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

Vibrational Frequencies calculated at MP2/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-40.626376
Energy at 298.15K	-40.639774
HF Energy	-39.884436
Nuclear repulsion energy	138.769415

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/CEP-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'	3171	3011	122.03
2	A'	3166	3006	13.98
3	A'	3161	3002	32.25
4	A'	3114	2957	5.63
5	A'	3107	2950	40.33
6	A'	3085	2929	4.01
7	A'	3070	2914	30.84
8	A'	3068	2913	37.58
9	A'	1534	1457	6.55
10	A'	1521	1444	3.09
11	A'	1518	1441	7.16
12	A'	1443	1370	9.44
13	A'	1440	1367	3.15
14	A'	1399	1328	1.25
15	A'	1384	1314	9.57
16	A'	1294	1228	3.18
17	A'	1270	1205	0.30
18	A'	1212	1151	0.97
19	A'	1160	1102	0.17
20	A'	1065	1011	0.03
21	A'	975	926	1.84
22	A'	958	910	0.81
23	A'	875	831	1.36
24	A'	819	777	2.16
25	A'	646	613	2.00
26	A'	437	415	0.17
27	A'	328	311	0.17
28	A'	121	115	0.01
29	A"	3166	3006	29.70
30	A"	3165	3005	41.03
31	A"	3162	3002	4.47
32	A"	3083	2927	78.00
33	A"	1519	1442	3.27
34	A"	1518	1441	0.30
35	A"	1504	1428	6.43
36	A"	1310	1244	0.41
37	A"	1274	1209	0.11
38	A"	1238	1175	0.16
39	A"	1160	1101	1.19
40	A"	1144	1086	0.79
41	A"	1005	954	6.11
42	A"	932	885	0.03
43	A"	920	873	0.45
44	A"	815	774	0.62
45	A"	370	351	0.04
46	A"	260	247	0.19
47	A"	246	234	0.02
48	A"	228	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37179.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35297.8 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/CEP-31G*

A	B	C
0.25016	0.07659	0.07027

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	0.107	1.088
C2	0.290	0.107	-1.088
C3	-0.683	0.673	0.000
C4	0.908	-0.835	0.000
C5	-0.981	2.179	0.000
C6	0.290	-2.244	0.000
H7	1.009	0.881	1.414
H8	-0.154	-0.375	1.979
H9	1.009	0.881	-1.414
H10	-0.154	-0.375	-1.979
H11	-1.628	0.098	0.000
H12	2.012	-0.905	0.000
H13	-0.039	2.758	0.000
H14	-0.815	-2.193	0.000
H15	-1.563	2.468	-0.896
H16	-1.563	2.468	0.896
H17	0.605	-2.811	-0.896
H18	0.605	-2.811	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1767	1.5657	1.5660	2.6633	2.5904	1.1059	1.1059	2.7165	3.1367	2.2053	2.2743	2.8844	2.7739	3.5980	3.0077	3.5426	2.9408
C2	2.1767		1.5657	1.5660	2.6633	2.5904	2.7165	3.1367	1.1059	1.1059	2.2053	2.2743	2.8844	2.7739	3.0077	3.5980	2.9408	3.5426
C3	1.5657	1.5657		2.1916	1.5353	3.0747	2.2152	2.3010	2.2152	2.3010	1.1058	3.1225	2.1821	2.8691	2.1909	2.1909	3.8207	3.8207
C4	1.5660	1.5660	2.1916		3.5564	1.5391	2.2255	2.2926	2.2255	2.2926	2.7023	1.1059	3.7148	2.1940	4.2207	4.2207	2.1911	2.1911
C5	2.6633	2.6633	1.5353	3.5564		4.6018	2.7651	3.3352	2.7651	3.3352	2.1785	4.2972	1.1058	4.3753	1.1065	1.1065	5.3118	5.3118
C6	2.5904	2.5904	3.0747	1.5391	4.6018		3.5046	2.7580	3.5046	2.7580	3.0276	2.1812	5.0124	1.1055	5.1420	5.1420	1.1063	1.1063
H7	1.1059	2.7165	2.2152	2.2255	2.7651	3.5046		1.8030	2.8283	3.8008	3.0932	2.4887	2.5730	3.8441	3.8039	3.0665	4.3738	3.7498
H8	1.1059	3.1367	2.3010	2.2926	3.3352	2.7580	1.8030		3.8008	3.9583	2.5127	2.9814	3.7074	2.7674	4.2818	3.3531	3.8440	2.7715
H9	2.7165	1.1059	2.2152	2.2255	2.7651	3.5046	2.8283	3.8008		1.8030	3.0932	2.4887	2.5730	3.8441	3.0665	3.8039	3.7498	4.3738
H10	3.1367	1.1059	2.3010	2.2926	3.3352	2.7580	3.8008	3.9583	1.8030		2.5127	2.9814	3.7074	2.7674	3.3531	4.2818	2.7715	3.8440
H11	2.2053	2.2053	1.1058	2.7023	2.1785	3.0276	3.0932	2.5127	3.0932	2.5127		3.7755	3.0977	2.4320	2.5342	2.5342	3.7755	3.7755
H12	2.2743	2.2743	3.1225	1.1059	4.2972	2.1812	2.4887	2.9814	2.4887	2.9814	3.7755		4.1974	3.1060	4.9956	4.9956	2.5326	2.5326
H13	2.8844	2.8844	2.1821	3.7148	1.1058	5.0124	2.5730	3.7074	2.5730	3.7074	3.0977	4.1974		5.0113	1.7910	1.7910	5.6767	5.6767
H14	2.7739	2.7739	2.8691	2.1940	4.3753	1.1055	3.8441	2.7674	3.8441	2.7674	2.4320	3.1060	5.0113		4.8055	4.8055	1.7887	1.7887
H15	3.5980	3.0077	2.1909	4.2207	1.1065	5.1420	3.8039	4.2818	3.0665	3.3531	2.5342	4.9956	1.7910	4.8055		1.7914	5.7069	5.9816
H16	3.0077	3.5980	2.1909	4.2207	1.1065	5.1420	3.0665	3.3531	3.8039	4.2818	2.5342	4.9956	1.7910	4.8055	1.7914		5.9816	5.7069
H17	3.5426	2.9408	3.8207	2.1911	5.3118	1.1063	4.3738	3.8440	3.7498	2.7715	3.7755	2.5326	5.6767	1.7887	5.7069	5.9816		1.7924
H18	2.9408	3.5426	3.8207	2.1911	5.3118	1.1063	3.7498	2.7715	4.3738	3.8440	3.7755	2.5326	5.6767	1.7887	5.9816	5.7069	1.7924

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.072		C1	C3	C5	118.377
C1	C3	H11	110.083		C1	C4	C2	88.051
C1	C4	C6	113.074		C1	C4	H12	115.605
C2	C3	C5	118.377		C2	C3	H11	110.083
C2	C4	C6	113.074		C2	C4	H12	115.605
C3	C1	C4	88.822		C3	C1	H7	110.851
C3	C1	H8	117.895		C3	C2	C4	88.822
C3	C2	H9	110.851		C3	C2	H10	117.895
C3	C5	H13	110.366		C3	C5	H15	111.024
C3	C5	H16	111.024		C4	C1	H7	111.641
C4	C1	H8	117.152		C4	C2	H9	111.641
C4	C2	H10	117.152		C4	C6	H14	111.053
C4	C6	H17	110.784		C4	C6	H18	110.784
C5	C3	H11	110.084		C6	C4	H12	110.027
H7	C1	H8	109.210		H9	C2	H10	109.210
H13	C5	H15	108.110		H13	C5	H16	108.110
H14	C6	H17	107.943		H14	C6	H18	107.943
H15	C5	H16	108.097		H17	C6	H18	108.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability