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

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.118088
Energy at 298.15K	-235.131558
HF Energy	-234.184858
Nuclear repulsion energy	248.320951

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3144	3008	98.65
2	A'	3139	3003	21.25
3	A'	3134	2998	19.59
4	A'	3096	2962	21.62
5	A'	3082	2949	14.06
6	A'	3075	2942	7.51
7	A'	3055	2923	28.28
8	A'	3052	2920	26.38
9	A'	1505	1440	5.22
10	A'	1495	1431	1.31
11	A'	1494	1429	5.23
12	A'	1427	1365	2.17
13	A'	1425	1363	4.07
14	A'	1390	1330	1.24
15	A'	1378	1318	7.88
16	A'	1292	1236	1.29
17	A'	1258	1203	0.45
18	A'	1210	1158	0.14
19	A'	1160	1110	0.35
20	A'	1063	1017	0.40
21	A'	967	925	0.38
22	A'	963	921	0.71
23	A'	876	838	0.64
24	A'	817	782	0.66
25	A'	655	627	1.45
26	A'	434	415	0.04
27	A'	328	313	0.06
28	A'	116	111	0.01
29	A"	3141	3005	33.25
30	A"	3138	3003	24.91
31	A"	3134	2998	9.31
32	A"	3072	2939	62.17
33	A"	1498	1433	2.79
34	A"	1496	1431	0.31
35	A"	1473	1410	2.94
36	A"	1309	1252	0.64
37	A"	1282	1226	0.00
38	A"	1245	1191	0.06
39	A"	1149	1099	0.17
40	A"	1137	1088	0.06
41	A"	999	956	1.88
42	A"	923	883	0.00
43	A"	915	875	0.10
44	A"	813	777	0.11
45	A"	373	356	0.00
46	A"	263	252	0.05
47	A"	253	242	0.00
48	A"	236	226	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36937.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35338.5 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 CCD/cc-pVDZ

A	B	C
0.25326	0.07678	0.07034

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.089	1.088
C2	0.262	0.089	-1.088
C3	-0.667	0.710	0.000
C4	0.861	-0.858	0.000
C5	-0.880	2.222	0.000
C6	0.262	-2.267	0.000
H7	1.004	0.821	1.456
H8	-0.223	-0.390	1.958
H9	1.004	0.821	-1.456
H10	-0.223	-0.390	-1.958
H11	-1.648	0.199	0.000
H12	1.964	-0.925	0.000
H13	0.090	2.754	0.000
H14	-0.844	-2.230	0.000
H15	-1.446	2.545	-0.895
H16	-1.446	2.545	0.895
H17	0.582	-2.832	-0.896
H18	0.582	-2.832	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1754	1.5596	1.5616	2.6529	2.5947	1.1057	1.1055	2.7489	3.1210	2.2013	2.2605	2.8838	2.7901	3.5886	2.9975	3.5450	2.9446
C2	2.1754		1.5596	1.5616	2.6529	2.5947	2.7489	3.1210	1.1057	1.1055	2.2013	2.2605	2.8838	2.7901	2.9975	3.5886	2.9446	3.5450
C3	1.5596	1.5596		2.1897	1.5269	3.1185	2.2193	2.2893	2.2193	2.2893	1.1064	3.0984	2.1799	2.9453	2.1847	2.1847	3.8610	3.8610
C4	1.5616	1.5616	2.1897		3.5382	1.5309	2.2271	2.2865	2.2271	2.2865	2.7232	1.1052	3.6936	2.1889	4.2073	4.2073	2.1855	2.1855
C5	2.6529	2.6529	1.5269	3.5382		4.6318	2.7628	3.3299	2.7628	3.3299	2.1639	4.2426	1.1067	4.4520	1.1065	1.1065	5.3368	5.3368
C6	2.5947	2.5947	3.1185	1.5309	4.6318		3.4938	2.7552	3.4938	2.7552	3.1192	2.1672	5.0240	1.1070	5.1834	5.1834	1.1062	1.1062
H7	1.1057	2.7489	2.2193	2.2271	2.7628	3.4938		1.7960	2.9117	3.8246	3.0893	2.4684	2.5868	3.8532	3.8076	3.0475	4.3650	3.7200
H8	1.1055	3.1210	2.2893	2.2865	3.3299	2.7552	1.7960		3.8246	3.9159	2.4924	2.9841	3.7173	2.7577	4.2715	3.3524	3.8410	2.7820
H9	2.7489	1.1057	2.2193	2.2271	2.7628	3.4938	2.9117	3.8246		1.7960	3.0893	2.4684	2.5868	3.8532	3.0475	3.8076	3.7200	4.3650
H10	3.1210	1.1055	2.2893	2.2865	3.3299	2.7552	3.8246	3.9159	1.7960		2.4924	2.9841	3.7173	2.7577	3.3524	4.2715	2.7820	3.8410
H11	2.2013	2.2013	1.1064	2.7232	2.1639	3.1192	3.0893	2.4924	3.0893	2.4924		3.7838	3.0906	2.5585	2.5188	2.5188	3.8681	3.8681
H12	2.2605	2.2605	3.0984	1.1052	4.2426	2.1672	2.4684	2.9841	2.4684	2.9841	3.7838		4.1297	3.0968	4.9470	4.9470	2.5194	2.5194
H13	2.8838	2.8838	2.1799	3.6936	1.1067	5.0240	2.5868	3.7173	2.5868	3.7173	3.0906	4.1297		5.0710	1.7896	1.7896	5.6788	5.6788
H14	2.7901	2.7901	2.9453	2.1889	4.4520	1.1070	3.8532	2.7577	3.8532	2.7577	2.5585	3.0968	5.0710		4.8949	4.8949	1.7885	1.7885
H15	3.5886	2.9975	2.1847	4.2073	1.1065	5.1834	3.8076	4.2715	3.0475	3.3524	2.5188	4.9470	1.7896	4.8949		1.7894	5.7463	6.0187
H16	2.9975	3.5886	2.1847	4.2073	1.1065	5.1834	3.0475	3.3524	3.8076	4.2715	2.5188	4.9470	1.7896	4.8949	1.7894		6.0187	5.7463
H17	3.5450	2.9446	3.8610	2.1855	5.3368	1.1062	4.3650	3.8410	3.7200	2.7820	3.8681	2.5194	5.6788	1.7885	5.7463	6.0187		1.7911
H18	2.9446	3.5450	3.8610	2.1855	5.3368	1.1062	3.7200	2.7820	4.3650	3.8410	3.8681	2.5194	5.6788	1.7885	6.0187	5.7463	1.7911

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.438		C1	C3	C5	118.524
C1	C3	H11	110.152		C1	C4	C2	88.296
C1	C4	C6	114.070		C1	C4	H12	114.835
C2	C3	C5	118.524		C2	C3	H11	110.152
C2	C4	C6	114.070		C2	C4	H12	114.835
C3	C1	C4	89.101		C3	C1	H7	111.615
C3	C1	H8	117.388		C3	C2	C4	89.101
C3	C2	H9	111.615		C3	C2	H10	117.388
C3	C5	H13	110.720		C3	C5	H15	111.117
C3	C5	H16	111.117		C4	C1	H7	112.093
C4	C1	H8	116.995		C4	C2	H9	112.093
C4	C2	H10	116.995		C4	C6	H14	111.135
C4	C6	H17	110.911		C4	C6	H18	110.911
C5	C3	H11	109.486		C6	C4	H12	109.534
H7	C1	H8	108.626		H9	C2	H10	108.626
H13	C5	H15	107.916		H13	C5	H16	107.916
H14	C6	H17	107.819		H14	C6	H18	107.819
H15	C5	H16	107.917		H17	C6	H18	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability