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

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.180082
Energy at 298.15K	-235.193568
HF Energy	-234.198893
Nuclear repulsion energy	250.615587

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(2df,p)

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'	3189	3012	46.99
2	A'	3185	3009	20.79
3	A'	3178	3001	18.94
4	A'	3131	2957	18.59
5	A'	3127	2953	14.24
6	A'	3109	2937	3.22
7	A'	3094	2922	17.75
8	A'	3090	2919	19.95
9	A'	1529	1444	9.46
10	A'	1524	1439	2.36
11	A'	1517	1433	0.74
12	A'	1429	1349	8.45
13	A'	1425	1346	0.61
14	A'	1396	1318	0.16
15	A'	1376	1300	10.44
16	A'	1287	1216	2.46
17	A'	1268	1198	0.56
18	A'	1214	1146	0.27
19	A'	1164	1100	0.41
20	A'	1067	1008	0.38
21	A'	973	919	1.04
22	A'	968	915	1.16
23	A'	878	829	1.00
24	A'	823	777	0.90
25	A'	649	613	2.12
26	A'	433	409	0.08
27	A'	328	310	0.15
28	A'	129	122	0.01
29	A"	3185	3009	18.83
30	A"	3183	3006	15.32
31	A"	3176	3000	9.04
32	A"	3107	2935	45.84
33	A"	1526	1442	3.63
34	A"	1525	1440	0.14
35	A"	1492	1409	2.65
36	A"	1305	1232	0.52
37	A"	1284	1212	0.00
38	A"	1239	1170	0.09
39	A"	1154	1090	0.45
40	A"	1145	1081	0.06
41	A"	1003	947	3.28
42	A"	928	876	0.00
43	A"	919	868	0.00
44	A"	816	771	0.34
45	A"	369	348	0.01
46	A"	262	248	0.14
47	A"	254	240	0.01
48	A"	238	224	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37293.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 35223.6 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(2df,p)

A	B	C
0.25429	0.07842	0.07214

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.108	1.078
C2	0.286	0.108	-1.078
C3	-0.674	0.670	0.000
C4	0.888	-0.831	0.000
C5	-0.963	2.158	0.000
C6	0.286	-2.226	0.000
H7	1.001	0.864	1.413
H8	-0.161	-0.366	1.954
H9	1.001	0.864	-1.413
H10	-0.161	-0.366	-1.954
H11	-1.613	0.110	0.000
H12	1.978	-0.896	0.000
H13	-0.031	2.729	0.000
H14	-0.806	-2.182	0.000
H15	-1.536	2.449	-0.884
H16	-1.536	2.449	0.884
H17	0.599	-2.786	-0.885
H18	0.599	-2.786	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		2.1550	1.5488	1.5505	2.6313	2.5710	1.0929	1.0924	2.6988	3.1009	2.1836	2.2428	2.8520	2.7564	3.5562	2.9728	3.5105	2.9171
C2	2.1550		1.5488	1.5505	2.6313	2.5710	2.6988	3.1009	1.0929	1.0924	2.1836	2.2428	2.8520	2.7564	2.9728	3.5562	2.9171	3.5105
C3	1.5488	1.5488		2.1657	1.5160	3.0512	2.1998	2.2700	2.1998	2.2700	1.0932	3.0794	2.1576	2.8548	2.1654	2.1654	3.7874	3.7874
C4	1.5505	1.5505	2.1657		3.5153	1.5195	2.2092	2.2662	2.2092	2.2662	2.6717	1.0921	3.6770	2.1665	4.1726	4.1726	2.1654	2.1654
C5	2.6313	2.6313	1.5160	3.5153		4.5588	2.7437	3.2907	2.7437	3.2907	2.1487	4.2395	1.0928	4.3428	1.0928	1.0928	5.2596	5.2596
C6	2.5710	2.5710	3.0512	1.5195	4.5588		3.4720	2.7352	3.4720	2.7352	3.0110	2.1519	4.9660	1.0932	5.0950	5.0950	1.0925	1.0925
H7	1.0929	2.6988	2.1998	2.2092	2.7437	3.4720		1.7765	2.8256	3.7681	3.0655	2.4589	2.5579	3.8128	3.7714	3.0379	4.3314	3.7095
H8	1.0924	3.1009	2.2700	2.2662	3.2907	2.7352	1.7765		3.7681	3.9081	2.4801	2.9456	3.6626	2.7446	4.2265	3.3098	3.8073	2.7530
H9	2.6988	1.0929	2.1998	2.2092	2.7437	3.4720	2.8256	3.7681		1.7765	3.0655	2.4589	2.5579	3.8128	3.0379	3.7714	3.7095	4.3314
H10	3.1009	1.0924	2.2700	2.2662	3.2907	2.7352	3.7681	3.9081	1.7765		2.4801	2.9456	3.6626	2.7446	3.3098	4.2265	2.7530	3.8073
H11	2.1836	2.1836	1.0932	2.6717	2.1487	3.0110	3.0655	2.4801	3.0655	2.4801		3.7290	3.0599	2.4299	2.5013	2.5013	3.7498	3.7498
H12	2.2428	2.2428	3.0794	1.0921	4.2395	2.1519	2.4589	2.9456	2.4589	2.9456	3.7290		4.1449	3.0664	4.9310	4.9310	2.5014	2.5014
H13	2.8520	2.8520	2.1576	3.6770	1.0928	4.9660	2.5579	3.6626	2.5579	3.6626	3.0599	4.1449		4.9722	1.7675	1.7675	5.6214	5.6214
H14	2.7564	2.7564	2.8548	2.1665	4.3428	1.0932	3.8128	2.7446	3.8128	2.7446	2.4299	3.0664	4.9722		4.7705	4.7705	1.7665	1.7665
H15	3.5562	2.9728	2.1654	4.1726	1.0928	5.0950	3.7714	4.2265	3.0379	3.3098	2.5013	4.9310	1.7675	4.7705		1.7677	5.6532	5.9234
H16	2.9728	3.5562	2.1654	4.1726	1.0928	5.0950	3.0379	3.3098	3.7714	4.2265	2.5013	4.9310	1.7675	4.7705	1.7677		5.9234	5.6532
H17	3.5105	2.9171	3.7874	2.1654	5.2596	1.0925	4.3314	3.8073	3.7095	2.7530	3.7498	2.5014	5.6214	1.7665	5.6532	5.9234		1.7698
H18	2.9171	3.5105	3.7874	2.1654	5.2596	1.0925	3.7095	2.7530	4.3314	3.8073	3.7498	2.5014	5.6214	1.7665	5.9234	5.6532	1.7698

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.171		C1	C3	C5	118.310
C1	C3	H11	110.292		C1	C4	C2	88.046
C1	C4	C6	113.743		C1	C4	H12	115.039
C2	C3	C5	118.310		C2	C3	H11	110.292
C2	C4	C6	113.743		C2	C4	H12	115.039
C3	C1	C4	88.659		C3	C1	H7	111.598
C3	C1	H8	117.472		C3	C2	C4	88.659
C3	C2	H9	111.598		C3	C2	H10	117.472
C3	C5	H13	110.543		C3	C5	H15	111.169
C3	C5	H16	111.169		C4	C1	H7	112.226
C4	C1	H8	117.011		C4	C2	H9	112.226
C4	C2	H10	117.011		C4	C6	H14	110.983
C4	C6	H17	110.936		C4	C6	H18	110.936
C5	C3	H11	109.813		C6	C4	H12	109.891
H7	C1	H8	108.771		H9	C2	H10	108.771
H13	C5	H15	107.936		H13	C5	H16	107.936
H14	C6	H17	107.838		H14	C6	H18	107.838
H15	C5	H16	107.954		H17	C6	H18	108.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability