CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-234.278589
Energy at 298.15K	-234.292075
HF Energy	-234.278589
Nuclear repulsion energy	249.084053

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3037	51.98
2	A'	3136	3012	41.99
3	A'	3131	3007	24.18
4	A'	3114	2990	4.84
5	A'	3101	2978	4.15
6	A'	3091	2968	2.77
7	A'	3054	2933	21.93
8	A'	3052	2932	23.90
9	A'	1561	1499	14.38
10	A'	1557	1496	5.25
11	A'	1529	1468	0.96
12	A'	1458	1400	19.30
13	A'	1454	1397	1.71
14	A'	1394	1338	0.07
15	A'	1370	1315	5.43
16	A'	1301	1249	9.15
17	A'	1270	1220	4.58
18	A'	1221	1172	1.38
19	A'	1138	1093	0.16
20	A'	1063	1021	0.59
21	A'	996	956	2.32
22	A'	964	926	2.97
23	A'	877	842	2.33
24	A'	815	783	2.19
25	A'	668	642	2.11
26	A'	430	413	0.37
27	A'	324	311	0.15
28	A'	99	95	0.02
29	A"	3156	3031	9.75
30	A"	3128	3004	24.26
31	A"	3126	3002	19.64
32	A"	3088	2966	42.97
33	A"	1558	1497	6.42
34	A"	1558	1496	0.71
35	A"	1509	1449	8.95
36	A"	1302	1250	0.09
37	A"	1296	1244	0.00
38	A"	1244	1195	0.26
39	A"	1165	1119	1.60
40	A"	1155	1109	0.28
41	A"	1033	993	8.80
42	A"	914	877	0.00
43	A"	898	862	0.01
44	A"	816	784	0.39
45	A"	387	372	0.02
46	A"	275	264	0.45
47	A"	261	251	0.02
48	A"	236	227	0.16

Unscaled Zero Point Vibrational Energy (zpe) 37215.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 35741.9 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/3-21G

A	B	C
0.25343	0.07785	0.07099

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.253	0.082	1.093
C2	0.253	0.082	-1.093
C3	-0.674	0.709	0.000
C4	0.867	-0.857	0.000
C5	-0.852	2.219	0.000
C6	0.253	-2.251	0.000
H7	0.985	0.812	1.458
H8	-0.235	-0.404	1.945
H9	0.985	0.812	-1.458
H10	-0.235	-0.404	-1.945
H11	-1.650	0.208	0.000
H12	1.960	-0.919	0.000
H13	0.126	2.718	0.000
H14	-0.844	-2.191	0.000
H15	-1.406	2.548	-0.889
H16	-1.406	2.548	0.889
H17	0.565	-2.813	-0.890
H18	0.565	-2.813	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		2.1869	1.5646	1.5664	2.6429	2.5766	1.0967	1.0951	2.7534	3.1158	2.1980	2.2614	2.8568	2.7504	3.5725	2.9789	3.5227	2.9183
C2	2.1869		1.5646	1.5664	2.6429	2.5766	2.7534	3.1158	1.0967	1.0951	2.1980	2.2614	2.8568	2.7504	2.9789	3.5725	2.9183	3.5227
C3	1.5646	1.5646		2.1968	1.5205	3.1021	2.2113	2.2838	2.2113	2.2838	1.0972	3.0969	2.1622	2.9054	2.1696	2.1696	3.8380	3.8380
C4	1.5664	1.5664	2.1968		3.5237	1.5238	2.2193	2.2812	2.2193	2.2812	2.7325	1.0955	3.6507	2.1696	4.1889	4.1889	2.1700	2.1700
C5	2.6429	2.6429	1.5205	3.5237		4.6051	2.7355	3.3234	2.7355	3.3234	2.1639	4.2141	1.0980	4.4105	1.0978	1.0978	5.3028	5.3028
C6	2.5766	2.5766	3.1021	1.5238	4.6051		3.4709	2.7270	3.4709	2.7270	3.1091	2.1662	4.9709	1.0981	5.1549	5.1549	1.0976	1.0976
H7	1.0967	2.7534	2.2113	2.2193	2.7355	3.4709		1.7898	2.9166	3.8147	3.0717	2.4645	2.5490	3.8067	3.7736	3.0089	4.3393	3.6929
H8	1.0951	3.1158	2.2838	2.2812	3.3234	2.7270	1.7898		3.8147	3.8910	2.4821	2.9783	3.6959	2.7114	4.2565	3.3463	3.8057	2.7489
H9	2.7534	1.0967	2.2113	2.2193	2.7355	3.4709	2.9166	3.8147		1.7898	3.0717	2.4645	2.5490	3.8067	3.0089	3.7736	3.6929	4.3393
H10	3.1158	1.0951	2.2838	2.2812	3.3234	2.7270	3.8147	3.8910	1.7898		2.4821	2.9783	3.6959	2.7114	3.3463	4.2565	2.7489	3.8057
H11	2.1980	2.1980	1.0972	2.7325	2.1639	3.1091	3.0717	2.4821	3.0717	2.4821		3.7821	3.0749	2.5308	2.5153	2.5153	3.8496	3.8496
H12	2.2614	2.2614	3.0969	1.0955	4.2141	2.1662	2.4645	2.9783	2.4645	2.9783	3.7821		4.0733	3.0795	4.9133	4.9133	2.5154	2.5154
H13	2.8568	2.8568	2.1622	3.6507	1.0980	4.9709	2.5490	3.6959	2.5490	3.6959	3.0749	4.0733		5.0041	1.7793	1.7793	5.6189	5.6189
H14	2.7504	2.7504	2.9054	2.1696	4.4105	1.0981	3.8067	2.7114	3.8067	2.7114	2.5308	3.0795	5.0041		4.8545	4.8545	1.7783	1.7783
H15	3.5725	2.9789	2.1696	4.1889	1.0978	5.1549	3.7736	4.2565	3.0089	3.3463	2.5153	4.9133	1.7793	4.8545		1.7785	5.7112	5.9820
H16	2.9789	3.5725	2.1696	4.1889	1.0978	5.1549	3.0089	3.3463	3.7736	4.2565	2.5153	4.9133	1.7793	4.8545	1.7785		5.9820	5.7112
H17	3.5227	2.9183	3.8380	2.1700	5.3028	1.0976	4.3393	3.8057	3.6929	2.7489	3.8496	2.5154	5.6189	1.7783	5.7112	5.9820		1.7802
H18	2.9183	3.5227	3.8380	2.1700	5.3028	1.0976	3.6929	2.7489	4.3393	3.8057	3.8496	2.5154	5.6189	1.7783	5.9820	5.7112	1.7802

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	88.675	C1	C3	C5	117.883
C1	C3	H11	110.089	C1	C4	C2	88.545
C1	C4	C6	112.975	C1	C4	H12	115.174
C2	C3	C5	117.883	C2	C3	H11	110.089
C2	C4	C6	112.975	C2	C4	H12	115.174
C3	C1	C4	89.117	C3	C1	H7	111.164
C3	C1	H8	117.246	C3	C2	C4	89.117
C3	C2	H9	111.164	C3	C2	H10	117.246
C3	C5	H13	110.282	C3	C5	H15	110.880
C3	C5	H16	110.880	C4	C1	H7	111.672
C4	C1	H8	116.879	C4	C2	H9	111.672
C4	C2	H10	116.879	C4	C6	H14	110.633
C4	C6	H17	110.696	C4	C6	H18	110.696
C5	C3	H11	110.464	C6	C4	H12	110.520
H7	C1	H8	109.489	H9	C2	H10	109.489
H13	C5	H15	108.253	H13	C5	H16	108.253
H14	C6	H17	108.172	H14	C6	H18	108.172
H15	C5	H16	108.198	H17	C6	H18	108.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.378
3	C	-0.273
4	C	-0.301
5	C	-0.617
6	C	-0.599
7	H	0.217
8	H	0.207
9	H	0.217
10	H	0.207
11	H	0.222
12	H	0.210
13	H	0.206
14	H	0.210
15	H	0.213
16	H	0.213
17	H	0.212
18	H	0.212

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

	x	y	z	Total
	-0.038	0.025	0.000	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.347	0.408	0.000
y	0.408	-39.955	0.000
z	0.000	0.000	-39.987

Traceless
	x	y	z
x	0.623	0.408	0.000
y	0.408	-0.288	0.000
z	0.000	0.000	-0.336

Polar
3z²-r²	-0.672
x²-y²	0.607
xy	0.408
xz	0.000
yz	0.000

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

	x	y	z
x	8.023	-0.564	0.000
y	-0.564	9.492	0.000
z	0.000	0.000	8.321

<r²> (average value of r²) Å²

<r²>	190.666
(<r²>)^1/2	13.808

	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/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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