CCCBDB calculation results Page

using model chemistry: BLYP/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-234.404225
Energy at 298.15K	-234.417406
HF Energy	-234.404225
Nuclear repulsion energy	245.592038

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3033	78.49
2	A'	3026	3007	47.64
3	A'	3020	3001	32.41
4	A'	3004	2984	6.46
5	A'	2991	2972	4.72
6	A'	2987	2968	3.42
7	A'	2960	2941	28.32
8	A'	2958	2938	28.57
9	A'	1531	1521	8.51
10	A'	1528	1519	4.05
11	A'	1502	1492	0.51
12	A'	1424	1415	6.64
13	A'	1420	1411	0.71
14	A'	1353	1344	0.10
15	A'	1332	1324	8.75
16	A'	1257	1249	3.42
17	A'	1224	1216	2.30
18	A'	1176	1168	1.04
19	A'	1072	1065	0.22
20	A'	1014	1007	1.78
21	A'	963	956	2.32
22	A'	919	913	1.36
23	A'	838	832	1.36
24	A'	762	757	1.15
25	A'	639	635	1.42
26	A'	416	414	0.30
27	A'	309	307	0.08
28	A'	81	80	0.02
29	A"	3046	3026	9.80
30	A"	3016	2996	34.34
31	A"	3013	2994	28.45
32	A"	2988	2969	54.23
33	A"	1529	1519	2.42
34	A"	1526	1517	1.91
35	A"	1485	1476	3.40
36	A"	1264	1255	0.45
37	A"	1252	1244	0.11
38	A"	1199	1191	0.32
39	A"	1132	1125	1.13
40	A"	1112	1105	0.26
41	A"	1003	997	5.59
42	A"	854	848	0.03
43	A"	848	842	0.06
44	A"	789	784	0.20
45	A"	375	372	0.02
46	A"	260	258	0.29
47	A"	248	247	0.09
48	A"	228	226	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35962.5 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 35728.7 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 BLYP/3-21G*

A	B	C
0.25180	0.07493	0.06794

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.235	0.071	1.112
C2	0.235	0.071	-1.112
C3	-0.682	0.742	0.000
C4	0.857	-0.882	0.000
C5	-0.790	2.278	0.000
C6	0.235	-2.297	0.000
H7	0.977	0.788	1.499
H8	-0.279	-0.428	1.947
H9	0.977	0.788	-1.499
H10	-0.279	-0.428	-1.947
H11	-1.683	0.281	0.000
H12	1.956	-0.940	0.000
H13	0.216	2.732	0.000
H14	-0.867	-2.235	0.000
H15	-1.330	2.636	-0.894
H16	-1.330	2.636	0.894
H17	0.548	-2.863	-0.895
H18	0.548	-2.863	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2235	1.5900	1.5907	2.6758	2.6154	1.1019	1.1004	2.8069	3.1415	2.2273	2.2847	2.8845	2.7869	3.6137	3.0137	3.5683	2.9585
C2	2.2235		1.5900	1.5907	2.6758	2.6154	2.8069	3.1415	1.1019	1.1004	2.2273	2.2847	2.8845	2.7869	3.0137	3.6137	2.9585	3.5683
C3	1.5900	1.5900		2.2375	1.5398	3.1741	2.2361	2.3071	2.2361	2.3071	1.1022	3.1291	2.1836	2.9827	2.1930	2.1930	3.9129	3.9129
C4	1.5907	1.5907	2.2375		3.5637	1.5450	2.2473	2.2992	2.2473	2.2992	2.7937	1.1009	3.6709	2.1911	4.2385	4.2385	2.1957	2.1957
C5	2.6758	2.6758	1.5398	3.5637		4.6882	2.7547	3.3729	2.7547	3.3729	2.1876	4.2310	1.1041	4.5137	1.1045	1.1045	5.3874	5.3874
C6	2.6154	2.6154	3.1741	1.5450	4.6882		3.5089	2.7470	3.5089	2.7470	3.2132	2.1911	5.0290	1.1038	5.2523	5.2523	1.1043	1.1043
H7	1.1019	2.8069	2.2361	2.2473	2.7547	3.5089		1.8047	2.9973	3.8637	3.0950	2.4886	2.5699	3.8450	3.8034	3.0175	4.3871	3.7258
H8	1.1004	3.1415	2.3071	2.2992	3.3729	2.7470	1.8047		3.8637	3.8940	2.5033	3.0080	3.7449	2.7205	4.3094	3.4069	3.8326	2.7783
H9	2.8069	1.1019	2.2361	2.2473	2.7547	3.5089	2.9973	3.8637		1.8047	3.0950	2.4886	2.5699	3.8450	3.0175	3.8034	3.7258	4.3871
H10	3.1415	1.1004	2.3071	2.2992	3.3729	2.7470	3.8637	3.8940	1.8047		2.5033	3.0080	3.7449	2.7205	3.4069	4.3094	2.7783	3.8326
H11	2.2273	2.2273	1.1022	2.7937	2.1876	3.2132	3.0950	2.5033	3.0950	2.5033		3.8390	3.1010	2.6451	2.5441	2.5441	3.9578	3.9578
H12	2.2847	2.2847	3.1291	1.1009	4.2310	2.1911	2.4886	3.0080	2.4886	3.0080	3.8390		4.0642	3.1057	4.9393	4.9393	2.5460	2.5460
H13	2.8845	2.8845	2.1836	3.6709	1.1041	5.0290	2.5699	3.7449	2.5699	3.7449	3.1010	4.0642		5.0839	1.7890	1.7890	5.6764	5.6764
H14	2.7869	2.7869	2.9827	2.1911	4.5137	1.1038	3.8450	2.7205	3.8450	2.7205	2.6451	3.1057	5.0839		4.9745	4.9745	1.7878	1.7878
H15	3.6137	3.0137	2.1930	4.2385	1.1045	5.2523	3.8034	4.3094	3.0175	3.4069	2.5441	4.9393	1.7890	4.9745		1.7884	5.8116	6.0808
H16	3.0137	3.6137	2.1930	4.2385	1.1045	5.2523	3.0175	3.4069	3.8034	4.3094	2.5441	4.9393	1.7890	4.9745	1.7884		6.0808	5.8116
H17	3.5683	2.9585	3.9129	2.1957	5.3874	1.1043	4.3871	3.8326	3.7258	2.7783	3.9578	2.5460	5.6764	1.7878	5.8116	6.0808		1.7899
H18	2.9585	3.5683	3.9129	2.1957	5.3874	1.1043	3.7258	2.7783	4.3871	3.8326	3.9578	2.5460	5.6764	1.7878	6.0808	5.8116	1.7899

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	88.722	C1	C3	C5	117.493
C1	C3	H11	110.336	C1	C4	C2	88.678
C1	C4	C6	113.033	C1	C4	H12	114.953
C2	C3	C5	117.493	C2	C3	H11	110.336
C2	C4	C6	113.033	C2	C4	H12	114.953
C3	C1	C4	89.409	C3	C1	H7	111.034
C3	C1	H8	116.912	C3	C2	C4	89.409
C3	C2	H9	111.034	C3	C2	H10	116.912
C3	C5	H13	110.271	C3	C5	H15	110.982
C3	C5	H16	110.982	C4	C1	H7	111.871
C4	C1	H8	116.194	C4	C2	H9	111.871
C4	C2	H10	116.194	C4	C6	H14	110.518
C4	C6	H17	110.851	C4	C6	H18	110.851
C5	C3	H11	110.699	C6	C4	H12	110.688
H7	C1	H8	110.059	H9	C2	H10	110.059
H13	C5	H15	108.196	H13	C5	H16	108.196
H14	C6	H17	108.125	H14	C6	H18	108.125
H15	C5	H16	108.112	H17	C6	H18	108.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.309
3	C	-0.186
4	C	-0.209
5	C	-0.517
6	C	-0.502
7	H	0.172
8	H	0.163
9	H	0.172
10	H	0.163
11	H	0.170
12	H	0.161
13	H	0.169
14	H	0.172
15	H	0.173
16	H	0.173
17	H	0.172
18	H	0.172

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

	x	y	z	Total
	-0.033	0.016	0.000	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.598	0.324	0.000
y	0.324	-40.270	0.000
z	0.000	0.000	-40.262

Traceless
	x	y	z
x	0.668	0.324	0.000
y	0.324	-0.341	0.000
z	0.000	0.000	-0.328

Polar
3z²-r²	-0.656
x²-y²	0.673
xy	0.324
xz	0.000
yz	0.000

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

	x	y	z
x	8.177	-0.571	0.000
y	-0.571	9.913	0.000
z	0.000	0.000	8.532

<r²> (average value of r²) Å²

<r²>	196.868
(<r²>)^1/2	14.031

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

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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