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

Vibrational Frequencies calculated at CISD/6-31G

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

Geometric Data calculated at CISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-234.582472
Energy at 298.15K	-234.596112
HF Energy	-234.071031
Nuclear repulsion energy	248.066081

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 CISD/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'	3184	2986	108.51
2	A'	3171	2973	42.16
3	A'	3165	2968	29.43
4	A'	3142	2946	15.63
5	A'	3120	2926	11.73
6	A'	3117	2923	8.70
7	A'	3097	2904	19.42
8	A'	3094	2901	41.46
9	A'	1601	1501	9.04
10	A'	1596	1497	1.06
11	A'	1592	1493	3.98
12	A'	1516	1421	9.47
13	A'	1513	1419	0.49
14	A'	1463	1372	0.07
15	A'	1451	1361	6.57
16	A'	1364	1279	3.48
17	A'	1318	1236	0.28
18	A'	1273	1194	0.25
19	A'	1185	1111	0.20
20	A'	1103	1034	0.24
21	A'	1023	959	1.42
22	A'	1004	941	0.57
23	A'	901	845	1.12
24	A'	829	777	1.36
25	A'	680	638	1.50
26	A'	457	428	0.10
27	A'	343	322	0.10
28	A'	111	104	0.02
29	A"	3176	2979	33.00
30	A"	3171	2973	21.83
31	A"	3168	2971	33.87
32	A"	3117	2923	59.53
33	A"	1596	1496	2.66
34	A"	1594	1495	0.68
35	A"	1578	1480	5.39
36	A"	1375	1290	0.65
37	A"	1364	1279	0.03
38	A"	1312	1230	0.19
39	A"	1206	1131	1.29
40	A"	1200	1125	0.00
41	A"	1056	990	3.55
42	A"	936	878	0.00
43	A"	931	874	0.51
44	A"	864	810	0.05
45	A"	393	369	0.00
46	A"	271	254	0.18
47	A"	249	234	0.00
48	A"	235	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38101.0 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 35731.1 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 CISD/6-31G

A	B	C
0.25589	0.07612	0.06941

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.090	1.090
C2	0.264	0.090	-1.090
C3	-0.670	0.713	0.000
C4	0.867	-0.860	0.000
C5	-0.888	2.225	0.000
C6	0.264	-2.271	0.000
H7	0.998	0.818	1.449
H8	-0.211	-0.382	1.955
H9	0.998	0.818	-1.449
H10	-0.211	-0.382	-1.955
H11	-1.638	0.200	0.000
H12	1.958	-0.930	0.000
H13	0.073	2.750	0.000
H14	-0.831	-2.229	0.000
H15	-1.448	2.544	-0.886
H16	-1.448	2.544	0.886
H17	0.579	-2.831	-0.887
H18	0.579	-2.831	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1809	1.5652	1.5670	2.6600	2.6002	1.0948	1.0931	2.7420	3.1179	2.1953	2.2581	2.8814	2.7860	3.5857	2.9987	3.5406	2.9442
C2	2.1809		1.5652	1.5670	2.6600	2.6002	2.7420	3.1179	1.0948	1.0931	2.1953	2.2581	2.8814	2.7860	2.9987	3.5857	2.9442	3.5406
C3	1.5652	1.5652		2.1995	1.5277	3.1263	2.2125	2.2872	2.2125	2.2872	1.0951	3.0994	2.1688	2.9457	2.1775	2.1775	3.8602	3.8602
C4	1.5670	1.5670	2.1995		3.5496	1.5339	2.2212	2.2828	2.2212	2.2828	2.7206	1.0934	3.6966	2.1805	4.2106	4.2106	2.1796	2.1796
C5	2.6600	2.6600	1.5277	3.5496		4.6409	2.7639	3.3281	2.7639	3.3281	2.1586	4.2489	1.0958	4.4537	1.0952	1.0952	5.3381	5.3381
C6	2.6002	2.6002	3.1263	1.5339	4.6409		3.4899	2.7592	3.4899	2.7592	3.1186	2.1608	5.0244	1.0956	5.1858	5.1858	1.0949	1.0949
H7	1.0948	2.7420	2.2125	2.2212	2.7639	3.4899		1.7772	2.8979	3.8063	3.0713	2.4647	2.5862	3.8376	3.7965	3.0460	4.3523	3.7154
H8	1.0931	3.1179	2.2872	2.2828	3.3281	2.7592	1.7772		3.8063	3.9096	2.4897	2.9707	3.7030	2.7596	4.2615	3.3514	3.8331	2.7855
H9	2.7420	1.0948	2.2125	2.2212	2.7639	3.4899	2.8979	3.8063		1.7772	3.0713	2.4647	2.5862	3.8376	3.0460	3.7965	3.7154	4.3523
H10	3.1179	1.0931	2.2872	2.2828	3.3281	2.7592	3.8063	3.9096	1.7772		2.4897	2.9707	3.7030	2.7596	3.3514	4.2615	2.7855	3.8331
H11	2.1953	2.1953	1.0951	2.7206	2.1586	3.1186	3.0713	2.4897	3.0713	2.4897		3.7698	3.0707	2.5598	2.5122	2.5122	3.8587	3.8587
H12	2.2581	2.2581	3.0994	1.0934	4.2489	2.1608	2.4647	2.9707	2.4647	2.9707	3.7698		4.1343	3.0767	4.9445	4.9445	2.5104	2.5104
H13	2.8814	2.8814	2.1688	3.6966	1.0958	5.0244	2.5862	3.7030	2.5862	3.7030	3.0707	4.1343		5.0600	1.7722	1.7722	5.6731	5.6731
H14	2.7860	2.7860	2.9457	2.1805	4.4537	1.0956	3.8376	2.7596	3.8376	2.7596	2.5598	3.0767	5.0600		4.8928	4.8928	1.7709	1.7709
H15	3.5857	2.9987	2.1775	4.2106	1.0952	5.1858	3.7965	4.2615	3.0460	3.3514	2.5122	4.9445	1.7722	4.8928		1.7722	5.7435	6.0109
H16	2.9987	3.5857	2.1775	4.2106	1.0952	5.1858	3.0460	3.3514	3.7965	4.2615	2.5122	4.9445	1.7722	4.8928	1.7722		6.0109	5.7435
H17	3.5406	2.9442	3.8602	2.1796	5.3381	1.0949	4.3523	3.8331	3.7154	2.7855	3.8587	2.5104	5.6731	1.7709	5.7435	6.0109		1.7734
H18	2.9442	3.5406	3.8602	2.1796	5.3381	1.0949	3.7154	2.7855	4.3523	3.8331	3.8587	2.5104	5.6731	1.7709	6.0109	5.7435	1.7734

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.323		C1	C3	C5	118.632
C1	C3	H11	109.961		C1	C4	C2	88.197
C1	C4	C6	113.963		C1	C4	H12	114.994
C2	C3	C5	118.632		C2	C3	H11	109.961
C2	C4	C6	113.963		C2	C4	H12	114.994
C3	C1	C4	89.211		C3	C1	H7	111.336
C3	C1	H8	117.618		C3	C2	C4	89.211
C3	C2	H9	111.336		C3	C2	H10	117.618
C3	C5	H13	110.434		C3	C5	H15	111.164
C3	C5	H16	111.164		C4	C1	H7	111.897
C4	C1	H8	117.107		C4	C2	H9	111.897
C4	C2	H10	117.107		C4	C6	H14	110.944
C4	C6	H17	110.915		C4	C6	H18	110.915
C5	C3	H11	109.675		C6	C4	H12	109.518
H7	C1	H8	108.633		H9	C2	H10	108.633
H13	C5	H15	107.971		H13	C5	H16	107.971
H14	C6	H17	107.889		H14	C6	H18	107.889
H15	C5	H16	108.008		H17	C6	H18	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability