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

Vibrational Frequencies calculated at MP2=FULL/3-21G

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

Geometric Data calculated at MP2=FULL/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-233.433472
Energy at 298.15K	-233.447022
HF Energy	-232.873628
Nuclear repulsion energy	247.594336

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/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'	3170	3027	57.54
2	A'	3151	3009	41.14
3	A'	3143	3001	18.62
4	A'	3126	2985	11.57
5	A'	3113	2972	4.83
6	A'	3097	2957	4.48
7	A'	3072	2933	19.57
8	A'	3069	2930	20.60
9	A'	1600	1528	12.34
10	A'	1598	1526	0.73
11	A'	1578	1507	1.03
12	A'	1490	1423	9.58
13	A'	1488	1420	0.67
14	A'	1421	1357	0.11
15	A'	1405	1342	5.70
16	A'	1320	1260	5.89
17	A'	1284	1226	1.32
18	A'	1232	1176	0.50
19	A'	1128	1077	0.16
20	A'	1064	1016	0.82
21	A'	1009	963	3.07
22	A'	978	934	0.49
23	A'	864	825	1.39
24	A'	795	759	1.40
25	A'	656	626	1.85
26	A'	442	422	0.16
27	A'	333	318	0.16
28	A'	126	121	0.02
29	A"	3164	3021	13.90
30	A"	3142	3000	40.07
31	A"	3142	3000	4.61
32	A"	3095	2955	39.67
33	A"	1598	1526	1.93
34	A"	1597	1525	1.98
35	A"	1561	1490	3.48
36	A"	1334	1274	0.16
37	A"	1320	1260	0.00
38	A"	1267	1210	0.12
39	A"	1182	1128	0.96
40	A"	1170	1117	0.15
41	A"	1045	998	5.07
42	A"	890	850	0.21
43	A"	880	840	0.04
44	A"	826	789	0.24
45	A"	384	366	0.01
46	A"	273	261	0.36
47	A"	254	242	0.01
48	A"	239	228	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37556.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35859.2 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/3-21G

A	B	C
0.24752	0.07669	0.07028

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.108	1.099
C2	0.292	0.108	-1.099
C3	-0.696	0.669	0.000
C4	0.925	-0.836	0.000
C5	-0.991	2.173	0.000
C6	0.292	-2.239	0.000
H7	0.999	0.887	1.405
H8	-0.144	-0.375	1.979
H9	0.999	0.887	-1.405
H10	-0.144	-0.375	-1.979
H11	-1.623	0.087	0.000
H12	2.017	-0.902	0.000
H13	-0.050	2.735	0.000
H14	-0.802	-2.161	0.000
H15	-1.565	2.459	-0.890
H16	-1.565	2.459	0.890
H17	0.597	-2.801	-0.890
H18	0.597	-2.801	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		2.1989	1.5809	1.5812	2.6682	2.5911	1.0959	1.0934	2.7167	3.1460	2.2079	2.2811	2.8688	2.7482	3.5960	3.0032	3.5376	2.9327
C2	2.1989		1.5809	1.5812	2.6682	2.5911	2.7167	3.1460	1.0959	1.0934	2.2079	2.2811	2.8688	2.7482	3.0032	3.5960	2.9327	3.5376
C3	1.5809	1.5809		2.2118	1.5322	3.0710	2.2119	2.3042	2.2119	2.3042	1.0950	3.1346	2.1646	2.8327	2.1793	2.1793	3.8093	3.8093
C4	1.5812	1.5812	2.2118		3.5670	1.5390	2.2247	2.2957	2.2247	2.2957	2.7098	1.0935	3.7019	2.1767	4.2244	4.2244	2.1825	2.1825
C5	2.6682	2.6682	1.5322	3.5670		4.5941	2.7543	3.3350	2.7543	3.3350	2.1794	4.3014	1.0967	4.3383	1.0965	1.0965	5.2971	5.2971
C6	2.5911	2.5911	3.0710	1.5390	4.5941		3.4994	2.7529	3.4994	2.7529	3.0123	2.1817	4.9857	1.0961	5.1287	5.1287	1.0965	1.0965
H7	1.0959	2.7167	2.2119	2.2247	2.7543	3.4994		1.7965	2.8102	3.7879	3.0802	2.4927	2.5473	3.8092	3.7825	3.0508	4.3631	3.7463
H8	1.0934	3.1460	2.3042	2.2957	3.3350	2.7529	1.7965		3.7879	3.9572	2.5130	2.9767	3.6874	2.7458	4.2748	3.3517	3.8298	2.7612
H9	2.7167	1.0959	2.2119	2.2247	2.7543	3.4994	2.8102	3.7879		1.7965	3.0802	2.4927	2.5473	3.8092	3.0508	3.7825	3.7463	4.3631
H10	3.1460	1.0934	2.3042	2.2957	3.3350	2.7529	3.7879	3.9572	1.7965		2.5130	2.9767	3.6874	2.7458	3.3517	4.2748	2.7612	3.8298
H11	2.2079	2.2079	1.0950	2.7098	2.1794	3.0123	3.0802	2.5130	3.0802	2.5130		3.7714	3.0804	2.3936	2.5338	2.5338	3.7503	3.7503
H12	2.2811	2.2811	3.1346	1.0935	4.3014	2.1817	2.4927	2.9767	2.4927	2.9767	3.7714		4.1836	3.0865	4.9915	4.9915	2.5324	2.5324
H13	2.8688	2.8688	2.1646	3.7019	1.0967	4.9857	2.5473	3.6874	2.5473	3.6874	3.0804	4.1836		4.9541	1.7787	1.7787	5.6452	5.6452
H14	2.7482	2.7482	2.8327	2.1767	4.3383	1.0961	3.8092	2.7458	3.8092	2.7458	2.3936	3.0865	4.9541		4.7665	4.7665	1.7773	1.7773
H15	3.5960	3.0032	2.1793	4.2244	1.0965	5.1287	3.7825	4.2748	3.0508	3.3517	2.5338	4.9915	1.7787	4.7665		1.7791	5.6874	5.9593
H16	3.0032	3.5960	2.1793	4.2244	1.0965	5.1287	3.0508	3.3517	3.7825	4.2748	2.5338	4.9915	1.7787	4.7665	1.7791		5.9593	5.6874
H17	3.5376	2.9327	3.8093	2.1825	5.2971	1.0965	4.3631	3.8298	3.7463	2.7612	3.7503	2.5324	5.6452	1.7773	5.6874	5.9593		1.7799
H18	2.9327	3.5376	3.8093	2.1825	5.2971	1.0965	3.7463	2.7612	4.3631	3.8298	3.7503	2.5324	5.6452	1.7773	5.9593	5.6874	1.7799

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.130		C1	C3	C5	117.973
C1	C3	H11	109.874		C1	C4	C2	88.109
C1	C4	C6	112.280		C1	C4	H12	115.851
C2	C3	C5	117.973		C2	C3	H11	109.874
C2	C4	C6	112.280		C2	C4	H12	115.851
C3	C1	C4	88.771		C3	C1	H7	110.128
C3	C1	H8	117.843		C3	C2	C4	88.771
C3	C2	H9	110.128		C3	C2	H10	117.843
C3	C5	H13	109.744		C3	C5	H15	110.905
C3	C5	H16	110.905		C4	C1	H7	111.110
C4	C1	H8	117.090		C4	C2	H9	111.110
C4	C2	H10	117.090		C4	C6	H14	110.255
C4	C6	H17	110.690		C4	C6	H18	110.690
C5	C3	H11	111.012		C6	C4	H12	110.808
H7	C1	H8	110.284		H9	C2	H10	110.284
H13	C5	H15	108.390		H13	C5	H16	108.390
H14	C6	H17	108.307		H14	C6	H18	108.307
H15	C5	H16	108.429		H17	C6	H18	108.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability