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

Vibrational Frequencies calculated at MP2/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.423376
Energy at 298.15K	-233.436905
HF Energy	-232.873575
Nuclear repulsion energy	247.536382

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 MP2/3-21G*

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'	3169	3015	57.88
2	A'	3150	2997	41.25
3	A'	3142	2989	18.70
4	A'	3125	2973	11.59
5	A'	3112	2961	4.85
6	A'	3097	2946	4.49
7	A'	3072	2922	19.62
8	A'	3069	2919	20.65
9	A'	1600	1522	12.27
10	A'	1598	1521	0.73
11	A'	1578	1502	1.03
12	A'	1490	1417	9.51
13	A'	1487	1415	0.65
14	A'	1421	1352	0.11
15	A'	1405	1337	5.74
16	A'	1319	1255	5.82
17	A'	1283	1221	1.32
18	A'	1232	1172	0.50
19	A'	1127	1072	0.16
20	A'	1064	1012	0.82
21	A'	1008	959	3.06
22	A'	978	930	0.48
23	A'	863	821	1.39
24	A'	795	756	1.39
25	A'	655	623	1.84
26	A'	442	420	0.16
27	A'	333	316	0.16
28	A'	126	120	0.02
29	A"	3163	3009	13.97
30	A"	3141	2988	40.90
31	A"	3141	2988	3.97
32	A"	3094	2944	39.85
33	A"	1598	1520	1.94
34	A"	1597	1520	1.94
35	A"	1561	1485	3.44
36	A"	1334	1269	0.16
37	A"	1320	1256	0.00
38	A"	1267	1205	0.12
39	A"	1182	1124	0.95
40	A"	1170	1113	0.16
41	A"	1045	994	5.05
42	A"	890	846	0.21
43	A"	879	837	0.04
44	A"	826	786	0.24
45	A"	384	365	0.01
46	A"	273	260	0.36
47	A"	254	241	0.00
48	A"	239	227	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37549.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35721.0 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 MP2/3-21G*

A	B	C
0.24747	0.07664	0.07024

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.090	1.102
C2	0.265	0.090	-1.102
C3	-0.679	0.709	0.000
C4	0.880	-0.861	0.000
C5	-0.894	2.225	0.000
C6	0.265	-2.268	0.000
H7	0.997	0.825	1.458
H8	-0.212	-0.391	1.963
H9	0.997	0.825	-1.458
H10	-0.212	-0.391	-1.963
H11	-1.645	0.190	0.000
H12	1.973	-0.926	0.000
H13	0.074	2.742	0.000
H14	-0.831	-2.209	0.000
H15	-1.454	2.542	-0.890
H16	-1.454	2.542	0.890
H17	0.578	-2.828	-0.890
H18	0.578	-2.828	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2030	1.5773	1.5791	2.6681	2.6024	1.0970	1.0953	2.7614	3.1380	2.2075	2.2720	2.8786	2.7747	3.5962	3.0023	3.5465	2.9420
C2	2.2030		1.5773	1.5791	2.6681	2.6024	2.7614	3.1380	1.0970	1.0953	2.2075	2.2720	2.8786	2.7747	3.0023	3.5962	2.9420	3.5465
C3	1.5773	1.5773		2.2116	1.5320	3.1228	2.2239	2.2972	2.2239	2.2972	1.0968	3.1153	2.1687	2.9216	2.1802	2.1802	3.8576	3.8576
C4	1.5791	1.5791	2.2116		3.5594	1.5360	2.2317	2.2945	2.2317	2.2945	2.7347	1.0953	3.6917	2.1783	4.2205	4.2205	2.1805	2.1805
C5	2.6681	2.6681	1.5320	3.5594		4.6407	2.7676	3.3406	2.7676	3.3406	2.1698	4.2606	1.0976	4.4350	1.0975	1.0975	5.3383	5.3383
C6	2.6024	2.6024	3.1228	1.5360	4.6407		3.4972	2.7577	3.4972	2.7577	3.1130	2.1722	5.0141	1.0977	5.1849	5.1849	1.0973	1.0973
H7	1.0970	2.7614	2.2239	2.2317	2.7676	3.4972		1.7874	2.9152	3.8259	3.0836	2.4790	2.5787	3.8306	3.8026	3.0452	4.3630	3.7209
H8	1.0953	3.1380	2.2972	2.2945	3.3406	2.7577	1.7874		3.8259	3.9251	2.4984	2.9856	3.7078	2.7462	4.2749	3.3604	3.8347	2.7778
H9	2.7614	1.0970	2.2239	2.2317	2.7676	3.4972	2.9152	3.8259		1.7874	3.0836	2.4790	2.5787	3.8306	3.0452	3.8026	3.7209	4.3630
H10	3.1380	1.0953	2.2972	2.2945	3.3406	2.7577	3.8259	3.9251	1.7874		2.4984	2.9856	3.7078	2.7462	3.3604	4.2749	2.7778	3.8347
H11	2.2075	2.2075	1.0968	2.7347	2.1698	3.1130	3.0836	2.4984	3.0836	2.4984		3.7865	3.0776	2.5333	2.5222	2.5222	3.8528	3.8528
H12	2.2720	2.2720	3.1153	1.0953	4.2606	2.1722	2.4790	2.9856	2.4790	2.9856	3.7865		4.1307	3.0837	4.9559	4.9559	2.5210	2.5210
H13	2.8786	2.8786	2.1687	3.6917	1.0976	5.0141	2.5787	3.7078	2.5787	3.7078	3.0776	4.1307		5.0334	1.7792	1.7792	5.6635	5.6635
H14	2.7747	2.7747	2.9216	2.1783	4.4350	1.0977	3.8306	2.7462	3.8306	2.7462	2.5333	3.0837	5.0334		4.8737	4.8737	1.7781	1.7781
H15	3.5962	3.0023	2.1802	4.2205	1.0975	5.1849	3.8026	4.2749	3.0452	3.3604	2.5222	4.9559	1.7792	4.8737		1.7791	5.7416	6.0112
H16	3.0023	3.5962	2.1802	4.2205	1.0975	5.1849	3.0452	3.3604	3.8026	4.2749	2.5222	4.9559	1.7792	4.8737	1.7791		6.0112	5.7416
H17	3.5465	2.9420	3.8576	2.1805	5.3383	1.0973	4.3630	3.8347	3.7209	2.7778	3.8528	2.5210	5.6635	1.7781	5.7416	6.0112		1.7805
H18	2.9420	3.5465	3.8576	2.1805	5.3383	1.0973	3.7209	2.7778	4.3630	3.8347	3.8528	2.5210	5.6635	1.7781	6.0112	5.7416	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.592		C1	C3	C5	118.204
C1	C3	H11	109.984		C1	C4	C2	88.459
C1	C4	C6	113.308		C1	C4	H12	115.117
C2	C3	C5	118.204		C2	C3	H11	109.984
C2	C4	C6	113.308		C2	C4	H12	115.117
C3	C1	C4	88.964		C3	C1	H7	111.260
C3	C1	H8	117.394		C3	C2	C4	88.964
C3	C2	H9	111.260		C3	C2	H10	117.394
C3	C5	H13	110.019		C3	C5	H15	110.933
C3	C5	H16	110.933		C4	C1	H7	111.747
C4	C1	H8	117.015		C4	C2	H9	111.747
C4	C2	H10	117.015		C4	C6	H14	110.503
C4	C6	H17	110.696		C4	C6	H18	110.696
C5	C3	H11	110.155		C6	C4	H12	110.156
H7	C1	H8	109.237		H9	C2	H10	109.237
H13	C5	H15	108.289		H13	C5	H16	108.289
H14	C6	H17	108.206		H14	C6	H18	108.206
H15	C5	H16	108.290		H17	C6	H18	108.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability