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

Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.234959
Energy at 298.15K	-235.248539
HF Energy	-234.198802
Nuclear repulsion energy	251.570032

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/6-31G(2df,p)

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'	3201	3008	41.26
2	A'	3196	3004	21.33
3	A'	3187	2996	21.81
4	A'	3138	2949	11.39
5	A'	3135	2947	22.02
6	A'	3117	2930	3.66
7	A'	3103	2917	17.89
8	A'	3100	2914	19.76
9	A'	1543	1450	8.80
10	A'	1537	1445	3.72
11	A'	1527	1435	0.49
12	A'	1437	1351	9.37
13	A'	1435	1348	0.63
14	A'	1406	1321	0.07
15	A'	1384	1301	9.91
16	A'	1294	1216	2.96
17	A'	1281	1204	0.36
18	A'	1223	1150	0.28
19	A'	1177	1106	0.38
20	A'	1078	1013	0.27
21	A'	984	924	1.28
22	A'	976	918	1.03
23	A'	888	835	1.03
24	A'	833	783	0.96
25	A'	656	617	2.21
26	A'	439	413	0.09
27	A'	334	314	0.15
28	A'	130	122	0.01
29	A"	3194	3002	18.47
30	A"	3192	3000	15.41
31	A"	3185	2994	8.66
32	A"	3116	2929	45.52
33	A"	1540	1448	2.30
34	A"	1537	1445	1.66
35	A"	1501	1411	2.95
36	A"	1316	1237	0.46
37	A"	1293	1216	0.01
38	A"	1247	1172	0.10
39	A"	1166	1096	0.42
40	A"	1156	1087	0.05
41	A"	1016	955	3.43
42	A"	942	885	0.01
43	A"	931	876	0.00
44	A"	825	776	0.33
45	A"	377	354	0.01
46	A"	273	257	0.11
47	A"	261	245	0.04
48	A"	244	229	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37525.6 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 35270.3 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/6-31G(2df,p)

A	B	C
0.25578	0.07917	0.07284

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.114	1.071
C2	0.298	0.114	-1.071
C3	-0.677	0.648	0.000
C4	0.910	-0.813	0.000
C5	-1.010	2.120	0.000
C6	0.298	-2.199	0.000
H7	0.999	0.894	1.369
H8	-0.121	-0.351	1.963
H9	0.999	0.894	-1.369
H10	-0.121	-0.351	-1.963
H11	-1.592	0.055	0.000
H12	1.998	-0.886	0.000
H13	-0.097	2.718	0.000
H14	-0.791	-2.146	0.000
H15	-1.590	2.396	-0.881
H16	-1.590	2.396	0.881
H17	0.602	-2.763	-0.882
H18	0.602	-2.763	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1417	1.5431	1.5436	2.6231	2.5491	1.0908	1.0900	2.6563	3.0981	2.1728	2.2446	2.8432	2.7279	3.5470	2.9676	3.4907	2.8995
C2	2.1417		1.5431	1.5436	2.6231	2.5491	2.6563	3.0981	1.0908	1.0900	2.1728	2.2446	2.8432	2.7279	2.9676	3.5470	2.8995	3.4907
C3	1.5431	1.5431		2.1576	1.5095	3.0094	2.1780	2.2722	2.1780	2.2722	1.0906	3.0834	2.1496	2.7967	2.1602	2.1602	3.7485	3.7485
C4	1.5436	1.5436	2.1576		3.5063	1.5153	2.1908	2.2653	2.1908	2.2653	2.6492	1.0901	3.6726	2.1616	4.1630	4.1630	2.1620	2.1620
C5	2.6231	2.6231	1.5095	3.5063		4.5131	2.7226	3.2794	2.7226	3.2794	2.1456	4.2524	1.0905	4.2722	1.0907	1.0907	5.2179	5.2179
C6	2.5491	2.5491	3.0094	1.5153	4.5131		3.4550	2.7285	3.4550	2.7285	2.9418	2.1488	4.9332	1.0902	5.0455	5.0455	1.0904	1.0904
H7	1.0908	2.6563	2.1780	2.1908	2.7226	3.4550		1.7769	2.7390	3.7300	3.0484	2.4582	2.5306	3.7849	3.7448	3.0325	4.3132	3.7111
H8	1.0900	3.0981	2.2722	2.2653	3.2794	2.7285	1.7769		3.7300	3.9268	2.4871	2.9377	3.6437	2.7435	4.2190	3.2983	3.7995	2.7404
H9	2.6563	1.0908	2.1780	2.1908	2.7226	3.4550	2.7390	3.7300		1.7769	3.0484	2.4582	2.5306	3.7849	3.0325	3.7448	3.7111	4.3132
H10	3.0981	1.0900	2.2722	2.2653	3.2794	2.7285	3.7300	3.9268	1.7769		2.4871	2.9377	3.6437	2.7435	3.2983	4.2190	2.7404	3.7995
H11	2.1728	2.1728	1.0906	2.6492	2.1456	2.9418	3.0484	2.4871	3.0484	2.4871		3.7116	3.0536	2.3428	2.5012	2.5012	3.6795	3.6795
H12	2.2446	2.2446	3.0834	1.0901	4.2524	2.1488	2.4582	2.9377	2.4582	2.9377	3.7116		4.1688	3.0611	4.9419	4.9419	2.5002	2.5002
H13	2.8432	2.8432	2.1496	3.6726	1.0905	4.9332	2.5306	3.6437	2.5306	3.6437	3.0536	4.1688		4.9137	1.7629	1.7629	5.5958	5.5958
H14	2.7279	2.7279	2.7967	2.1616	4.2722	1.0902	3.7849	2.7435	3.7849	2.7435	2.3428	3.0611	4.9137		4.6956	4.6956	1.7610	1.7610
H15	3.5470	2.9676	2.1602	4.1630	1.0907	5.0455	3.7448	4.2190	3.0325	3.2983	2.5012	4.9419	1.7629	4.6956		1.7625	5.6059	5.8767
H16	2.9676	3.5470	2.1602	4.1630	1.0907	5.0455	3.0325	3.2983	3.7448	4.2190	2.5012	4.9419	1.7629	4.6956	1.7625		5.8767	5.6059
H17	3.4907	2.8995	3.7485	2.1620	5.2179	1.0904	4.3132	3.7995	3.7111	2.7404	3.6795	2.5002	5.5958	1.7610	5.6059	5.8767		1.7640
H18	2.8995	3.4907	3.7485	2.1620	5.2179	1.0904	3.7111	2.7404	4.3132	3.7995	3.6795	2.5002	5.5958	1.7610	5.8767	5.6059	1.7640

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.890		C1	C3	C5	118.476
C1	C3	H11	109.993		C1	C4	C2	87.852
C1	C4	C6	112.887		C1	C4	H12	115.850
C2	C3	C5	118.476		C2	C3	H11	109.993
C2	C4	C6	112.887		C2	C4	H12	115.850
C3	C1	C4	88.696		C3	C1	H7	110.389
C3	C1	H8	118.280		C3	C2	C4	88.696
C3	C2	H9	110.389		C3	C2	H10	118.280
C3	C5	H13	110.498		C3	C5	H15	111.346
C3	C5	H16	111.346		C4	C1	H7	111.375
C4	C1	H8	117.638		C4	C2	H9	111.375
C4	C2	H10	117.638		C4	C6	H14	111.075
C4	C6	H17	111.095		C4	C6	H18	111.095
C5	C3	H11	110.181		C6	C4	H12	110.060
H7	C1	H8	109.138		H9	C2	H10	109.138
H13	C5	H15	107.846		H13	C5	H16	107.846
H14	C6	H17	107.721		H14	C6	H18	107.721
H15	C5	H16	107.806		H17	C6	H18	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability