.2280	2.7610	3.4928		1.7993	2.9315	3.8346	3.0884	2.4651	2.5917	3.8640	3.8109	3.0449	4.3677	3.7176
H8	1.1090	3.1199	2.2926	2.2890	3.3365	2.7587	1.7993		3.8346	3.9116	2.4923	2.9918	3.7310	2.7633	4.2805	3.3638	3.8479	2.7915
H9	2.7573	1.1088	2.2183	2.2280	2.7610	3.4928	2.9315	3.8346		1.7993	3.0884	2.4651	2.5917	3.8640	3.0449	3.8109	3.7176	4.3677
H10	3.1199	1.1090	2.2926	2.2890	3.3365	2.7587	3.8346	3.9116	1.7993		2.4923	2.9918	3.7310	2.7633	3.3638	4.2805	2.7915	3.8479
H11	2.2003	2.2003	1.1095	2.7341	2.1628	3.1544	3.0884	2.4923	3.0884	2.4923		3.7939	3.0951	2.6102	2.5212	2.5212	3.9070	3.9070
H12	2.2611	2.2611	3.0971	1.1088	4.2321	2.1657	2.4651	2.9918	2.4651	2.9918	3.7939		4.1159	3.1022	4.9424	4.9424	2.5200	2.5200
H13	2.8910	2.8910	2.1831	3.6938	1.1100	5.0361	2.5917	3.7310	2.5917	3.7310	3.0951	4.1159		5.1057	1.7925	1.7925	5.6913	5.6913
H14	2.8010	2.8010	2.9823	2.1941	4.4899	1.1099	3.8640	2.7633	3.8640	2.7633	2.6102	3.1022	5.1057		4.9411	4.9411	1.7908	1.7908
H15	3.5928	3.0023	2.1882	4.2122	1.1095	5.2079	3.8109	4.2805	3.0449	3.3638	2.5212	4.9424	1.7925	4.9411		1.7914	5.7735	6.0452
H16	3.0023	3.5928	2.1882	4.2122	1.1095	5.2079	3.0449	3.3638	3.8109	4.2805	2.5212	4.9424	1.7925	4.9411	1.7914		6.0452	5.7735
H17	3.5503	2.9507	3.8835	2.1887	5.3549	1.1093	4.3677	3.8479	3.7176	2.7915	3.9070	2.5200	5.6913	1.7908	5.7735	6.0452		1.7931
H18	2.9507	3.5503	3.8835	2.1887	5.3549	1.1093	3.7176	2.7915	4.3677	3.8479	3.9070	2.5200	5.6913	1.7908	6.0452	5.7735	1.7931

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	88.468	C1	C3	C5	118.751
C1	C3	H11	109.990	C1	C4	C2	88.294
C1	C4	C6	114.336	C1	C4	H12	114.725
C2	C3	C5	118.751	C2	C3	H11	109.990
C2	C4	C6	114.336	C2	C4	H12	114.725
C3	C1	C4	89.347	C3	C1	H7	111.442
C3	C1	H8	117.543	C3	C2	C4	89.347
C3	C2	H9	111.442	C3	C2	H10	117.543
C3	C5	H13	110.901	C3	C5	H15	111.327
C3	C5	H16	111.327	C4	C1	H7	112.040
C4	C1	H8	117.045	C4	C2	H9	112.040
C4	C2	H10	117.045	C4	C6	H14	111.459
C4	C6	H17	111.073	C4	C6	H18	111.073
C5	C3	H11	109.334	C6	C4	H12	109.296
H7	C1	H8	108.456	H9	C2	H10	108.456
H13	C5	H15	107.727	H13	C5	H16	107.727
H14	C6	H17	107.606	H14	C6	H18	107.606
H15	C5	H16	107.658	H17	C6	H18	107.849

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	C	-0.156
4	C	-0.163
5	C	0.002
6	C	-0.004
7	H	0.006
8	H	0.006
9	H	0.006
10	H	0.006
11	H	-0.004
12	H	-0.016
13	H	0.023
14	H	0.023
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030

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

	x	y	z	Total
	-0.039	0.003	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.756	0.233	0.000
y	0.233	-40.580	0.000
z	0.000	0.000	-40.570

Traceless
	x	y	z
x	0.819	0.233	0.000
y	0.233	-0.417	0.000
z	0.000	0.000	-0.402

Polar
3z²-r²	-0.805
x²-y²	0.824
xy	0.233
xz	0.000
yz	0.000

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

	x	y	z
x	9.292	-0.650	0.000
y	-0.650	11.349	0.000
z	0.000	0.000	9.671

<r²> (average value of r²) Å²

<r²>	194.278
(<r²>)^1/2	13.938

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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