CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.568856
Energy at 298.15K	-234.582262
HF Energy	-234.568856
Nuclear repulsion energy	247.679478

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	68.69
2	A'	3108	2999	44.73
3	A'	3102	2993	31.82
4	A'	3088	2979	4.45
5	A'	3076	2968	3.61
6	A'	3071	2963	2.13
7	A'	3037	2931	25.00
8	A'	3035	2929	25.60
9	A'	1566	1511	10.68
10	A'	1563	1508	4.31
11	A'	1538	1484	0.61
12	A'	1463	1411	10.42
13	A'	1459	1408	1.24
14	A'	1393	1344	0.12
15	A'	1372	1324	6.76
16	A'	1296	1251	5.43
17	A'	1266	1221	2.33
18	A'	1213	1171	1.07
19	A'	1111	1072	0.18
20	A'	1048	1011	1.16
21	A'	992	958	2.09
22	A'	951	917	1.94
23	A'	866	836	1.65
24	A'	792	764	1.45
25	A'	663	639	1.52
26	A'	429	414	0.31
27	A'	320	309	0.09
28	A'	86	83	0.02
29	A"	3129	3019	9.07
30	A"	3098	2989	30.14
31	A"	3096	2987	25.88
32	A"	3069	2961	48.65
33	A"	1564	1509	3.09
34	A"	1562	1507	2.05
35	A"	1522	1468	5.53
36	A"	1303	1257	0.28
37	A"	1295	1250	0.07
38	A"	1240	1196	0.27
39	A"	1166	1125	1.29
40	A"	1148	1108	0.25
41	A"	1033	997	6.42
42	A"	890	859	0.02
43	A"	880	849	0.08
44	A"	815	787	0.21
45	A"	387	374	0.02
46	A"	269	260	0.33
47	A"	256	247	0.06
48	A"	233	225	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36997.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35698.4 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 B3LYP/3-21G

A	B	C
0.25514	0.07639	0.06931

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.246	0.077	1.099
C2	0.246	0.077	-1.099
C3	-0.671	0.728	0.000
C4	0.857	-0.871	0.000
C5	-0.829	2.248	0.000
C6	0.246	-2.276	0.000
H7	0.986	0.793	1.472
H8	-0.251	-0.403	1.947
H9	0.986	0.793	-1.472
H10	-0.251	-0.403	-1.947
H11	-1.656	0.246	0.000
H12	1.949	-0.936	0.000
H13	0.154	2.736	0.000
H14	-0.850	-2.226	0.000
H15	-1.378	2.586	-0.888
H16	-1.378	2.586	0.888
H17	0.560	-2.837	-0.889
H18	0.560	-2.837	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		2.1975	1.5723	1.5742	2.6602	2.5967	1.0957	1.0943	2.7697	3.1236	2.2027	2.2659	2.8782	2.7768	3.5889	2.9962	3.5411	2.9382
C2	2.1975		1.5723	1.5742	2.6602	2.5967	2.7697	3.1236	1.0957	1.0943	2.2027	2.2659	2.8782	2.7768	2.9962	3.5889	2.9382	3.5411
C3	1.5723	1.5723		2.2113	1.5283	3.1408	2.2176	2.2911	2.2176	2.2911	1.0960	3.1039	2.1705	2.9592	2.1773	2.1773	3.8750	3.8750
C4	1.5742	1.5742	2.2113		3.5451	1.5323	2.2255	2.2886	2.2255	2.2886	2.7495	1.0946	3.6739	2.1794	4.2108	4.2108	2.1781	2.1781
C5	2.6602	2.6602	1.5283	3.5451		4.6500	2.7528	3.3402	2.7528	3.3402	2.1658	4.2255	1.0973	4.4740	1.0973	1.0973	5.3459	5.3459
C6	2.5967	2.5967	3.1408	1.5323	4.6500		3.4836	2.7471	3.4836	2.7471	3.1589	2.1676	5.0123	1.0972	5.2024	5.2024	1.0971	1.0971
H7	1.0957	2.7697	2.2176	2.2255	2.7528	3.4836		1.7853	2.9445	3.8283	3.0733	2.4666	2.5752	3.8280	3.7911	3.0237	4.3514	3.7013
H8	1.0943	3.1236	2.2911	2.2886	3.3402	2.7471	1.7853		3.8283	3.8950	2.4876	2.9861	3.7160	2.7337	4.2717	3.3659	3.8243	2.7751
H9	2.7697	1.0957	2.2176	2.2255	2.7528	3.4836	2.9445	3.8283		1.7853	3.0733	2.4666	2.5752	3.8280	3.0237	3.7911	3.7013	4.3514
H10	3.1236	1.0943	2.2911	2.2886	3.3402	2.7471	3.8283	3.8950	1.7853		2.4876	2.9861	3.7160	2.7337	3.3659	4.2717	2.7751	3.8243
H11	2.2027	2.2027	1.0960	2.7495	2.1658	3.1589	3.0733	2.4876	3.0733	2.4876		3.7939	3.0776	2.6001	2.5181	2.5181	3.8997	3.8997
H12	2.2659	2.2659	3.1039	1.0946	4.2255	2.1676	2.4666	2.9861	2.4666	2.9861	3.7939		4.0864	3.0825	4.9255	4.9255	2.5169	2.5169
H13	2.8782	2.8782	2.1705	3.6739	1.0973	5.0123	2.5752	3.7160	2.5752	3.7160	3.0776	4.0864		5.0619	1.7770	1.7770	5.6575	5.6575
H14	2.7768	2.7768	2.9592	2.1794	4.4740	1.0972	3.8280	2.7337	3.8280	2.7337	2.6001	3.0825	5.0619		4.9216	4.9216	1.7757	1.7757
H15	3.5889	2.9962	2.1773	4.2108	1.0973	5.2024	3.7911	4.2717	3.0237	3.3659	2.5181	4.9255	1.7770	4.9216		1.7762	5.7590	6.0269
H16	2.9962	3.5889	2.1773	4.2108	1.0973	5.2024	3.0237	3.3659	3.7911	4.2717	2.5181	4.9255	1.7770	4.9216	1.7762		6.0269	5.7590
H17	3.5411	2.9382	3.8750	2.1781	5.3459	1.0971	4.3514	3.8243	3.7013	2.7751	3.8997	2.5169	5.6575	1.7757	5.7590	6.0269		1.7777
H18	2.9382	3.5411	3.8750	2.1781	5.3459	1.0971	3.7013	2.7751	4.3514	3.8243	3.8997	2.5169	5.6575	1.7757	6.0269	5.7590	1.7777

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	88.665	C1	C3	C5	118.174
C1	C3	H11	109.992	C1	C4	C2	88.530
C1	C4	C6	113.410	C1	C4	H12	115.027
C2	C3	C5	118.174	C2	C3	H11	109.992
C2	C4	C6	113.410	C2	C4	H12	115.027
C3	C1	C4	89.302	C3	C1	H7	111.185
C3	C1	H8	117.323	C3	C2	C4	89.302
C3	C2	H9	111.185	C3	C2	H10	117.323
C3	C5	H13	110.441	C3	C5	H15	110.981
C3	C5	H16	110.981	C4	C1	H7	111.673
C4	C1	H8	116.960	C4	C2	H9	111.673
C4	C2	H10	116.960	C4	C6	H14	110.868
C4	C6	H17	110.776	C4	C6	H18	110.776
C5	C3	H11	110.141	C6	C4	H12	110.092
H7	C1	H8	109.214	H9	C2	H10	109.214
H13	C5	H15	108.134	H13	C5	H16	108.134
H14	C6	H17	108.041	H14	C6	H18	108.041
H15	C5	H16	108.061	H17	C6	H18	108.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	C	-0.331
3	C	-0.220
4	C	-0.244
5	C	-0.546
6	C	-0.530
7	H	0.187
8	H	0.178
9	H	0.187
10	H	0.178
11	H	0.188
12	H	0.178
13	H	0.181
14	H	0.184
15	H	0.186
16	H	0.186
17	H	0.185
18	H	0.185

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

	x	y	z	Total
	-0.030	0.016	0.000	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.491	0.351	0.000
y	0.351	-40.213	0.000
z	0.000	0.000	-40.165

Traceless
	x	y	z
x	0.697	0.351	0.000
y	0.351	-0.385	0.000
z	0.000	0.000	-0.312

Polar
3z²-r²	-0.625
x²-y²	0.722
xy	0.351
xz	0.000
yz	0.000

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

	x	y	z
x	8.007	-0.540	0.000
y	-0.540	9.576	0.000
z	0.000	0.000	8.347

<r²> (average value of r²) Å²

<r²>	193.658
(<r²>)^1/2	13.916

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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