CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CS	¹A^'

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.863898
Energy at 298.15K
HF Energy	-235.863898
Nuclear repulsion energy	247.797166

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2978	0.00
2	A_g	3052	2946	0.00
3	A_g	3041	2935	0.00
4	A_g	3018	2913	0.00
5	A_g	1496	1443	0.00
6	A_g	1492	1440	0.00
7	A_g	1409	1360	0.00
8	A_g	1372	1324	0.00
9	A_g	1252	1208	0.00
10	A_g	1116	1077	0.00
11	A_g	957	923	0.00
12	A_g	886	855	0.00
13	A_g	661	638	0.00
14	A_g	310	299	0.00
15	A_u	3087	2979	62.70
16	A_u	3042	2935	72.37
17	A_u	1499	1447	1.97
18	A_u	1472	1421	2.63
19	A_u	1292	1247	2.16
20	A_u	1160	1120	0.30
21	A_u	1006	971	2.58
22	A_u	893	862	0.01
23	A_u	258	249	0.03
24	A_u	230	222	0.07
25	B_g	3092	2984	0.00
26	B_g	3086	2978	0.00
27	B_g	1496	1444	0.00
28	B_g	1279	1235	0.00
29	B_g	1241	1198	0.00
30	B_g	1130	1090	0.00
31	B_g	919	887	0.00
32	B_g	803	775	0.00
33	B_g	379	366	0.00
34	B_g	253	244	0.00
35	B_u	3100	2991	115.04
36	B_u	3083	2975	50.90
37	B_u	3040	2934	22.20
38	B_u	3018	2913	58.39
39	B_u	1495	1443	8.74
40	B_u	1412	1362	2.89
41	B_u	1355	1307	13.53
42	B_u	1285	1240	0.88
43	B_u	1197	1155	0.42
44	B_u	1046	1009	1.58
45	B_u	901	869	1.70
46	B_u	786	759	1.08
47	B_u	423	408	0.10
48	B_u	72i	69i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36417.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35143.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.27418	0.07504	0.06692

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.099
C2	0.000	0.000	-1.099
C3	0.000	1.107	0.000
C4	0.000	-1.107	0.000
C5	1.189	2.059	0.000
C6	-1.189	-2.059	0.000
H7	0.885	0.000	1.743
H8	-0.885	0.000	1.743
H9	0.885	0.000	-1.743
H10	-0.885	0.000	-1.743
H11	-0.926	1.690	0.000
H12	0.926	-1.690	0.000
H13	2.137	1.506	0.000
H14	-2.137	-1.506	0.000
H15	1.183	2.705	-0.885
H16	1.183	2.705	0.885
H17	-1.183	-2.705	-0.885
H18	-1.183	-2.705	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1971	1.5596	1.5596	2.6193	2.6193	1.0943	1.0943	2.9757	2.9757	2.2182	2.2182	2.8354	2.8354	3.5572	2.9602	3.5572	2.9602
C2	2.1971		1.5596	1.5596	2.6193	2.6193	2.9757	2.9757	1.0943	1.0943	2.2182	2.2182	2.8354	2.8354	2.9602	3.5572	2.9602	3.5572
C3	1.5596	1.5596		2.2142	1.5234	3.3820	2.2461	2.2461	2.2461	2.2461	1.0945	2.9463	2.1735	3.3754	2.1766	2.1766	4.0885	4.0885
C4	1.5596	1.5596	2.2142		3.3820	1.5234	2.2461	2.2461	2.2461	2.2461	2.9463	1.0945	3.3754	2.1735	4.0885	4.0885	2.1766	2.1766
C5	2.6193	2.6193	1.5234	3.3820		4.7555	2.7144	3.4026	2.7144	3.4026	2.1479	3.7578	1.0966	4.8755	1.0961	1.0961	5.3952	5.3952
C6	2.6193	2.6193	3.3820	1.5234	4.7555		3.4026	2.7144	3.4026	2.7144	3.7578	2.1479	4.8755	1.0966	5.3952	5.3952	1.0961	1.0961
H7	1.0943	2.9757	2.2461	2.2461	2.7144	3.4026		1.7695	3.4851	3.9086	3.0286	2.4276	2.6214	3.7990	3.7831	2.8532	4.3012	3.5112
H8	1.0943	2.9757	2.2461	2.2461	3.4026	2.7144	1.7695		3.9086	3.4851	2.4276	3.0286	3.7990	2.6214	4.3012	3.5112	3.7831	2.8532
H9	2.9757	1.0943	2.2461	2.2461	2.7144	3.4026	3.4851	3.9086		1.7695	3.0286	2.4276	2.6214	3.7990	2.8532	3.7831	3.5112	4.3012
H10	2.9757	1.0943	2.2461	2.2461	3.4026	2.7144	3.9086	3.4851	1.7695		2.4276	3.0286	3.7990	2.6214	3.5112	4.3012	2.8532	3.7831
H11	2.2182	2.2182	1.0945	2.9463	2.1479	3.7578	3.0286	2.4276	3.0286	2.4276		3.8541	3.0685	3.4172	2.5033	2.5033	4.4904	4.4904
H12	2.2182	2.2182	2.9463	1.0945	3.7578	2.1479	2.4276	3.0286	2.4276	3.0286	3.8541		3.4172	3.0685	4.4904	4.4904	2.5033	2.5033
H13	2.8354	2.8354	2.1735	3.3754	1.0966	4.8755	2.6214	3.7990	2.6214	3.7990	3.0685	3.4172		5.2280	1.7691	1.7691	5.4349	5.4349
H14	2.8354	2.8354	3.3754	2.1735	4.8755	1.0966	3.7990	2.6214	3.7990	2.6214	3.4172	3.0685	5.2280		5.4349	5.4349	1.7691	1.7691
H15	3.5572	2.9602	2.1766	4.0885	1.0961	5.3952	3.7831	4.3012	2.8532	3.5112	2.5033	4.4904	1.7691	5.4349		1.7708	5.9050	6.1648
H16	2.9602	3.5572	2.1766	4.0885	1.0961	5.3952	2.8532	3.5112	3.7831	4.3012	2.5033	4.4904	1.7691	5.4349	1.7708		6.1648	5.9050
H17	3.5572	2.9602	4.0885	2.1766	5.3952	1.0961	4.3012	3.7831	3.5112	2.8532	4.4904	2.5033	5.4349	1.7691	5.9050	6.1648		1.7708
H18	2.9602	3.5572	4.0885	2.1766	5.3952	1.0961	3.5112	2.8532	4.3012	3.7831	4.4904	2.5033	5.4349	1.7691	6.1648	5.9050	1.7708

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	89.558	C1	C3	C5	116.327
C1	C3	H11	112.203	C1	C4	C2	89.558
C1	C4	C6	116.327	C1	C4	H12	112.203
C2	C3	C5	116.327	C2	C3	H11	112.203
C2	C4	C6	116.327	C2	C4	H12	112.203
C3	C1	C4	90.442	C3	C1	H7	114.488
C3	C1	H8	114.488	C3	C2	C4	90.442
C3	C2	H9	114.488	C3	C2	H10	114.488
C3	C5	H13	111.060	C3	C5	H15	111.344
C3	C5	H16	111.344	C4	C1	H7	114.488
C4	C1	H8	114.488	C4	C2	H9	114.488
C4	C2	H10	114.488	C4	C6	H14	111.060
C4	C6	H17	111.344	C4	C6	H18	111.344
C5	C3	H11	109.168	C6	C4	H12	109.168
H7	C1	H8	107.902	H9	C2	H10	107.902
H13	C5	H15	107.573	H13	C5	H16	107.573
H14	C6	H17	107.573	H14	C6	H18	107.573
H15	C5	H16	107.762	H17	C6	H18	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.864885
Energy at 298.15K	-235.878222
HF Energy	-235.864885
Nuclear repulsion energy	248.759341

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2989	113.86
2	A'	3089	2981	19.68
3	A'	3085	2977	26.31
4	A'	3053	2946	15.87
5	A'	3039	2933	8.25
6	A'	3034	2928	12.84
7	A'	3021	2915	30.19
8	A'	3019	2914	25.30
9	A'	1502	1449	7.03
10	A'	1497	1444	0.74
11	A'	1492	1440	1.75
12	A'	1413	1363	2.96
13	A'	1409	1360	0.86
14	A'	1380	1332	0.44
15	A'	1362	1314	13.75
16	A'	1281	1236	0.88
17	A'	1252	1208	0.29
18	A'	1200	1158	0.33
19	A'	1130	1090	0.46
20	A'	1048	1011	1.26
21	A'	961	928	0.95
22	A'	942	909	0.57
23	A'	866	835	0.81
24	A'	798	770	0.53
25	A'	646	623	1.37
26	A'	426	411	0.08
27	A'	320	309	0.08
28	A'	89	86	0.01
29	A"	3092	2983	33.53
30	A"	3088	2980	11.15
31	A"	3087	2979	25.97
32	A"	3037	2931	70.00
33	A"	1499	1446	2.43
34	A"	1497	1444	0.15
35	A"	1473	1421	1.65
36	A"	1295	1250	1.38
37	A"	1274	1230	0.02
38	A"	1230	1187	0.12
39	A"	1144	1104	0.34
40	A"	1129	1090	0.00
41	A"	996	961	2.43
42	A"	905	873	0.00
43	A"	899	868	0.03
44	A"	807	779	0.16
45	A"	373	360	0.01
46	A"	258	249	0.09
47	A"	252	244	0.00
48	A"	235	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36509.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35231.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.26039	0.07640	0.06947

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	0.079	1.086
C2	0.247	0.079	-1.086
C3	-0.658	0.729	0.000
C4	0.840	-0.868	0.000
C5	-0.831	2.242	0.000
C6	0.247	-2.276	0.000
H7	0.992	0.787	1.466
H8	-0.247	-0.391	1.942
H9	0.992	0.787	-1.466
H10	-0.247	-0.391	-1.942
H11	-1.644	0.253	0.000
H12	1.932	-0.939	0.000
H13	0.142	2.747	0.000
H14	-0.848	-2.249	0.000
H15	-1.382	2.580	-0.885
H16	-1.382	2.580	0.885
H17	0.565	-2.838	-0.886
H18	0.565	-2.838	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		2.1721	1.5560	1.5584	2.6497	2.5938	1.0950	1.0944	2.7506	3.1038	2.1877	2.2484	2.8823	2.7925	3.5771	2.9919	3.5351	2.9410
C2	2.1721		1.5560	1.5584	2.6497	2.5938	2.7506	3.1038	1.0950	1.0944	2.1877	2.2484	2.8823	2.7925	2.9919	3.5771	2.9410	3.5351
C3	1.5560	1.5560		2.1899	1.5227	3.1388	2.2071	2.2791	2.2071	2.2791	1.0953	3.0807	2.1702	2.9838	2.1758	2.1758	3.8732	3.8732
C4	1.5584	1.5584	2.1899		3.5311	1.5277	2.2161	2.2761	2.2161	2.2761	2.7252	1.0942	3.6822	2.1808	4.1970	4.1970	2.1770	2.1770
C5	2.6497	2.6497	1.5227	3.5311		4.6453	2.7546	3.3234	2.7546	3.3234	2.1490	4.2140	1.0961	4.4906	1.0960	1.0960	5.3420	5.3420
C6	2.5938	2.5938	3.1388	1.5277	4.6453		3.4765	2.7514	3.4765	2.7514	3.1577	2.1508	5.0243	1.0960	5.1984	5.1984	1.0957	1.0957
H7	1.0950	2.7506	2.2071	2.2161	2.7546	3.4765		1.7742	2.9312	3.8121	3.0624	2.4521	2.5907	3.8403	3.7916	3.0311	4.3418	3.6957
H8	1.0944	3.1038	2.2791	2.2761	3.3234	2.7514	1.7742		3.8121	3.8838	2.4772	2.9698	3.7105	2.7538	4.2553	3.3516	3.8264	2.7858
H9	2.7506	1.0950	2.2071	2.2161	2.7546	3.4765	2.9312	3.8121		1.7742	3.0624	2.4521	2.5907	3.8403	3.0311	3.7916	3.6957	4.3418
H10	3.1038	1.0944	2.2791	2.2761	3.3234	2.7514	3.8121	3.8838	1.7742		2.4772	2.9698	3.7105	2.7538	3.3516	4.2553	2.7858	3.8264
H11	2.1877	2.1877	1.0953	2.7252	2.1490	3.1577	3.0624	2.4772	3.0624	2.4772		3.7692	3.0674	2.6245	2.5038	2.5038	3.9001	3.9001
H12	2.2484	2.2484	3.0807	1.0942	4.2140	2.1508	2.4521	2.9698	2.4521	2.9698	3.7692		4.0981	3.0732	4.9148	4.9148	2.5018	2.5018
H13	2.8823	2.8823	2.1702	3.6822	1.0961	5.0243	2.5907	3.7105	2.5907	3.7105	3.0674	4.0981		5.0926	1.7702	1.7702	5.6703	5.6703
H14	2.7925	2.7925	2.9838	2.1808	4.4906	1.0960	3.8403	2.7538	3.8403	2.7538	2.6245	3.0732	5.0926		4.9380	4.9380	1.7686	1.7686
H15	3.5771	2.9919	2.1758	4.1970	1.0960	5.1984	3.7916	4.2553	3.0311	3.3516	2.5038	4.9148	1.7702	4.9380		1.7700	5.7570	6.0232
H16	2.9919	3.5771	2.1758	4.1970	1.0960	5.1984	3.0311	3.3516	3.7916	4.2553	2.5038	4.9148	1.7702	4.9380	1.7700		6.0232	5.7570
H17	3.5351	2.9410	3.8732	2.1770	5.3420	1.0957	4.3418	3.8264	3.6957	2.7858	3.9001	2.5018	5.6703	1.7686	5.7570	6.0232		1.7716
H18	2.9410	3.5351	3.8732	2.1770	5.3420	1.0957	3.6957	2.7858	4.3418	3.8264	3.9001	2.5018	5.6703	1.7686	6.0232	5.7570	1.7716

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	88.530	C1	C3	C5	118.778
C1	C3	H11	109.989	C1	C4	C2	88.352
C1	C4	C6	114.373	C1	C4	H12	114.774
C2	C3	C5	118.778	C2	C3	H11	109.989
C2	C4	C6	114.373	C2	C4	H12	114.774
C3	C1	C4	89.363	C3	C1	H7	111.540
C3	C1	H8	117.557	C3	C2	C4	89.363
C3	C2	H9	111.540	C3	C2	H10	117.557
C3	C5	H13	110.875	C3	C5	H15	111.333
C3	C5	H16	111.333	C4	C1	H7	112.092
C4	C1	H8	117.106	C4	C2	H9	112.092
C4	C2	H10	117.106	C4	C6	H14	111.385
C4	C6	H17	111.095	C4	C6	H18	111.095
C5	C3	H11	109.247	C6	C4	H12	109.120
H7	C1	H8	108.268	H9	C2	H10	108.268
H13	C5	H15	107.713	H13	C5	H16	107.713
H14	C6	H17	107.601	H14	C6	H18	107.601
H15	C5	H16	107.701	H17	C6	H18	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.234
3	C	0.074
4	C	0.037
5	C	-0.407
6	C	-0.388
7	H	0.091
8	H	0.088
9	H	0.091
10	H	0.088
11	H	0.068
12	H	0.062
13	H	0.108
14	H	0.112
15	H	0.111
16	H	0.111
17	H	0.111
18	H	0.111

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

	x	y	z	Total
	-0.020	-0.005	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.210	0.309	0.000
y	0.309	-40.315	0.000
z	0.000	0.000	-39.960

Traceless
	x	y	z
x	0.928	0.309	0.000
y	0.309	-0.730	0.000
z	0.000	0.000	-0.197

Polar
3z²-r²	-0.395
x²-y²	1.105
xy	0.309
xz	0.000
yz	0.000

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

	x	y	z
x	8.702	-0.607	0.000
y	-0.607	10.566	0.000
z	0.000	0.000	9.067

<r²> (average value of r²) Å²

<r²>	193.190
(<r²>)^1/2	13.899

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

	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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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