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

Vibrational Frequencies calculated at MP2/SDD

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

Geometric Data calculated at MP2/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-234.621352
Energy at 298.15K	-234.634726
HF Energy	-234.091019
Nuclear repulsion energy	245.131336

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/SDD

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'	3120	3012	134.53
2	A'	3106	2998	36.18
3	A'	3102	2995	32.34
4	A'	3071	2964	19.73
5	A'	3063	2956	14.60
6	A'	3039	2934	6.52
7	A'	3005	2901	34.23
8	A'	3002	2898	40.36
9	A'	1538	1485	12.67
10	A'	1535	1482	5.21
11	A'	1523	1470	0.88
12	A'	1450	1399	13.00
13	A'	1448	1398	3.29
14	A'	1402	1353	3.48
15	A'	1392	1344	3.99
16	A'	1308	1262	6.77
17	A'	1263	1219	0.60
18	A'	1231	1188	1.14
19	A'	1144	1104	0.40
20	A'	1062	1025	0.61
21	A'	982	948	2.34
22	A'	968	934	0.46
23	A'	860	830	0.74
24	A'	794	766	2.49
25	A'	648	625	1.59
26	A'	445	429	0.16
27	A'	330	318	0.19
28	A'	123	119	0.02
29	A"	3112	3004	31.01
30	A"	3106	2999	20.92
31	A"	3103	2996	36.58
32	A"	3037	2932	82.65
33	A"	1534	1481	4.53
34	A"	1533	1480	1.06
35	A"	1512	1459	7.35
36	A"	1321	1275	0.37
37	A"	1294	1249	0.03
38	A"	1256	1212	0.94
39	A"	1153	1113	2.76
40	A"	1147	1107	0.12
41	A"	1007	973	5.53
42	A"	901	870	1.13
43	A"	900	869	0.17
44	A"	841	812	0.00
45	A"	376	363	0.00
46	A"	257	248	0.27
47	A"	225	217	0.00
48	A"	214	207	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36890.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35610.0 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/SDD

A	B	C
0.24621	0.07466	0.06829

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.102	1.107
C2	0.284	0.102	-1.107
C3	-0.688	0.698	0.000
C4	0.907	-0.857	0.000
C5	-0.961	2.222	0.000
C6	0.284	-2.281	0.000
H7	1.015	0.862	1.443
H8	-0.178	-0.385	1.985
H9	1.015	0.862	-1.443
H10	-0.178	-0.385	-1.985
H11	-1.643	0.137	0.000
H12	2.011	-0.925	0.000
H13	-0.005	2.778	0.000
H14	-0.821	-2.220	0.000
H15	-1.536	2.523	-0.897
H16	-1.536	2.523	0.897
H17	0.597	-2.847	-0.897
H18	0.597	-2.847	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2130	1.5892	1.5909	2.6962	2.6272	1.1067	1.1061	2.7588	3.1641	2.2225	2.2939	2.9102	2.7993	3.6310	3.0357	3.5792	2.9731
C2	2.2130		1.5892	1.5909	2.6962	2.6272	2.7588	3.1641	1.1067	1.1061	2.2225	2.2939	2.9102	2.7993	3.0357	3.6310	2.9731	3.5792
C3	1.5892	1.5892		2.2274	1.5480	3.1336	2.2382	2.3184	2.2382	2.3184	1.1072	3.1500	2.1894	2.9209	2.2025	2.2025	3.8764	3.8764
C4	1.5909	1.5909	2.2274		3.6010	1.5542	2.2468	2.3112	2.2468	2.3112	2.7365	1.1065	3.7473	2.2004	4.2649	4.2649	2.2051	2.2051
C5	2.6962	2.6962	1.5480	3.6010		4.6717	2.7993	3.3690	2.7993	3.3690	2.1931	4.3290	1.1067	4.4438	1.1065	1.1065	5.3785	5.3785
C6	2.6272	2.6272	3.1336	1.5542	4.6717		3.5347	2.7840	3.5347	2.7840	3.0920	2.1952	5.0671	1.1066	5.2143	5.2143	1.1063	1.1063
H7	1.1067	2.7588	2.2382	2.2468	2.7993	3.5347		1.8092	2.8856	3.8382	3.1099	2.5040	2.6061	3.8666	3.8387	3.0920	4.4056	3.7725
H8	1.1061	3.1641	2.3184	2.3112	3.3690	2.7840	1.8092		3.8382	3.9709	2.5219	3.0045	3.7385	2.7788	4.3132	3.3884	3.8696	2.8015
H9	2.7588	1.1067	2.2382	2.2468	2.7993	3.5347	2.8856	3.8382		1.8092	3.1099	2.5040	2.6061	3.8666	3.0920	3.8387	3.7725	4.4056
H10	3.1641	1.1061	2.3184	2.3112	3.3690	2.7840	3.8382	3.9709	1.8092		2.5219	3.0045	3.7385	2.7788	3.3884	4.3132	2.8015	3.8696
H11	2.2225	2.2225	1.1072	2.7365	2.1931	3.0920	3.1099	2.5219	3.1099	2.5219		3.8053	3.1077	2.4964	2.5506	2.5506	3.8380	3.8380
H12	2.2939	2.2939	3.1500	1.1065	4.3290	2.1952	2.5040	3.0045	2.5040	3.0045	3.8053		4.2165	3.1135	5.0272	5.0272	2.5488	2.5488
H13	2.9102	2.9102	2.1894	3.7473	1.1067	5.0671	2.6061	3.7385	2.6061	3.7385	3.1077	4.2165		5.0640	1.7926	1.7926	5.7280	5.7280
H14	2.7993	2.7993	2.9209	2.2004	4.4438	1.1066	3.8666	2.7788	3.8666	2.7788	2.4964	3.1135	5.0640		4.8791	4.8791	1.7915	1.7915
H15	3.6310	3.0357	2.2025	4.2649	1.1065	5.2143	3.8387	4.3132	3.0920	3.3884	2.5506	5.0272	1.7926	4.8791		1.7935	5.7779	6.0500
H16	3.0357	3.6310	2.2025	4.2649	1.1065	5.2143	3.0920	3.3884	3.8387	4.3132	2.5506	5.0272	1.7926	4.8791	1.7935		6.0500	5.7779
H17	3.5792	2.9731	3.8764	2.2051	5.3785	1.1063	4.4056	3.8696	3.7725	2.8015	3.8380	2.5488	5.7280	1.7915	5.7779	6.0500		1.7944
H18	2.9731	3.5792	3.8764	2.2051	5.3785	1.1063	3.7725	2.8015	4.4056	3.8696	3.8380	2.5488	5.7280	1.7915	6.0500	5.7779	1.7944

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.257		C1	C3	C5	118.501
C1	C3	H11	109.734		C1	C4	C2	88.139
C1	C4	C6	113.296		C1	C4	H12	115.336
C2	C3	C5	118.501		C2	C3	H11	109.734
C2	C4	C6	113.296		C2	C4	H12	115.336
C3	C1	C4	88.922		C3	C1	H7	110.974
C3	C1	H8	117.550		C3	C2	C4	88.922
C3	C2	H9	110.974		C3	C2	H10	117.550
C3	C5	H13	110.014		C3	C5	H15	111.048
C3	C5	H16	111.048		C4	C1	H7	111.531
C4	C1	H8	116.808		C4	C2	H9	111.531
C4	C2	H10	116.808		C4	C6	H14	110.452
C4	C6	H17	110.837		C4	C6	H18	110.837
C5	C3	H11	110.273		C6	C4	H12	110.049
H7	C1	H8	109.690		H9	C2	H10	109.690
H13	C5	H15	108.181		H13	C5	H16	108.181
H14	C6	H17	108.110		H14	C6	H18	108.110
H15	C5	H16	108.270		H17	C6	H18	108.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability