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

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.061367
Energy at 298.15K	-235.074853
HF Energy	-234.185203
Nuclear repulsion energy	249.373924

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/cc-pVDZ

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'	3177	3019	53.53
2	A'	3172	3015	27.45
3	A'	3162	3005	31.63
4	A'	3115	2960	22.78
5	A'	3108	2953	17.13
6	A'	3090	2937	5.95
7	A'	3075	2923	25.76
8	A'	3072	2920	26.59
9	A'	1499	1425	9.08
10	A'	1492	1418	3.45
11	A'	1489	1415	1.58
12	A'	1411	1341	4.63
13	A'	1410	1340	3.25
14	A'	1378	1310	0.29
15	A'	1363	1296	9.62
16	A'	1275	1212	1.87
17	A'	1255	1192	0.54
18	A'	1205	1145	0.13
19	A'	1165	1107	0.36
20	A'	1062	1010	0.40
21	A'	965	917	0.31
22	A'	963	915	1.32
23	A'	875	832	0.83
24	A'	820	779	0.80
25	A'	649	617	2.02
26	A'	434	412	0.06
27	A'	329	313	0.11
28	A'	128	122	0.02
29	A"	3173	3016	24.45
30	A"	3172	3014	21.02
31	A"	3160	3003	11.60
32	A"	3088	2935	58.65
33	A"	1495	1421	3.88
34	A"	1494	1419	0.38
35	A"	1462	1390	3.32
36	A"	1293	1229	0.48
37	A"	1270	1207	0.02
38	A"	1229	1168	0.06
39	A"	1144	1087	0.20
40	A"	1131	1075	0.09
41	A"	995	945	2.48
42	A"	923	877	0.00
43	A"	914	869	0.03
44	A"	810	770	0.22
45	A"	370	351	0.01
46	A"	264	251	0.08
47	A"	256	243	0.01
48	A"	240	228	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37008.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 35172.8 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/cc-pVDZ

A	B	C
0.25199	0.07772	0.07152

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.116	1.078
C2	0.301	0.116	-1.078
C3	-0.679	0.659	0.000
C4	0.913	-0.824	0.000
C5	-1.020	2.139	0.000
C6	0.301	-2.220	0.000
H7	1.015	0.901	1.380
H8	-0.123	-0.352	1.983
H9	1.015	0.901	-1.380
H10	-0.123	-0.352	-1.983
H11	-1.605	0.060	0.000
H12	2.014	-0.899	0.000
H13	-0.100	2.748	0.000
H14	-0.801	-2.172	0.000
H15	-1.608	2.414	-0.892
H16	-1.608	2.414	0.892
H17	0.612	-2.788	-0.892
H18	0.612	-2.788	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1558	1.5541	1.5555	2.6457	2.5729	1.1033	1.1030	2.6772	3.1248	2.1906	2.2639	2.8726	2.7585	3.5784	2.9933	3.5234	2.9269
C2	2.1558		1.5541	1.5555	2.6457	2.5729	2.6772	3.1248	1.1033	1.1030	2.1906	2.2639	2.8726	2.7585	2.9933	3.5784	2.9269	3.5234
C3	1.5541	1.5541		2.1749	1.5194	3.0408	2.1979	2.2933	2.1979	2.2933	1.1036	3.1101	2.1683	2.8329	2.1774	2.1774	3.7874	3.7874
C4	1.5555	1.5555	2.1749		3.5376	1.5252	2.2110	2.2863	2.2110	2.2863	2.6690	1.1028	3.7127	2.1810	4.1994	4.1994	2.1790	2.1790
C5	2.6457	2.6457	1.5194	3.5376		4.5551	2.7528	3.3073	2.7528	3.3073	2.1603	4.2932	1.1033	4.3164	1.1031	1.1031	5.2670	5.2670
C6	2.5729	2.5729	3.0408	1.5252	4.5551		3.4866	2.7573	3.4866	2.7573	2.9718	2.1633	4.9847	1.1029	5.0908	5.0908	1.1029	1.1029
H7	1.1033	2.6772	2.1979	2.2110	2.7528	3.4866		1.7962	2.7600	3.7643	3.0786	2.4781	2.5613	3.8266	3.7856	3.0673	4.3517	3.7431
H8	1.1030	3.1248	2.2933	2.2863	3.3073	2.7573	1.7962		3.7643	3.9652	2.5094	2.9657	3.6796	2.7755	4.2562	3.3232	3.8400	2.7691
H9	2.6772	1.1033	2.1979	2.2110	2.7528	3.4866	2.7600	3.7643		1.7962	3.0786	2.4781	2.5613	3.8266	3.0673	3.7856	3.7431	4.3517
H10	3.1248	1.1030	2.2933	2.2863	3.3073	2.7573	3.7643	3.9652	1.7962		2.5094	2.9657	3.6796	2.7755	3.3232	4.2562	2.7691	3.8400
H11	2.1906	2.1906	1.1036	2.6690	2.1603	2.9718	3.0786	2.5094	3.0786	2.5094		3.7437	3.0814	2.3719	2.5176	2.5176	3.7184	3.7184
H12	2.2639	2.2639	3.1101	1.1028	4.2932	2.1633	2.4781	2.9657	2.4781	2.9657	3.7437		4.2153	3.0891	4.9887	4.9887	2.5161	2.5161
H13	2.8726	2.8726	2.1683	3.7127	1.1033	4.9847	2.5613	3.6796	2.5613	3.6796	3.0814	4.2153		4.9696	1.7836	1.7836	5.6532	5.6532
H14	2.7585	2.7585	2.8329	2.1810	4.3164	1.1029	3.8266	2.7755	3.8266	2.7755	2.3719	3.0891	4.9696		4.7408	4.7408	1.7817	1.7817
H15	3.5784	2.9933	2.1774	4.1994	1.1031	5.0908	3.7856	4.2562	3.0673	3.3232	2.5176	4.9887	1.7836	4.7408		1.7834	5.6565	5.9312
H16	2.9933	3.5784	2.1774	4.1994	1.1031	5.0908	3.0673	3.3232	3.7856	4.2562	2.5176	4.9887	1.7836	4.7408	1.7834		5.9312	5.6565
H17	3.5234	2.9269	3.7874	2.1790	5.2670	1.1029	4.3517	3.8400	3.7431	2.7691	3.7184	2.5161	5.6532	1.7817	5.6565	5.9312		1.7849
H18	2.9269	3.5234	3.7874	2.1790	5.2670	1.1029	3.7431	2.7691	4.3517	3.8400	3.7184	2.5161	5.6532	1.7817	5.9312	5.6565	1.7849

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.828		C1	C3	C5	118.805
C1	C3	H11	109.862		C1	C4	C2	87.729
C1	C4	C6	113.264		C1	C4	H12	115.728
C2	C3	C5	118.805		C2	C3	H11	109.862
C2	C4	C6	113.264		C2	C4	H12	115.728
C3	C1	C4	88.761		C3	C1	H7	110.445
C3	C1	H8	118.342		C3	C2	C4	88.761
C3	C2	H9	110.445		C3	C2	H10	118.342
C3	C5	H13	110.524		C3	C5	H15	111.264
C3	C5	H16	111.264		C4	C1	H7	111.382
C4	C1	H8	117.629		C4	C2	H9	111.382
C4	C2	H10	117.629		C4	C6	H14	111.153
C4	C6	H17	110.998		C4	C6	H18	110.998
C5	C3	H11	109.881		C6	C4	H12	109.762
H7	C1	H8	109.001		H9	C2	H10	109.001
H13	C5	H15	107.883		H13	C5	H16	107.883
H14	C6	H17	107.753		H14	C6	H18	107.753
H15	C5	H16	107.876		H17	C6	H18	108.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability