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 MP2/6-31G*

	hartrees
Energy at 0K	-234.953686
Energy at 298.15K
HF Energy	-234.168283
Nuclear repulsion energy	249.008349

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	2996	0.00
2	A_g	3119	2941	0.00
3	A_g	3105	2928	0.00
4	A_g	3089	2913	0.00
5	A_g	1560	1471	0.00
6	A_g	1553	1465	0.00
7	A_g	1464	1380	0.00
8	A_g	1414	1334	0.00
9	A_g	1290	1216	0.00
10	A_g	1160	1094	0.00
11	A_g	984	928	0.00
12	A_g	908	857	0.00
13	A_g	675	637	0.00
14	A_g	312	295	0.00
15	A_u	3180	2999	49.24
16	A_u	3103	2926	55.95
17	A_u	1561	1472	2.60
18	A_u	1533	1446	5.58
19	A_u	1335	1259	1.06
20	A_u	1196	1128	0.38
21	A_u	1036	977	3.43
22	A_u	933	880	0.01
23	A_u	277	261	0.02
24	A_u	249	235	0.13
25	B_g	3180	2999	0.00
26	B_g	3163	2983	0.00
27	B_g	1558	1470	0.00
28	B_g	1312	1237	0.00
29	B_g	1272	1199	0.00
30	B_g	1172	1106	0.00
31	B_g	962	908	0.00
32	B_g	828	781	0.00
33	B_g	390	367	0.00
34	B_g	281	265	0.00
35	B_u	3179	2998	87.34
36	B_u	3165	2985	35.82
37	B_u	3113	2935	29.28
38	B_u	3089	2913	46.25
39	B_u	1560	1471	12.32
40	B_u	1465	1382	7.37
41	B_u	1398	1318	8.41
42	B_u	1315	1240	1.15
43	B_u	1235	1164	0.13
44	B_u	1086	1024	0.32
45	B_u	931	878	2.83
46	B_u	815	769	1.78
47	B_u	438	413	0.19
48	B_u	94i	89i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37512.9 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35374.7 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 MP2/6-31G*

A	B	C
0.27443	0.07632	0.06807

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.095
C2	0.000	0.000	-1.095
C3	0.000	1.102	0.000
C4	0.000	-1.102	0.000
C5	1.201	2.030	0.000
C6	-1.201	-2.030	0.000
H7	0.887	0.014	1.737
H8	-0.887	-0.014	1.737
H9	0.887	0.014	-1.737
H10	-0.887	-0.014	-1.737
H11	-0.922	1.694	0.000
H12	0.922	-1.694	0.000
H13	2.131	1.453	0.000
H14	-2.131	-1.453	0.000
H15	1.212	2.676	-0.885
H16	1.212	2.676	0.885
H17	-1.212	-2.676	-0.885
H18	-1.212	-2.676	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		2.1909	1.5537	1.5537	2.6011	2.6011	1.0950	1.0950	2.9685	2.9685	2.2183	2.2183	2.8025	2.8025	3.5425	2.9450	3.5425	2.9450
C2	2.1909		1.5537	1.5537	2.6011	2.6011	2.9685	2.9685	1.0950	1.0950	2.2183	2.2183	2.8025	2.8025	2.9450	3.5425	2.9450	3.5425
C3	1.5537	1.5537		2.2037	1.5182	3.3547	2.2335	2.2473	2.2335	2.2473	1.0959	2.9443	2.1600	3.3273	2.1745	2.1745	4.0647	4.0647
C4	1.5537	1.5537	2.2037		3.3547	1.5182	2.2473	2.2335	2.2473	2.2335	2.9443	1.0959	3.3273	2.1600	4.0647	4.0647	2.1745	2.1745
C5	2.6011	2.6011	1.5182	3.3547		4.7183	2.6801	3.3998	2.6801	3.3998	2.1493	3.7354	1.0946	4.8209	1.0952	1.0952	5.3622	5.3622
C6	2.6011	2.6011	3.3547	1.5182	4.7183		3.3998	2.6801	3.3998	2.6801	3.7354	2.1493	4.8209	1.0946	5.3622	5.3622	1.0952	1.0952
H7	1.0950	2.9685	2.2335	2.2473	2.6801	3.3998		1.7743	3.4747	3.9015	3.0190	2.4370	2.5764	3.7791	3.7505	2.8138	4.3029	3.5167
H8	1.0950	2.9685	2.2473	2.2335	3.3998	2.6801	1.7743		3.9015	3.4747	2.4370	3.0190	3.7791	2.5764	4.3029	3.5167	3.7505	2.8138
H9	2.9685	1.0950	2.2335	2.2473	2.6801	3.3998	3.4747	3.9015		1.7743	3.0190	2.4370	2.5764	3.7791	2.8138	3.7505	3.5167	4.3029
H10	2.9685	1.0950	2.2473	2.2335	3.3998	2.6801	3.9015	3.4747	1.7743		2.4370	3.0190	3.7791	2.5764	3.5167	4.3029	2.8138	3.7505
H11	2.2183	2.2183	1.0959	2.9443	2.1493	3.7354	3.0190	2.4370	3.0190	2.4370		3.8580	3.0625	3.3722	2.5094	2.5094	4.4684	4.4684
H12	2.2183	2.2183	2.9443	1.0959	3.7354	2.1493	2.4370	3.0190	2.4370	3.0190	3.8580		3.3722	3.0625	4.4684	4.4684	2.5094	2.5094
H13	2.8025	2.8025	2.1600	3.3273	1.0946	4.8209	2.5764	3.7791	2.5764	3.7791	3.0625	3.3722		5.1592	1.7672	1.7672	5.3859	5.3859
H14	2.8025	2.8025	3.3273	2.1600	4.8209	1.0946	3.7791	2.5764	3.7791	2.5764	3.3722	3.0625	5.1592		5.3859	5.3859	1.7672	1.7672
H15	3.5425	2.9450	2.1745	4.0647	1.0952	5.3622	3.7505	4.3029	2.8138	3.5167	2.5094	4.4684	1.7672	5.3859		1.7695	5.8748	6.1355
H16	2.9450	3.5425	2.1745	4.0647	1.0952	5.3622	2.8138	3.5167	3.7505	4.3029	2.5094	4.4684	1.7672	5.3859	1.7695		6.1355	5.8748
H17	3.5425	2.9450	4.0647	2.1745	5.3622	1.0952	4.3029	3.7505	3.5167	2.8138	4.4684	2.5094	5.3859	1.7672	5.8748	6.1355		1.7695
H18	2.9450	3.5425	4.0647	2.1745	5.3622	1.0952	3.5167	2.8138	4.3029	3.7505	4.4684	2.5094	5.3859	1.7672	6.1355	5.8748	1.7695

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	89.667	C1	C3	C5	115.708
C1	C3	H11	112.552	C1	C4	C2	89.667
C1	C4	C6	115.708	C1	C4	H12	112.552
C2	C3	C5	115.708	C2	C3	H11	112.552
C2	C4	C6	115.708	C2	C4	H12	112.552
C3	C1	C4	90.333	C3	C1	H7	113.841
C3	C1	H8	114.987	C3	C2	C4	90.333
C3	C2	H9	113.841	C3	C2	H10	114.987
C3	C5	H13	110.470	C3	C5	H15	111.597
C3	C5	H16	111.597	C4	C1	H7	114.987
C4	C1	H8	113.841	C4	C2	H9	114.987
C4	C2	H10	113.841	C4	C6	H14	110.470
C4	C6	H17	111.597	C4	C6	H18	111.597
C5	C3	H11	109.550	C6	C4	H12	109.550
H7	C1	H8	108.224	H9	C2	H10	108.224
H13	C5	H15	107.611	H13	C5	H16	107.611
H14	C6	H17	107.611	H14	C6	H18	107.611
H15	C5	H16	107.772	H17	C6	H18	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.956488
Energy at 298.15K	-234.970043
HF Energy	-234.169203
Nuclear repulsion energy	250.294972

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3003	52.14
2	A'	3180	2999	28.10
3	A'	3166	2985	35.92
4	A'	3121	2943	23.08
5	A'	3115	2938	16.51
6	A'	3102	2925	4.31
7	A'	3093	2917	22.18
8	A'	3090	2914	22.13
9	A'	1565	1476	10.01
10	A'	1560	1471	1.14
11	A'	1555	1467	2.73
12	A'	1467	1383	8.96
13	A'	1463	1380	0.81
14	A'	1429	1348	0.34
15	A'	1413	1333	8.62
16	A'	1316	1241	2.90
17	A'	1288	1215	0.59
18	A'	1238	1167	0.10
19	A'	1179	1112	0.31
20	A'	1085	1023	0.18
21	A'	993	936	1.33
22	A'	985	929	0.93
23	A'	892	841	1.08
24	A'	832	785	1.00
25	A'	659	622	2.18
26	A'	449	423	0.08
27	A'	338	319	0.16
28	A'	129	122	0.02
29	A"	3182	3000	25.07
30	A"	3180	2999	22.92
31	A"	3164	2983	11.43
32	A"	3100	2923	53.37
33	A"	1560	1471	3.55
34	A"	1558	1470	0.29
35	A"	1534	1446	3.34
36	A"	1336	1260	0.36
37	A"	1310	1235	0.00
38	A"	1265	1193	0.05
39	A"	1175	1108	0.38
40	A"	1166	1100	0.24
41	A"	1021	963	3.28
42	A"	940	887	0.00
43	A"	935	881	0.02
44	A"	837	789	0.41
45	A"	379	357	0.01
46	A"	265	250	0.18
47	A"	256	241	0.00
48	A"	241	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37643.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35497.9 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 MP2/6-31G*

A	B	C
0.25555	0.07801	0.07169

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.107	1.075
C2	0.285	0.107	-1.075
C3	-0.672	0.674	0.000
C4	0.883	-0.834	0.000
C5	-0.957	2.162	0.000
C6	0.285	-2.230	0.000
H7	1.005	0.860	1.414
H8	-0.167	-0.366	1.955
H9	1.005	0.860	-1.414
H10	-0.167	-0.366	-1.955
H11	-1.615	0.115	0.000
H12	1.977	-0.899	0.000
H13	-0.020	2.730	0.000
H14	-0.810	-2.187	0.000
H15	-1.530	2.455	-0.886
H16	-1.530	2.455	0.886
H17	0.599	-2.790	-0.887
H18	0.599	-2.790	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1505	1.5469	1.5486	2.6308	2.5723	1.0959	1.0957	2.6985	3.0995	2.1834	2.2427	2.8513	2.7597	3.5574	2.9738	3.5129	2.9200
C2	2.1505		1.5469	1.5486	2.6308	2.5723	2.6985	3.0995	1.0959	1.0957	2.1834	2.2427	2.8513	2.7597	2.9738	3.5574	2.9200	3.5129
C3	1.5469	1.5469		2.1654	1.5154	3.0571	2.2016	2.2706	2.2016	2.2706	1.0965	3.0802	2.1571	2.8639	2.1669	2.1669	3.7946	3.7946
C4	1.5486	1.5486	2.1654		3.5154	1.5189	2.2097	2.2673	2.2097	2.2673	2.6721	1.0958	3.6762	2.1670	4.1741	4.1741	2.1666	2.1666
C5	2.6308	2.6308	1.5154	3.5154		4.5640	2.7465	3.2915	2.7465	3.2915	2.1505	4.2395	1.0953	4.3514	1.0953	1.0953	5.2659	5.2659
C6	2.5723	2.5723	3.0571	1.5189	4.5640		3.4737	2.7384	3.4737	2.7384	3.0180	2.1526	4.9692	1.0955	5.1019	5.1019	1.0950	1.0950
H7	1.0959	2.6985	2.2016	2.2097	2.7465	3.4737		1.7803	2.8276	3.7713	3.0696	2.4569	2.5586	3.8181	3.7763	3.0412	4.3338	3.7103
H8	1.0957	3.0995	2.2706	2.2673	3.2915	2.7384	1.7803		3.7713	3.9090	2.4797	2.9494	3.6641	2.7477	4.2291	3.3102	3.8127	2.7574
H9	2.6985	1.0959	2.2016	2.2097	2.7465	3.4737	2.8276	3.7713		1.7803	3.0696	2.4569	2.5586	3.8181	3.0412	3.7763	3.7103	4.3338
H10	3.0995	1.0957	2.2706	2.2673	3.2915	2.7384	3.7713	3.9090	1.7803		2.4797	2.9494	3.6641	2.7477	3.3102	4.2291	2.7574	3.8127
H11	2.1834	2.1834	1.0965	2.6721	2.1505	3.0180	3.0696	2.4797	3.0696	2.4797		3.7323	3.0633	2.4386	2.5042	2.5042	3.7588	3.7588
H12	2.2427	2.2427	3.0802	1.0958	4.2395	2.1526	2.4569	2.9494	2.4569	2.9494	3.7323		4.1419	3.0697	4.9326	4.9326	2.5021	2.5021
H13	2.8513	2.8513	2.1571	3.6762	1.0953	4.9692	2.5586	3.6641	2.5586	3.6641	3.0633	4.1419		4.9799	1.7718	1.7718	5.6249	5.6249
H14	2.7597	2.7597	2.8639	2.1670	4.3514	1.0955	3.8181	2.7477	3.8181	2.7477	2.4386	3.0697	4.9799		4.7806	4.7806	1.7707	1.7707
H15	3.5574	2.9738	2.1669	4.1741	1.0953	5.1019	3.7763	4.2291	3.0412	3.3102	2.5042	4.9326	1.7718	4.7806		1.7723	5.6609	5.9321
H16	2.9738	3.5574	2.1669	4.1741	1.0953	5.1019	3.0412	3.3102	3.7763	4.2291	2.5042	4.9326	1.7718	4.7806	1.7723		5.9321	5.6609
H17	3.5129	2.9200	3.7946	2.1666	5.2659	1.0950	4.3338	3.8127	3.7103	2.7574	3.7588	2.5021	5.6249	1.7707	5.6609	5.9321		1.7738
H18	2.9200	3.5129	3.7946	2.1666	5.2659	1.0950	3.7103	2.7574	4.3338	3.8127	3.7588	2.5021	5.6249	1.7707	5.9321	5.6609	1.7738

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	88.072	C1	C3	C5	118.430
C1	C3	H11	110.212	C1	C4	C2	87.948
C1	C4	C6	113.975	C1	C4	H12	114.929
C2	C3	C5	118.430	C2	C3	H11	110.212
C2	C4	C6	113.975	C2	C4	H12	114.929
C3	C1	C4	88.777	C3	C1	H7	111.686
C3	C1	H8	117.437	C3	C2	C4	88.777
C3	C2	H9	111.686	C3	C2	H10	117.437
C3	C5	H13	110.402	C3	C5	H15	111.185
C3	C5	H16	111.185	C4	C1	H7	112.220
C4	C1	H8	117.020	C4	C2	H9	112.220
C4	C2	H10	117.020	C4	C6	H14	110.933
C4	C6	H17	110.928	C4	C6	H18	110.928
C5	C3	H11	109.806	C6	C4	H12	109.771
H7	C1	H8	108.646	H9	C2	H10	108.646
H13	C5	H15	107.963	H13	C5	H16	107.963
H14	C6	H17	107.871	H14	C6	H18	107.871
H15	C5	H16	108.013	H17	C6	H18	108.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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