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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.390488
Energy at 298.15K	-235.404043
HF Energy	-234.248962
Nuclear repulsion energy	252.156684

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-pVTZ

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'	3156	2996	79.05
2	A'	3151	2991	23.43
3	A'	3145	2986	14.96
4	A'	3117	2960	20.36
5	A'	3108	2951	8.52
6	A'	3093	2937	4.85
7	A'	3078	2922	22.38
8	A'	3073	2918	25.87
9	A'	1526	1449	9.80
10	A'	1519	1443	4.51
11	A'	1513	1437	0.98
12	A'	1419	1347	11.95
13	A'	1417	1345	1.12
14	A'	1394	1324	0.01
15	A'	1376	1306	7.63
16	A'	1280	1215	4.89
17	A'	1268	1204	0.82
18	A'	1214	1153	0.10
19	A'	1165	1106	0.29
20	A'	1067	1013	0.32
21	A'	975	925	0.95
22	A'	970	921	0.87
23	A'	880	835	0.62
24	A'	823	782	0.99
25	A'	652	619	1.96
26	A'	437	415	0.03
27	A'	333	316	0.13
28	A'	130	123	0.02
29	A"	3154	2994	26.22
30	A"	3150	2991	16.72
31	A"	3146	2987	17.15
32	A"	3092	2936	55.73
33	A"	1519	1443	4.70
34	A"	1518	1441	0.16
35	A"	1490	1414	4.83
36	A"	1303	1237	0.08
37	A"	1289	1224	0.00
38	A"	1233	1171	0.02
39	A"	1153	1095	0.31
40	A"	1142	1085	0.00
41	A"	1007	956	2.91
42	A"	926	879	0.01
43	A"	918	871	0.11
44	A"	821	780	0.13
45	A"	373	355	0.00
46	A"	268	255	0.07
47	A"	260	247	0.01
48	A"	241	229	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37141.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35261.8 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-pVTZ

A	B	C
0.25680	0.07952	0.07317

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.115	1.069
C2	0.298	0.115	-1.069
C3	-0.676	0.646	0.000
C4	0.911	-0.812	0.000
C5	-1.012	2.114	0.000
C6	0.298	-2.194	0.000
H7	0.993	0.897	1.363
H8	-0.116	-0.350	1.958
H9	0.993	0.897	-1.363
H10	-0.116	-0.350	-1.958
H11	-1.585	0.052	0.000
H12	1.994	-0.885	0.000
H13	-0.100	2.706	0.000
H14	-0.787	-2.134	0.000
H15	-1.589	2.388	-0.880
H16	-1.589	2.388	0.880
H17	0.600	-2.755	-0.881
H18	0.600	-2.755	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1376	1.5409	1.5417	2.6183	2.5444	1.0869	1.0858	2.6477	3.0903	2.1666	2.2397	2.8313	2.7158	3.5393	2.9607	3.4826	2.8920
C2	2.1376		1.5409	1.5417	2.6183	2.5444	2.6477	3.0903	1.0869	1.0858	2.1666	2.2397	2.8313	2.7158	2.9607	3.5393	2.8920	3.4826
C3	1.5409	1.5409		2.1554	1.5058	3.0028	2.1699	2.2673	2.1699	2.2673	1.0860	3.0778	2.1393	2.7819	2.1545	2.1545	3.7381	3.7381
C4	1.5417	1.5417	2.1554		3.5013	1.5119	2.1878	2.2588	2.1878	2.2588	2.6417	1.0853	3.6605	2.1519	4.1551	4.1551	2.1560	2.1560
C5	2.6183	2.6183	1.5058	3.5013		4.5030	2.7129	3.2725	2.7129	3.2725	2.1401	4.2458	1.0876	4.2535	1.0872	1.0872	5.2042	5.2042
C6	2.5444	2.5444	3.0028	1.5119	4.5030		3.4492	2.7213	3.4492	2.7213	2.9316	2.1425	4.9165	1.0872	5.0333	5.0333	1.0868	1.0868
H7	1.0869	2.6477	2.1699	2.1878	2.7129	3.4492		1.7719	2.7268	3.7173	3.0366	2.4566	2.5152	3.7700	3.7312	3.0206	4.3046	3.7050
H8	1.0858	3.0903	2.2673	2.2588	3.2725	2.7213	1.7719		3.7173	3.9162	2.4809	2.9278	3.6300	2.7321	4.2097	3.2911	3.7887	2.7309
H9	2.6477	1.0869	2.1699	2.1878	2.7129	3.4492	2.7268	3.7173		1.7719	3.0366	2.4566	2.5152	3.7700	3.0206	3.7312	3.7050	4.3046
H10	3.0903	1.0858	2.2673	2.2588	3.2725	2.7213	3.7173	3.9162	1.7719		2.4809	2.9278	3.6300	2.7321	3.2911	4.2097	2.7309	3.7887
H11	2.1666	2.1666	1.0860	2.6417	2.1401	2.9316	3.0366	2.4809	3.0366	2.4809		3.6998	3.0416	2.3269	2.4962	2.4962	3.6650	3.6650
H12	2.2397	2.2397	3.0778	1.0853	4.2458	2.1425	2.4566	2.9278	2.4566	2.9278	3.6998		4.1566	3.0487	4.9317	4.9317	2.4936	2.4936
H13	2.8313	2.8313	2.1393	3.6605	1.0876	4.9165	2.5152	3.6300	2.5152	3.6300	3.0416	4.1566		4.8884	1.7586	1.7586	5.5761	5.5761
H14	2.7158	2.7158	2.7819	2.1519	4.2535	1.0872	3.7700	2.7321	3.7700	2.7321	2.3269	3.0487	4.8884		4.6758	4.6758	1.7566	1.7566
H15	3.5393	2.9607	2.1545	4.1551	1.0872	5.0333	3.7312	4.2097	3.0206	3.2911	2.4962	4.9317	1.7586	4.6758		1.7595	5.5898	5.8605
H16	2.9607	3.5393	2.1545	4.1551	1.0872	5.0333	3.0206	3.2911	3.7312	4.2097	2.4962	4.9317	1.7586	4.6758	1.7595		5.8605	5.5898
H17	3.4826	2.8920	3.7381	2.1560	5.2042	1.0868	4.3046	3.7887	3.7050	2.7309	3.6650	2.4936	5.5761	1.7566	5.5898	5.8605		1.7611
H18	2.8920	3.4826	3.7381	2.1560	5.2042	1.0868	3.7050	2.7309	4.3046	3.7887	3.6650	2.4936	5.5761	1.7566	5.8605	5.5898	1.7611

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.837		C1	C3	C5	118.496
C1	C3	H11	109.930		C1	C4	C2	87.777
C1	C4	C6	112.862		C1	C4	H12	115.899
C2	C3	C5	118.496		C2	C3	H11	109.930
C2	C4	C6	112.862		C2	C4	H12	115.899
C3	C1	C4	88.728		C3	C1	H7	110.129
C3	C1	H8	118.323		C3	C2	C4	88.728
C3	C2	H9	110.129		C3	C2	H10	118.323
C3	C5	H13	110.111		C3	C5	H15	111.356
C3	C5	H16	111.356		C4	C1	H7	111.500
C4	C1	H8	117.514		C4	C2	H9	111.500
C4	C2	H10	117.514		C4	C6	H14	110.712
C4	C6	H17	111.073		C4	C6	H18	111.073
C5	C3	H11	110.278		C6	C4	H12	110.073
H7	C1	H8	109.285		H9	C2	H10	109.285
H13	C5	H15	107.927		H13	C5	H16	107.927
H14	C6	H17	107.807		H14	C6	H18	107.807
H15	C5	H16	108.028		H17	C6	H18	108.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability