CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.526680
Energy at 298.15K
HF Energy	-235.268173
Nuclear repulsion energy	248.316198

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	2977	0.00
2	A_g	3095	2937	0.00
3	A_g	3083	2926	0.00
4	A_g	3064	2908	0.00
5	A_g	1546	1468	0.00
6	A_g	1542	1464	0.00
7	A_g	1455	1381	0.00
8	A_g	1405	1334	0.00
9	A_g	1280	1215	0.00
10	A_g	1138	1080	0.00
11	A_g	978	928	0.00
12	A_g	898	852	0.00
13	A_g	669	635	0.00
14	A_g	313	297	0.00
15	A_u	3139	2979	65.20
16	A_u	3083	2926	69.62
17	A_u	1548	1470	2.33
18	A_u	1522	1445	3.50
19	A_u	1324	1257	1.68
20	A_u	1186	1126	0.48
21	A_u	1029	977	2.77
22	A_u	915	869	0.01
23	A_u	265	252	0.03
24	A_u	239	227	0.10
25	B_g	3140	2980	0.00
26	B_g	3133	2974	0.00
27	B_g	1546	1467	0.00
28	B_g	1306	1240	0.00
29	B_g	1270	1205	0.00
30	B_g	1158	1100	0.00
31	B_g	942	894	0.00
32	B_g	822	781	0.00
33	B_g	385	365	0.00
34	B_g	265	251	0.00
35	B_u	3144	2984	128.18
36	B_u	3132	2973	38.14
37	B_u	3084	2928	27.73
38	B_u	3064	2908	57.04
39	B_u	1546	1467	10.64
40	B_u	1457	1383	4.49
41	B_u	1390	1319	10.96
42	B_u	1312	1245	0.78
43	B_u	1224	1162	0.20
44	B_u	1068	1014	0.83
45	B_u	922	875	2.08
46	B_u	802	761	1.41
47	B_u	432	410	0.16
48	B_u	81i	76i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37156.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35269.3 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 B2PLYP/6-31G*

A	B	C
0.27450	0.07553	0.06737

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.096
C2	0.000	0.000	-1.096
C3	0.000	1.104	0.000
C4	0.000	-1.104	0.000
C5	1.195	2.046	0.000
C6	-1.195	-2.046	0.000
H7	0.885	0.000	1.740
H8	-0.885	0.000	1.740
H9	0.885	0.000	-1.740
H10	-0.885	0.000	-1.740
H11	-0.924	1.692	0.000
H12	0.924	-1.692	0.000
H13	2.135	1.482	0.000
H14	-2.135	-1.482	0.000
H15	1.193	2.690	-0.886
H16	1.193	2.690	0.886
H17	-1.193	-2.690	-0.886
H18	-1.193	-2.690	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1927	1.5558	1.5558	2.6109	2.6109	1.0945	1.0945	2.9713	2.9713	2.2173	2.2173	2.8207	2.8207	3.5483	2.9507	3.5483	2.9507
C2	2.1927		1.5558	1.5558	2.6109	2.6109	2.9713	2.9713	1.0945	1.0945	2.2173	2.2173	2.8207	2.8207	2.9507	3.5483	2.9507	3.5483
C3	1.5558	1.5558		2.2079	1.5220	3.3691	2.2428	2.2428	2.2428	2.2428	1.0948	2.9442	2.1681	3.3534	2.1738	2.1738	4.0749	4.0749
C4	1.5558	1.5558	2.2079		3.3691	1.5220	2.2428	2.2428	2.2428	2.2428	2.9442	1.0948	3.3534	2.1681	4.0749	4.0749	2.1738	2.1738
C5	2.6109	2.6109	1.5220	3.3691		4.7392	2.7037	3.3975	2.7037	3.3975	2.1485	3.7474	1.0956	4.8517	1.0952	1.0952	5.3781	5.3781
C6	2.6109	2.6109	3.3691	1.5220	4.7392		3.3975	2.7037	3.3975	2.7037	3.7474	2.1485	4.8517	1.0956	5.3781	5.3781	1.0952	1.0952
H7	1.0945	2.9713	2.2428	2.2428	2.7037	3.3975		1.7704	3.4801	3.9046	3.0268	2.4271	2.6050	3.7875	3.7718	2.8396	4.2957	3.5056
H8	1.0945	2.9713	2.2428	2.2428	3.3975	2.7037	1.7704		3.9046	3.4801	2.4271	3.0268	3.7875	2.6050	4.2957	3.5056	3.7718	2.8396
H9	2.9713	1.0945	2.2428	2.2428	2.7037	3.3975	3.4801	3.9046		1.7704	3.0268	2.4271	2.6050	3.7875	2.8396	3.7718	3.5056	4.2957
H10	2.9713	1.0945	2.2428	2.2428	3.3975	2.7037	3.9046	3.4801	1.7704		2.4271	3.0268	3.7875	2.6050	3.5056	4.2957	2.8396	3.7718
H11	2.2173	2.2173	1.0948	2.9442	2.1485	3.7474	3.0268	2.4271	3.0268	2.4271		3.8547	3.0657	3.3970	2.5028	2.5028	4.4787	4.4787
H12	2.2173	2.2173	2.9442	1.0948	3.7474	2.1485	2.4271	3.0268	2.4271	3.0268	3.8547		3.3970	3.0657	4.4787	4.4787	2.5028	2.5028
H13	2.8207	2.8207	2.1681	3.3534	1.0956	4.8517	2.6050	3.7875	2.6050	3.7875	3.0657	3.3970		5.1979	1.7692	1.7692	5.4104	5.4104
H14	2.8207	2.8207	3.3534	2.1681	4.8517	1.0956	3.7875	2.6050	3.7875	2.6050	3.3970	3.0657	5.1979		5.4104	5.4104	1.7692	1.7692
H15	3.5483	2.9507	2.1738	4.0749	1.0952	5.3781	3.7718	4.2957	2.8396	3.5056	2.5028	4.4787	1.7692	5.4104		1.7711	5.8864	6.1470
H16	2.9507	3.5483	2.1738	4.0749	1.0952	5.3781	2.8396	3.5056	3.7718	4.2957	2.5028	4.4787	1.7692	5.4104	1.7711		6.1470	5.8864
H17	3.5483	2.9507	4.0749	2.1738	5.3781	1.0952	4.2957	3.7718	3.5056	2.8396	4.4787	2.5028	5.4104	1.7692	5.8864	6.1470		1.7711
H18	2.9507	3.5483	4.0749	2.1738	5.3781	1.0952	3.5056	2.8396	4.2957	3.7718	4.4787	2.5028	5.4104	1.7692	6.1470	5.8864	1.7711

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.605	C1	C3	C5	116.051
C1	C3	H11	112.388	C1	C4	C2	89.605
C1	C4	C6	116.051	C1	C4	H12	112.388
C2	C3	C5	116.051	C2	C3	H11	112.388
C2	C4	C6	116.051	C2	C4	H12	112.388
C3	C1	C4	90.395	C3	C1	H7	114.483
C3	C1	H8	114.483	C3	C2	C4	90.395
C3	C2	H9	114.483	C3	C2	H10	114.483
C3	C5	H13	110.791	C3	C5	H15	111.271
C3	C5	H16	111.271	C4	C1	H7	114.483
C4	C1	H8	114.483	C4	C2	H9	114.483
C4	C2	H10	114.483	C4	C6	H14	110.791
C4	C6	H17	111.271	C4	C6	H18	111.271
C5	C3	H11	109.295	C6	C4	H12	109.295
H7	C1	H8	107.952	H9	C2	H10	107.952
H13	C5	H15	107.715	H13	C5	H16	107.715
H14	C6	H17	107.715	H14	C6	H18	107.715
H15	C5	H16	107.918	H17	C6	H18	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.308
3	C	-0.104
4	C	-0.104
5	C	-0.461
6	C	-0.461
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.141
12	H	0.141
13	H	0.144
14	H	0.144
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.514	0.757	0.000
y	0.757	9.680	0.000
z	0.000	0.000	8.689

<r²> (average value of r²) Å²

<r²>	195.439
(<r²>)^1/2	13.980

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

using model chemistry: B2PLYP/6-31G*

States and conformations

	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: B2PLYP/6-31G*

States and conformations

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