CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-235.699110
Energy at 298.15K	-235.712251
HF Energy	-235.699110
Nuclear repulsion energy	246.802611

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3002	123.96
2	A'	3010	2993	21.56
3	A'	3006	2989	25.55
4	A'	2973	2957	14.01
5	A'	2961	2945	9.50
6	A'	2955	2938	16.94
7	A'	2947	2931	32.21
8	A'	2945	2929	27.55
9	A'	1464	1456	6.57
10	A'	1461	1453	0.57
11	A'	1454	1446	0.76
12	A'	1375	1367	1.54
13	A'	1371	1363	0.47
14	A'	1338	1330	0.24
15	A'	1318	1311	16.56
16	A'	1239	1232	0.74
17	A'	1215	1208	0.19
18	A'	1165	1158	0.39
19	A'	1090	1084	0.56
20	A'	1014	1008	2.05
21	A'	935	930	0.98
22	A'	912	907	0.44
23	A'	838	834	0.65
24	A'	769	765	0.42
25	A'	626	623	1.29
26	A'	416	413	0.07
27	A'	310	308	0.08
28	A'	83	83	0.01
29	A"	3012	2995	32.13
30	A"	3009	2992	13.26
31	A"	3006	2990	30.02
32	A"	2961	2945	75.92
33	A"	1463	1455	2.04
34	A"	1461	1453	0.10
35	A"	1435	1427	0.68
36	A"	1254	1247	1.63
37	A"	1234	1227	0.08
38	A"	1190	1183	0.15
39	A"	1111	1105	0.28
40	A"	1093	1087	0.01
41	A"	969	963	2.09
42	A"	869	865	0.00
43	A"	865	861	0.04
44	A"	785	781	0.14
45	A"	364	362	0.01
46	A"	250	248	0.08
47	A"	245	244	0.00
48	A"	229	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35506.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35310.8 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 BLYP/6-31G(2df,p)

A	B	C
0.25726	0.07509	0.06819

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.242	0.076	1.096
C2	0.242	0.076	-1.096
C3	-0.660	0.745	0.000
C4	0.836	-0.881	0.000
C5	-0.810	2.269	0.000
C6	0.242	-2.298	0.000
H7	0.995	0.777	1.488
H8	-0.267	-0.399	1.949
H9	0.995	0.777	-1.488
H10	-0.267	-0.399	-1.949
H11	-1.660	0.280	0.000
H12	1.935	-0.949	0.000
H13	0.176	2.764	0.000
H14	-0.861	-2.274	0.000
H15	-1.359	2.620	-0.890
H16	-1.359	2.620	0.890
H17	0.561	-2.865	-0.891
H18	0.561	-2.865	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1912	1.5689	1.5716	2.6675	2.6146	1.1018	1.1011	2.7815	3.1234	2.2038	2.2626	2.9034	2.8173	3.6023	3.0127	3.5627	2.9646
C2	2.1912		1.5689	1.5716	2.6675	2.6146	2.7815	3.1234	1.1018	1.1011	2.2038	2.2626	2.9034	2.8173	3.0127	3.6023	2.9646	3.5627
C3	1.5689	1.5689		2.2099	1.5312	3.1740	2.2261	2.2940	2.2261	2.2940	1.1025	3.0994	2.1852	3.0255	2.1899	2.1899	3.9131	3.9131
C4	1.5716	1.5716	2.2099		3.5542	1.5367	2.2342	2.2914	2.2342	2.2914	2.7528	1.1012	3.7042	2.1955	4.2272	4.2272	2.1916	2.1916
C5	2.6675	2.6675	1.5312	3.5542		4.6866	2.7742	3.3480	2.7742	3.3480	2.1630	4.2297	1.1033	4.5431	1.1031	1.1031	5.3873	5.3873
C6	2.6146	2.6146	3.1740	1.5367	4.6866		3.4989	2.7692	3.4989	2.7692	3.2034	2.1654	5.0624	1.1030	5.2481	5.2481	1.1028	1.1028
H7	1.1018	2.7815	2.2261	2.2342	2.7742	3.4989		1.7853	2.9768	3.8462	3.0837	2.4658	2.6136	3.8692	3.8199	3.0484	4.3719	3.7161
H8	1.1011	3.1234	2.2940	2.2914	3.3480	2.7692	1.7853		3.8462	3.8989	2.4900	2.9923	3.7411	2.7696	4.2855	3.3801	3.8515	2.8084
H9	2.7815	1.1018	2.2261	2.2342	2.7742	3.4989	2.9768	3.8462		1.7853	3.0837	2.4658	2.6136	3.8692	3.0484	3.8199	3.7161	4.3719
H10	3.1234	1.1011	2.2940	2.2914	3.3480	2.7692	3.8462	3.8989	1.7853		2.4900	2.9923	3.7411	2.7696	3.3801	4.2855	2.8084	3.8515
H11	2.2038	2.2038	1.1025	2.7528	2.1630	3.2034	3.0837	2.4900	3.0837	2.4900		3.7992	3.0888	2.6757	2.5217	2.5217	3.9510	3.9510
H12	2.2626	2.2626	3.0994	1.1012	4.2297	2.1654	2.4658	2.9923	2.4658	2.9923	3.7992		4.1083	3.0944	4.9377	4.9377	2.5205	2.5205
H13	2.9034	2.9034	2.1852	3.7042	1.1033	5.0624	2.6136	3.7411	2.6136	3.7411	3.0888	4.1083		5.1434	1.7803	1.7803	5.7113	5.7113
H14	2.8173	2.8173	3.0255	2.1955	4.5431	1.1030	3.8692	2.7696	3.8692	2.7696	2.6757	3.0944	5.1434		4.9990	4.9990	1.7787	1.7787
H15	3.6023	3.0127	2.1899	4.2272	1.1031	5.2481	3.8199	4.2855	3.0484	3.3801	2.5217	4.9377	1.7803	4.9990		1.7800	5.8107	6.0774
H16	3.0127	3.6023	2.1899	4.2272	1.1031	5.2481	3.0484	3.3801	3.8199	4.2855	2.5217	4.9377	1.7803	4.9990	1.7800		6.0774	5.8107
H17	3.5627	2.9646	3.9131	2.1916	5.3873	1.1028	4.3719	3.8515	3.7161	2.8084	3.9510	2.5205	5.7113	1.7787	5.8107	6.0774		1.7818
H18	2.9646	3.5627	3.9131	2.1916	5.3873	1.1028	3.7161	2.8084	4.3719	3.8515	3.9510	2.5205	5.7113	1.7787	6.0774	5.8107	1.7818

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	88.588	C1	C3	C5	118.729
C1	C3	H11	109.946	C1	C4	C2	88.396
C1	C4	C6	114.527	C1	C4	H12	114.527
C2	C3	C5	118.729	C2	C3	H11	109.946
C2	C4	C6	114.527	C2	C4	H12	114.527
C3	C1	C4	89.450	C3	C1	H7	111.732
C3	C1	H8	117.370	C3	C2	C4	89.450
C3	C2	H9	111.732	C3	C2	H10	117.370
C3	C5	H13	111.043	C3	C5	H15	111.430
C3	C5	H16	111.430	C4	C1	H7	112.187
C4	C1	H8	116.942	C4	C2	H9	112.187
C4	C2	H10	116.942	C4	C6	H14	111.498
C4	C6	H17	111.196	C4	C6	H18	111.196
C5	C3	H11	109.349	C6	C4	H12	109.237
H7	C1	H8	108.272	H9	C2	H10	108.272
H13	C5	H15	107.585	H13	C5	H16	107.585
H14	C6	H17	107.490	H14	C6	H18	107.490
H15	C5	H16	107.574	H17	C6	H18	107.776

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.208
2	C	-0.208
3	C	0.118
4	C	0.077
5	C	-0.375
6	C	-0.354
7	H	0.073
8	H	0.071
9	H	0.073
10	H	0.071
11	H	0.048
12	H	0.041
13	H	0.094
14	H	0.098
15	H	0.096
16	H	0.096
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	-0.023	-0.005	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.464	0.282	0.000
y	0.282	-40.536	0.000
z	0.000	0.000	-40.212

Traceless
	x	y	z
x	0.910	0.282	0.000
y	0.282	-0.698	0.000
z	0.000	0.000	-0.212

Polar
3z²-r²	-0.425
x²-y²	1.072
xy	0.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.914	-0.641	0.000
y	-0.641	10.968	0.000
z	0.000	0.000	9.309

<r²> (average value of r²) Å²

<r²>	196.236
(<r²>)^1/2	14.008

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

using model chemistry: BLYP/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)