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

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.755217
Energy at 298.15K	-231.768380
HF Energy	-231.433356
Nuclear repulsion energy	244.967588

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/STO-3G

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'	3550	3156	4.64
2	A'	3549	3155	3.41
3	A'	3534	3141	5.53
4	A'	3445	3062	3.81
5	A'	3444	3061	5.92
6	A'	3406	3028	0.15
7	A'	3368	2993	4.15
8	A'	3367	2993	3.50
9	A'	1735	1542	0.96
10	A'	1734	1541	1.36
11	A'	1707	1518	0.02
12	A'	1620	1440	0.25
13	A'	1619	1439	1.26
14	A'	1551	1379	6.90
15	A'	1539	1368	3.78
16	A'	1447	1287	13.78
17	A'	1385	1231	0.19
18	A'	1329	1181	1.35
19	A'	1249	1110	0.40
20	A'	1171	1041	2.40
21	A'	1073	954	0.26
22	A'	1028	914	0.88
23	A'	967	859	0.46
24	A'	884	786	0.33
25	A'	729	648	0.96
26	A'	457	406	0.25
27	A'	338	301	0.06
28	A'	63	56	0.00
29	A"	3546	3152	2.70
30	A"	3546	3152	3.06
31	A"	3533	3140	0.45
32	A"	3405	3027	6.04
33	A"	1737	1544	0.66
34	A"	1736	1543	0.04
35	A"	1694	1506	0.54
36	A"	1472	1308	5.74
37	A"	1429	1270	0.25
38	A"	1403	1247	0.27
39	A"	1287	1144	0.95
40	A"	1265	1124	0.12
41	A"	1119	995	1.41
42	A"	1046	930	0.01
43	A"	1025	911	0.68
44	A"	897	798	0.29
45	A"	405	360	0.01
46	A"	272	241	0.08
47	A"	235	209	0.00
48	A"	219	194	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41277.7 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36691.7 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=FULL/STO-3G

A	B	C
0.25906	0.07368	0.06642

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	0.045	1.109
C2	0.183	0.045	-1.109
C3	-0.651	0.800	0.000
C4	0.778	-0.910	0.000
C5	-0.607	2.354	0.000
C6	0.183	-2.349	0.000
H7	0.953	0.689	1.571
H8	-0.404	-0.445	1.907
H9	0.953	0.689	-1.571
H10	-0.404	-0.445	-1.907
H11	-1.705	0.458	0.000
H12	1.885	-0.968	0.000
H13	0.436	2.715	0.000
H14	-0.920	-2.316	0.000
H15	-1.112	2.759	-0.894
H16	-1.112	2.759	0.894
H17	0.511	-2.906	-0.894
H18	0.511	-2.906	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2179	1.5795	1.5803	2.6803	2.6382	1.1052	1.1053	2.8621	3.1116	2.2280	2.2699	2.9019	2.8319	3.6130	3.0146	3.5823	2.9774
C2	2.2179		1.5795	1.5803	2.6803	2.6382	2.8621	3.1116	1.1052	1.1053	2.2280	2.2699	2.9019	2.8319	3.0146	3.6130	2.9774	3.5823
C3	1.5795	1.5795		2.2289	1.5549	3.2570	2.2480	2.2911	2.2480	2.2911	1.1077	3.0912	2.2023	3.1269	2.2024	2.2024	3.9857	3.9857
C4	1.5803	1.5803	2.2289		3.5461	1.5568	2.2490	2.2915	2.2490	2.2915	2.8355	1.1078	3.6412	2.2047	4.2234	4.2234	2.2035	2.2035
C5	2.6803	2.6803	1.5549	3.5461		4.7685	2.7698	3.3934	2.7698	3.3934	2.1910	4.1524	1.1036	4.6802	1.1041	1.1041	5.4517	5.4517
C6	2.6382	2.6382	3.2570	1.5568	4.7685		3.5059	2.7576	3.5059	2.7576	3.3826	2.1917	5.0698	1.1035	5.3445	5.3445	1.1041	1.1041
H7	1.1052	2.8621	2.2480	2.2490	2.7698	3.5059		1.7998	3.1426	3.9022	3.0960	2.4666	2.6150	3.8738	3.8243	3.0009	4.3822	3.6853
H8	1.1053	3.1116	2.2911	2.2915	3.3934	2.7576	1.7998		3.9022	3.8146	2.4794	3.0244	3.7854	2.7208	4.3148	3.4344	3.8397	2.8141
H9	2.8621	1.1052	2.2480	2.2490	2.7698	3.5059	3.1426	3.9022		1.7998	3.0960	2.4666	2.6150	3.8738	3.0009	3.8243	3.6853	4.3822
H10	3.1116	1.1053	2.2911	2.2915	3.3934	2.7576	3.9022	3.8146	1.7998		2.4794	3.0244	3.7854	2.7208	3.4344	4.3148	2.8141	3.8397
H11	2.2280	2.2280	1.1077	2.8355	2.1910	3.3826	3.0960	2.4794	3.0960	2.4794		3.8626	3.1108	2.8826	2.5385	2.5385	4.1269	4.1269
H12	2.2699	2.2699	3.0912	1.1078	4.1524	2.1917	2.4666	3.0244	2.4666	3.0244	3.8626		3.9572	3.1121	4.8652	4.8652	2.5385	2.5385
H13	2.9019	2.9019	2.2023	3.6412	1.1036	5.0698	2.6150	3.7854	2.6150	3.7854	3.1108	3.9572		5.2101	1.7887	1.7887	5.6923	5.6923
H14	2.8319	2.8319	3.1269	2.2047	4.6802	1.1035	3.8738	2.7208	3.8738	2.7208	2.8826	3.1121	5.2101		5.1563	5.1563	1.7884	1.7884
H15	3.6130	3.0146	2.2024	4.2234	1.1041	5.3445	3.8243	4.3148	3.0009	3.4344	2.5385	4.8652	1.7887	5.1563		1.7884	5.8932	6.1587
H16	3.0146	3.6130	2.2024	4.2234	1.1041	5.3445	3.0009	3.4344	3.8243	4.3148	2.5385	4.8652	1.7887	5.1563	1.7884		6.1587	5.8932
H17	3.5823	2.9774	3.9857	2.2035	5.4517	1.1041	4.3822	3.8397	3.6853	2.8141	4.1269	2.5385	5.6923	1.7884	5.8932	6.1587		1.7890
H18	2.9774	3.5823	3.9857	2.2035	5.4517	1.1041	3.6853	2.8141	4.3822	3.8397	4.1269	2.5385	5.6923	1.7884	6.1587	5.8932	1.7890

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.191		C1	C3	C5	117.543
C1	C3	H11	110.793		C1	C4	C2	89.132
C1	C4	C6	114.480		C1	C4	H12	114.065
C2	C3	C5	117.543		C2	C3	H11	110.793
C2	C4	C6	114.480		C2	C4	H12	114.065
C3	C1	C4	89.723		C3	C1	H7	112.526
C3	C1	H8	116.038		C3	C2	C4	89.723
C3	C2	H9	112.526		C3	C2	H10	116.038
C3	C5	H13	110.720		C3	C5	H15	110.695
C3	C5	H16	110.695		C4	C1	H7	112.545
C4	C1	H8	116.010		C4	C2	H9	112.545
C4	C2	H10	116.010		C4	C6	H14	110.779
C4	C6	H17	110.655		C4	C6	H18	110.655
C5	C3	H11	109.602		C6	C4	H12	109.520
H7	C1	H8	109.026		H9	C2	H10	109.026
H13	C5	H15	108.231		H13	C5	H16	108.231
H14	C6	H17	108.214		H14	C6	H18	108.214
H15	C5	H16	108.171		H17	C6	H18	108.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability