CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.575938
Energy at 298.15K	-235.589344
HF Energy	-235.575938
Nuclear repulsion energy	249.772698

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3007	108.91
2	A'	3120	3000	22.53
3	A'	3116	2996	23.70
4	A'	3080	2962	19.14
5	A'	3069	2951	11.13
6	A'	3060	2943	5.21
7	A'	3038	2921	31.37
8	A'	3036	2919	30.95
9	A'	1483	1426	5.49
10	A'	1471	1415	2.79
11	A'	1468	1412	6.77
12	A'	1396	1343	2.37
13	A'	1393	1340	12.37
14	A'	1367	1315	0.23
15	A'	1355	1303	7.51
16	A'	1268	1220	3.17
17	A'	1246	1198	0.58
18	A'	1197	1151	0.13
19	A'	1154	1110	0.26
20	A'	1056	1015	0.37
21	A'	955	918	0.96
22	A'	948	911	0.62
23	A'	872	839	1.00
24	A'	816	784	1.07
25	A'	650	625	1.70
26	A'	430	413	0.07
27	A'	328	315	0.11
28	A'	97	94	0.01
29	A"	3124	3004	35.33
30	A"	3121	3001	16.44
31	A"	3119	2999	17.26
32	A"	3058	2941	79.70
33	A"	1470	1414	3.87
34	A"	1468	1411	0.20
35	A"	1452	1396	7.39
36	A"	1283	1234	0.22
37	A"	1260	1211	0.00
38	A"	1219	1172	0.06
39	A"	1139	1095	0.37
40	A"	1125	1082	0.06
41	A"	987	949	3.12
42	A"	923	887	0.00
43	A"	911	876	0.01
44	A"	802	771	0.14
45	A"	374	360	0.00
46	A"	261	251	0.07
47	A"	253	244	0.00
48	A"	232	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36588.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35183.1 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.25981	0.07741	0.07066

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.253	0.084	1.079
C2	0.253	0.084	-1.079
C3	-0.659	0.714	0.000
C4	0.846	-0.857	0.000
C5	-0.851	2.217	0.000
C6	0.253	-2.256	0.000
H7	0.995	0.805	1.451
H8	-0.236	-0.391	1.941
H9	0.995	0.805	-1.451
H10	-0.236	-0.391	-1.941
H11	-1.640	0.219	0.000
H12	1.943	-0.925	0.000
H13	0.120	2.733	0.000
H14	-0.846	-2.222	0.000
H15	-1.409	2.546	-0.889
H16	-1.409	2.546	0.889
H17	0.572	-2.818	-0.890
H18	0.572	-2.818	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		2.1586	1.5473	1.5499	2.6338	2.5770	1.0992	1.0992	2.7332	3.0966	2.1839	2.2445	2.8639	2.7731	3.5637	2.9769	3.5214	2.9255
C2	2.1586		1.5473	1.5499	2.6338	2.5770	2.7332	3.0966	1.0992	1.0992	2.1839	2.2445	2.8639	2.7731	2.9769	3.5637	2.9255	3.5214
C3	1.5473	1.5473		2.1761	1.5152	3.1076	2.2015	2.2738	2.2015	2.2738	1.0996	3.0752	2.1639	2.9423	2.1698	2.1698	3.8452	3.8452
C4	1.5499	1.5499	2.1761		3.5122	1.5195	2.2114	2.2709	2.2114	2.2709	2.7098	1.0988	3.6632	2.1741	4.1785	4.1785	2.1707	2.1707
C5	2.6338	2.6338	1.5152	3.5122		4.6080	2.7398	3.3095	2.7398	3.3095	2.1483	4.2051	1.1001	4.4392	1.0999	1.0999	5.3079	5.3079
C6	2.5770	2.5770	3.1076	1.5195	4.6080		3.4680	2.7360	3.4680	2.7360	3.1168	2.1511	4.9913	1.1000	5.1590	5.1590	1.0996	1.0996
H7	1.0992	2.7332	2.2015	2.2114	2.7398	3.4680		1.7853	2.9012	3.8015	3.0647	2.4489	2.5664	3.8284	3.7794	3.0207	4.3342	3.6907
H8	1.0992	3.0966	2.2738	2.2709	3.3095	2.7360	1.7853		3.8015	3.8826	2.4727	2.9667	3.6958	2.7371	4.2444	3.3333	3.8154	2.7654
H9	2.7332	1.0992	2.2015	2.2114	2.7398	3.4680	2.9012	3.8015		1.7853	3.0647	2.4489	2.5664	3.8284	3.0207	3.7794	3.6907	4.3342
H10	3.0966	1.0992	2.2738	2.2709	3.3095	2.7360	3.8015	3.8826	1.7853		2.4727	2.9667	3.6958	2.7371	3.3333	4.2444	2.7654	3.8154
H11	2.1839	2.1839	1.0996	2.7098	2.1483	3.1168	3.0647	2.4727	3.0647	2.4727		3.7617	3.0693	2.5671	2.5015	2.5015	3.8617	3.8617
H12	2.2445	2.2445	3.0752	1.0988	4.2051	2.1511	2.4489	2.9667	2.4489	2.9667	3.7617		4.0873	3.0759	4.9067	4.9067	2.5009	2.5009
H13	2.8639	2.8639	2.1639	3.6632	1.1001	4.9913	2.5664	3.6958	2.5664	3.6958	3.0693	4.0873		5.0485	1.7790	1.7790	5.6403	5.6403
H14	2.7731	2.7731	2.9423	2.1741	4.4392	1.1000	3.8284	2.7371	3.8284	2.7371	2.5671	3.0759	5.0485		4.8825	4.8825	1.7774	1.7774
H15	3.5637	2.9769	2.1698	4.1785	1.0999	5.1590	3.7794	4.2444	3.0207	3.3333	2.5015	4.9067	1.7790	4.8825		1.7782	5.7182	5.9886
H16	2.9769	3.5637	2.1698	4.1785	1.0999	5.1590	3.0207	3.3333	3.7794	4.2444	2.5015	4.9067	1.7790	4.8825	1.7782		5.9886	5.7182
H17	3.5214	2.9255	3.8452	2.1707	5.3079	1.0996	4.3342	3.8154	3.6907	2.7654	3.8617	2.5009	5.6403	1.7774	5.7182	5.9886		1.7798
H18	2.9255	3.5214	3.8452	2.1707	5.3079	1.0996	3.6907	2.7654	4.3342	3.8154	3.8617	2.5009	5.6403	1.7774	5.9886	5.7182	1.7798

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	88.455	C1	C3	C5	118.631
C1	C3	H11	110.040	C1	C4	C2	88.270
C1	C4	C6	114.187	C1	C4	H12	114.795
C2	C3	C5	118.631	C2	C3	H11	110.040
C2	C4	C6	114.187	C2	C4	H12	114.795
C3	C1	C4	89.271	C3	C1	H7	111.455
C3	C1	H8	117.443	C3	C2	C4	89.271
C3	C2	H9	111.455	C3	C2	H10	117.443
C3	C5	H13	110.664	C3	C5	H15	111.149
C3	C5	H16	111.149	C4	C1	H7	112.061
C4	C1	H8	116.995	C4	C2	H9	112.061
C4	C2	H10	116.995	C4	C6	H14	111.180
C4	C6	H17	110.930	C4	C6	H18	110.930
C5	C3	H11	109.465	C6	C4	H12	109.434
H7	C1	H8	108.608	H9	C2	H10	108.608
H13	C5	H15	107.931	H13	C5	H16	107.931
H14	C6	H17	107.807	H14	C6	H18	107.807
H15	C5	H16	107.878	H17	C6	H18	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.260
2	C	1.260
3	C	-0.129
4	C	-0.018
5	C	0.420
6	C	0.459
7	H	-0.377
8	H	-0.414
9	H	-0.377
10	H	-0.414
11	H	-0.529
12	H	-0.564
13	H	-0.127
14	H	-0.125
15	H	-0.055
16	H	-0.055
17	H	-0.108
18	H	-0.108

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

	x	y	z	Total
	-0.017	-0.016	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.722	0.335	0.000
y	0.335	-41.028	0.000
z	0.000	0.000	-40.710

Traceless
	x	y	z
x	1.147	0.335	0.000
y	0.335	-0.812	0.000
z	0.000	0.000	-0.335

Polar
3z²-r²	-0.670
x²-y²	1.306
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	9.987	-0.755	0.000
y	-0.755	12.181	0.000
z	0.000	0.000	10.531

<r²> (average value of r²) Å²

<r²>	191.568
(<r²>)^1/2	13.841

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: PBE1PBE/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)