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

Vibrational Frequencies calculated at MP2/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.335366
Energy at 298.15K	-40.348749
HF Energy	-39.791529
Nuclear repulsion energy	137.403398

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/CEP-121G

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'	3066	2992	146.60
2	A'	3053	2980	47.08
3	A'	3047	2974	29.46
4	A'	3012	2939	29.00
5	A'	2998	2926	15.19
6	A'	2980	2908	9.70
7	A'	2950	2879	37.27
8	A'	2947	2876	43.86
9	A'	1528	1491	12.61
10	A'	1524	1487	1.30
11	A'	1515	1478	1.14
12	A'	1443	1408	10.89
13	A'	1441	1406	1.42
14	A'	1387	1354	1.69
15	A'	1379	1346	8.22
16	A'	1300	1269	3.40
17	A'	1254	1224	0.43
18	A'	1219	1190	0.20
19	A'	1139	1112	0.43
20	A'	1052	1027	0.57
21	A'	967	944	1.47
22	A'	958	935	0.02
23	A'	851	831	0.68
24	A'	791	772	1.63
25	A'	641	625	1.46
26	A'	433	422	0.11
27	A'	318	311	0.09
28	A'	125	122	0.04
29	A"	3058	2984	54.64
30	A"	3053	2980	24.85
31	A"	3052	2979	28.82
32	A"	2977	2906	92.20
33	A"	1518	1481	3.64
34	A"	1517	1480	0.16
35	A"	1499	1463	5.71
36	A"	1310	1278	0.62
37	A"	1287	1257	0.06
38	A"	1250	1220	0.38
39	A"	1138	1111	0.01
40	A"	1135	1108	0.82
41	A"	988	964	2.68
42	A"	896	874	0.01
43	A"	884	863	1.22
44	A"	818	798	0.01
45	A"	364	355	0.00
46	A"	252	246	0.12
47	A"	229	223	0.02
48	A"	216	211	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36377.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35504.5 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 MP2/CEP-121G

A	B	C
0.24512	0.07456	0.06834

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.108	1.105
C2	0.294	0.108	-1.105
C3	-0.691	0.690	0.000
C4	0.918	-0.852	0.000
C5	-0.996	2.210	0.000
C6	0.294	-2.278	0.000
H7	1.018	0.878	1.429
H8	-0.155	-0.371	1.994
H9	1.018	0.878	-1.429
H10	-0.155	-0.371	-1.994
H11	-1.634	0.113	0.000
H12	2.020	-0.922	0.000
H13	-0.050	2.784	0.000
H14	-0.810	-2.216	0.000
H15	-1.574	2.500	-0.896
H16	-1.574	2.500	0.896
H17	0.606	-2.844	-0.896
H18	0.606	-2.844	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		2.2105	1.5907	1.5911	2.7026	2.6290	1.1056	1.1045	2.7460	3.1675	2.2223	2.2940	2.9159	2.7998	3.6357	3.0429	3.5798	2.9756
C2	2.2105		1.5907	1.5911	2.7026	2.6290	2.7460	3.1675	1.1056	1.1045	2.2223	2.2940	2.9159	2.7998	3.0429	3.6357	2.9756	3.5798
C3	1.5907	1.5907		2.2283	1.5502	3.1269	2.2356	2.3210	2.2356	2.3210	1.1057	3.1541	2.1895	2.9084	2.2045	2.2045	3.8697	3.8697
C4	1.5911	1.5911	2.2283		3.6106	1.5566	2.2456	2.3146	2.2456	2.3146	2.7286	1.1045	3.7624	2.2016	4.2721	4.2721	2.2068	2.2068
C5	2.7026	2.7026	1.5502	3.6106		4.6693	2.8059	3.3678	2.8059	3.3678	2.1916	4.3480	1.1058	4.4298	1.1051	1.1051	5.3769	5.3769
C6	2.6290	2.6290	3.1269	1.5566	4.6693		3.5388	2.7949	3.5388	2.7949	3.0716	2.1952	5.0733	1.1056	5.2079	5.2079	1.1048	1.1048
H7	1.1056	2.7460	2.2356	2.2456	2.8059	3.5388		1.8039	2.8582	3.8276	3.1082	2.5070	2.6112	3.8671	3.8418	3.1048	4.4076	3.7823
H8	1.1045	3.1675	2.3210	2.3146	3.3678	2.7949	1.8039		3.8276	3.9872	2.5291	3.0018	3.7334	2.7941	4.3134	3.3859	3.8787	2.8109
H9	2.7460	1.1056	2.2356	2.2456	2.8059	3.5388	2.8582	3.8276		1.8039	3.1082	2.5070	2.6112	3.8671	3.1048	3.8418	3.7823	4.4076
H10	3.1675	1.1045	2.3210	2.3146	3.3678	2.7949	3.8276	3.9872	1.8039		2.5291	3.0018	3.7334	2.7941	3.3859	4.3134	2.8109	3.8787
H11	2.2223	2.2223	1.1057	2.7286	2.1916	3.0716	3.1082	2.5291	3.1082	2.5291		3.7983	3.1048	2.4709	2.5500	2.5500	3.8167	3.8167
H12	2.2940	2.2940	3.1541	1.1045	4.3480	2.1952	2.5070	3.0018	2.5070	3.0018	3.7983		4.2452	3.1121	5.0435	5.0435	2.5492	2.5492
H13	2.9159	2.9159	2.1895	3.7624	1.1058	5.0733	2.6112	3.7334	2.6112	3.7334	3.1048	4.2452		5.0572	1.7903	1.7903	5.7366	5.7366
H14	2.7998	2.7998	2.9084	2.2016	4.4298	1.1056	3.8671	2.7941	3.8671	2.7941	2.4709	3.1121	5.0572		4.8610	4.8610	1.7893	1.7893
H15	3.6357	3.0429	2.2045	4.2721	1.1051	5.2079	3.8418	4.3134	3.1048	3.3859	2.5500	5.0435	1.7903	4.8610		1.7911	5.7721	6.0437
H16	3.0429	3.6357	2.2045	4.2721	1.1051	5.2079	3.1048	3.3859	3.8418	4.3134	2.5500	5.0435	1.7903	4.8610	1.7911		6.0437	5.7721
H17	3.5798	2.9756	3.8697	2.2068	5.3769	1.1048	4.4076	3.8787	3.7823	2.8109	3.8167	2.5492	5.7366	1.7893	5.7721	6.0437		1.7916
H18	2.9756	3.5798	3.8697	2.2068	5.3769	1.1048	3.7823	2.8109	4.4076	3.8787	3.8167	2.5492	5.7366	1.7893	6.0437	5.7721	1.7916

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.027		C1	C3	C5	118.735
C1	C3	H11	109.706		C1	C4	C2	87.997
C1	C4	C6	113.269		C1	C4	H12	115.460
C2	C3	C5	118.735		C2	C3	H11	109.706
C2	C4	C6	113.269		C2	C4	H12	115.460
C3	C1	C4	88.909		C3	C1	H7	110.738
C3	C1	H8	117.768		C3	C2	C4	88.909
C3	C2	H9	110.738		C3	C2	H10	117.768
C3	C5	H13	109.922		C3	C5	H15	111.137
C3	C5	H16	111.137		C4	C1	H7	111.490
C4	C1	H8	117.189		C4	C2	H9	111.490
C4	C2	H10	117.189		C4	C6	H14	110.437
C4	C6	H17	110.884		C4	C6	H18	110.884
C5	C3	H11	110.090		C6	C4	H12	109.994
H7	C1	H8	109.421		H9	C2	H10	109.421
H13	C5	H15	108.139		H13	C5	H16	108.139
H14	C6	H17	108.092		H14	C6	H18	108.092
H15	C5	H16	108.261		H17	C6	H18	108.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability