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

Vibrational Frequencies calculated at MP2=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-234.628759
Energy at 298.15K	-234.642284
HF Energy	-234.069014
Nuclear repulsion energy	247.156904

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=FULL/6-31G

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'	3137	2980	104.00
2	A'	3129	2973	29.60
3	A'	3124	2968	19.87
4	A'	3087	2933	25.77
5	A'	3069	2916	15.84
6	A'	3062	2909	4.84
7	A'	3046	2894	26.19
8	A'	3043	2891	28.89
9	A'	1574	1495	11.35
10	A'	1570	1492	0.58
11	A'	1563	1485	1.45
12	A'	1480	1406	8.02
13	A'	1478	1404	0.39
14	A'	1426	1355	0.17
15	A'	1414	1344	7.22
16	A'	1321	1255	4.01
17	A'	1284	1220	0.31
18	A'	1242	1180	0.17
19	A'	1163	1105	0.29
20	A'	1080	1026	0.47
21	A'	1000	950	1.93
22	A'	984	935	0.29
23	A'	875	831	1.02
24	A'	808	767	1.15
25	A'	657	624	1.82
26	A'	447	425	0.09
27	A'	337	320	0.13
28	A'	123	117	0.03
29	A"	3132	2976	41.68
30	A"	3129	2973	30.68
31	A"	3127	2971	8.53
32	A"	3061	2908	54.80
33	A"	1568	1490	3.49
34	A"	1568	1490	0.06
35	A"	1548	1470	3.57
36	A"	1339	1272	0.60
37	A"	1325	1259	0.05
38	A"	1272	1209	0.17
39	A"	1175	1116	1.07
40	A"	1170	1111	0.00
41	A"	1028	977	3.30
42	A"	906	861	0.01
43	A"	905	860	0.42
44	A"	840	798	0.09
45	A"	380	361	0.00
46	A"	264	251	0.21
47	A"	246	233	0.01
48	A"	233	222	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37367.9 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 35503.2 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=FULL/6-31G

A	B	C
0.25059	0.07580	0.06941

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.105	1.094
C2	0.287	0.105	-1.094
C3	-0.680	0.692	0.000
C4	0.898	-0.850	0.000
C5	-0.970	2.197	0.000
C6	0.287	-2.263	0.000
H7	1.015	0.862	1.421
H8	-0.162	-0.364	1.980
H9	1.015	0.862	-1.421
H10	-0.162	-0.364	-1.980
H11	-1.625	0.128	0.000
H12	1.995	-0.922	0.000
H13	-0.026	2.764	0.000
H14	-0.813	-2.212	0.000
H15	-1.545	2.491	-0.891
H16	-1.545	2.491	0.891
H17	0.601	-2.826	-0.891
H18	0.601	-2.826	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1870	1.5732	1.5751	2.6745	2.6077	1.1008	1.0989	2.7251	3.1417	2.2026	2.2735	2.8928	2.7876	3.6037	3.0150	3.5531	2.9539
C2	2.1870		1.5732	1.5751	2.6745	2.6077	2.7251	3.1417	1.1008	1.0989	2.2026	2.2735	2.8928	2.7876	3.0150	3.6037	2.9539	3.5531
C3	1.5732	1.5732		2.2064	1.5324	3.1091	2.2180	2.3035	2.2180	2.3035	1.1010	3.1242	2.1725	2.9074	2.1856	2.1856	3.8484	3.8484
C4	1.5751	1.5751	2.2064		3.5740	1.5394	2.2281	2.2983	2.2281	2.2983	2.7064	1.0993	3.7307	2.1868	4.2336	4.2336	2.1878	2.1878
C5	2.6745	2.6745	1.5324	3.5740		4.6335	2.7820	3.3367	2.7820	3.3367	2.1699	4.3035	1.1009	4.4118	1.1003	1.1003	5.3375	5.3375
C6	2.6077	2.6077	3.1091	1.5394	4.6335		3.5093	2.7801	3.5093	2.7801	3.0616	2.1715	5.0369	1.1005	5.1716	5.1716	1.1000	1.1000
H7	1.1008	2.7251	2.2180	2.2281	2.7820	3.5093		1.7895	2.8416	3.8023	3.0867	2.4827	2.5925	3.8484	3.8143	3.0799	4.3726	3.7488
H8	1.0989	3.1417	2.3035	2.2983	3.3367	2.7801	1.7895		3.8023	3.9609	2.5111	2.9811	3.7050	2.7858	4.2787	3.3541	3.8587	2.7978
H9	2.7251	1.1008	2.2180	2.2281	2.7820	3.5093	2.8416	3.8023		1.7895	3.0867	2.4827	2.5925	3.8484	3.0799	3.8143	3.7488	4.3726
H10	3.1417	1.0989	2.3035	2.2983	3.3367	2.7801	3.8023	3.9609	1.7895		2.5111	2.9811	3.7050	2.7858	3.3541	4.2787	2.7978	3.8587
H11	2.2026	2.2026	1.1010	2.7064	2.1699	3.0616	3.0867	2.5111	3.0867	2.5111		3.7696	3.0829	2.4774	2.5262	2.5262	3.8047	3.8047
H12	2.2735	2.2735	3.1242	1.0993	4.3035	2.1715	2.4827	2.9811	2.4827	2.9811	3.7696		4.2044	3.0898	4.9974	4.9974	2.5223	2.5223
H13	2.8928	2.8928	2.1725	3.7307	1.1009	5.0369	2.5925	3.7050	2.5925	3.7050	3.0829	4.2044		5.0381	1.7816	1.7816	5.6953	5.6953
H14	2.7876	2.7876	2.9074	2.1868	4.4118	1.1005	3.8484	2.7858	3.8484	2.7858	2.4774	3.0898	5.0381		4.8422	4.8422	1.7801	1.7801
H15	3.6037	3.0150	2.1856	4.2336	1.1003	5.1716	3.8143	4.2787	3.0799	3.3541	2.5262	4.9974	1.7816	4.8422		1.7817	5.7332	6.0038
H16	3.0150	3.6037	2.1856	4.2336	1.1003	5.1716	3.0799	3.3541	3.8143	4.2787	2.5262	4.9974	1.7816	4.8422	1.7817		6.0038	5.7332
H17	3.5531	2.9539	3.8484	2.1878	5.3375	1.1000	4.3726	3.8587	3.7488	2.7978	3.8047	2.5223	5.6953	1.7801	5.7332	6.0038		1.7828
H18	2.9539	3.5531	3.8484	2.1878	5.3375	1.1000	3.7488	2.7978	4.3726	3.8587	3.8047	2.5223	5.6953	1.7801	6.0038	5.7332	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.067		C1	C3	C5	118.895
C1	C3	H11	109.641		C1	C4	C2	87.938
C1	C4	C6	113.702		C1	C4	H12	115.291
C2	C3	C5	118.895		C2	C3	H11	109.641
C2	C4	C6	113.702		C2	C4	H12	115.291
C3	C1	C4	88.987		C3	C1	H7	110.846
C3	C1	H8	118.005		C3	C2	C4	88.987
C3	C2	H9	110.846		C3	C2	H10	118.005
C3	C5	H13	110.101		C3	C5	H15	111.177
C3	C5	H16	111.177		C4	C1	H7	111.513
C4	C1	H8	117.419		C4	C2	H9	111.513
C4	C2	H10	117.419		C4	C6	H14	110.758
C4	C6	H17	110.870		C4	C6	H18	110.870
C5	C3	H11	109.897		C6	C4	H12	109.634
H7	C1	H8	108.885		H9	C2	H10	108.885
H13	C5	H15	108.073		H13	C5	H16	108.073
H14	C6	H17	107.983		H14	C6	H18	107.983
H15	C5	H16	108.124		H17	C6	H18	108.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability