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

Vibrational Frequencies calculated at MP2=FULL/TZVP

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

Geometric Data calculated at MP2=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-235.248644
Energy at 298.15K	-235.262215
HF Energy	-234.242565
Nuclear repulsion energy	251.110928

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/TZVP

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'	3161	3012	90.15
2	A'	3156	3006	28.98
3	A'	3150	3001	14.14
4	A'	3113	2966	18.78
5	A'	3108	2961	16.75
6	A'	3085	2940	4.67
7	A'	3068	2922	25.21
8	A'	3064	2919	28.75
9	A'	1529	1457	9.55
10	A'	1522	1450	1.84
11	A'	1517	1445	2.92
12	A'	1434	1366	9.10
13	A'	1430	1362	1.73
14	A'	1402	1335	1.07
15	A'	1384	1318	7.90
16	A'	1296	1235	4.73
17	A'	1272	1212	0.49
18	A'	1221	1164	0.12
19	A'	1162	1107	0.47
20	A'	1068	1018	0.31
21	A'	983	936	0.42
22	A'	979	932	1.03
23	A'	881	839	0.47
24	A'	822	783	0.92
25	A'	654	623	1.68
26	A'	446	425	0.03
27	A'	340	324	0.12
28	A'	141	134	0.02
29	A"	3157	3008	31.90
30	A"	3154	3005	20.56
31	A"	3151	3002	14.58
32	A"	3083	2937	66.49
33	A"	1515	1443	2.92
34	A"	1510	1438	1.05
35	A"	1497	1426	4.80
36	A"	1309	1247	0.02
37	A"	1286	1225	0.01
38	A"	1248	1189	0.00
39	A"	1149	1095	0.05
40	A"	1143	1089	0.19
41	A"	1010	962	2.35
42	A"	923	879	0.13
43	A"	917	874	0.20
44	A"	828	789	0.04
45	A"	374	357	0.00
46	A"	263	251	0.08
47	A"	255	243	0.01
48	A"	236	225	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37196.3 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 35437.0 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/TZVP

A	B	C
0.25434	0.07878	0.07260

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.116	1.073
C2	0.296	0.116	-1.073
C3	-0.676	0.656	0.000
C4	0.898	-0.822	0.000
C5	-0.995	2.135	0.000
C6	0.296	-2.214	0.000
H7	1.003	0.883	1.396
H8	-0.141	-0.359	1.954
H9	1.003	0.883	-1.396
H10	-0.141	-0.359	-1.954
H11	-1.600	0.075	0.000
H12	1.987	-0.885	0.000
H13	-0.075	2.721	0.000
H14	-0.795	-2.163	0.000
H15	-1.573	2.413	-0.884
H16	-1.573	2.413	0.884
H17	0.607	-2.772	-0.885
H18	0.607	-2.772	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1468	1.5454	1.5473	2.6262	2.5652	1.0918	1.0916	2.6808	3.0951	2.1796	2.2391	2.8420	2.7452	3.5495	2.9671	3.5032	2.9109
C2	2.1468		1.5454	1.5473	2.6262	2.5652	2.6808	3.0951	1.0918	1.0916	2.1796	2.2391	2.8420	2.7452	2.9671	3.5495	2.9109	3.5032
C3	1.5454	1.5454		2.1587	1.5134	3.0298	2.1952	2.2654	2.1952	2.2654	1.0918	3.0765	2.1512	2.8213	2.1617	2.1617	3.7654	3.7654
C4	1.5473	1.5473	2.1587		3.5112	1.5163	2.2061	2.2606	2.2061	2.2606	2.6545	1.0909	3.6743	2.1595	4.1652	4.1652	2.1612	2.1612
C5	2.6262	2.6262	1.5134	3.5112		4.5366	2.7405	3.2813	2.7405	3.2813	2.1468	4.2447	1.0917	4.3028	1.0916	1.0916	5.2374	5.2374
C6	2.5652	2.5652	3.0298	1.5163	4.5366		3.4697	2.7291	3.4697	2.7291	2.9727	2.1503	4.9490	1.0922	5.0675	5.0675	1.0913	1.0913
H7	1.0918	2.6808	2.1952	2.2061	2.7405	3.4697		1.7782	2.7922	3.7512	3.0625	2.4585	2.5474	3.8025	3.7646	3.0391	4.3266	3.7120
H8	1.0916	3.0951	2.2654	2.2606	3.2813	2.7291	1.7782		3.7512	3.9071	2.4768	2.9363	3.6482	2.7383	4.2172	3.2980	3.7998	2.7431
H9	2.6808	1.0918	2.1952	2.2061	2.7405	3.4697	2.7922	3.7512		1.7782	3.0625	2.4585	2.5474	3.8025	3.0391	3.7646	3.7120	4.3266
H10	3.0951	1.0916	2.2654	2.2606	3.2813	2.7291	3.7512	3.9071	1.7782		2.4768	2.9363	3.6482	2.7383	3.2980	4.2172	2.7431	3.7998
H11	2.1796	2.1796	1.0918	2.6545	2.1468	2.9727	3.0625	2.4768	3.0625	2.4768		3.7137	3.0545	2.3788	2.4993	2.4993	3.7096	3.7096
H12	2.2391	2.2391	3.0765	1.0909	4.2447	2.1503	2.4585	2.9363	2.4585	2.9363	3.7137		4.1542	3.0612	4.9325	4.9325	2.4997	2.4997
H13	2.8420	2.8420	2.1512	3.6743	1.0917	4.9490	2.5474	3.6482	2.5474	3.6482	3.0545	4.1542		4.9371	1.7665	1.7665	5.6057	5.6057
H14	2.7452	2.7452	2.8213	2.1595	4.3028	1.0922	3.8025	2.7383	3.8025	2.7383	2.3788	3.0612	4.9371		4.7249	4.7249	1.7657	1.7657
H15	3.5495	2.9671	2.1617	4.1652	1.0916	5.0675	3.7646	4.2172	3.0391	3.2980	2.4993	4.9325	1.7665	4.7249		1.7680	5.6243	5.8959
H16	2.9671	3.5495	2.1617	4.1652	1.0916	5.0675	3.0391	3.2980	3.7646	4.2172	2.4993	4.9325	1.7665	4.7249	1.7680		5.8959	5.6243
H17	3.5032	2.9109	3.7654	2.1612	5.2374	1.0913	4.3266	3.7998	3.7120	2.7431	3.7096	2.4997	5.6057	1.7657	5.6243	5.8959		1.7695
H18	2.9109	3.5032	3.7654	2.1612	5.2374	1.0913	3.7120	2.7431	4.3266	3.7998	3.7096	2.4997	5.6057	1.7657	5.8959	5.6243	1.7695

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.989		C1	C3	C5	118.312
C1	C3	H11	110.297		C1	C4	C2	87.855
C1	C4	C6	113.711		C1	C4	H12	115.051
C2	C3	C5	118.312		C2	C3	H11	110.297
C2	C4	C6	113.711		C2	C4	H12	115.051
C3	C1	C4	88.536		C3	C1	H7	111.534
C3	C1	H8	117.398		C3	C2	C4	88.536
C3	C2	H9	111.534		C3	C2	H10	117.398
C3	C5	H13	110.284		C3	C5	H15	111.125
C3	C5	H16	111.125		C4	C1	H7	112.283
C4	C1	H8	116.830		C4	C2	H9	112.283
C4	C2	H10	116.830		C4	C6	H14	110.712
C4	C6	H17	110.901		C4	C6	H18	110.901
C5	C3	H11	109.930		C6	C4	H12	110.050
H7	C1	H8	109.069		H9	C2	H10	109.069
H13	C5	H15	108.018		H13	C5	H16	108.018
H14	C6	H17	107.935		H14	C6	H18	107.935
H15	C5	H16	108.150		H17	C6	H18	108.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability