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

Vibrational Frequencies calculated at CCD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-235.120079
Energy at 298.15K	-235.133636
HF Energy	-234.188630
Nuclear repulsion energy	250.078004

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 CCD/6-31G**

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'	3192	2993	98.40
2	A'	3188	2989	24.48
3	A'	3181	2983	23.37
4	A'	3140	2944	24.14
5	A'	3128	2933	14.76
6	A'	3122	2928	7.38
7	A'	3106	2912	26.40
8	A'	3103	2909	24.99
9	A'	1567	1469	5.47
10	A'	1559	1462	0.50
11	A'	1557	1460	3.64
12	A'	1474	1382	5.24
13	A'	1472	1381	0.27
14	A'	1435	1346	1.10
15	A'	1421	1332	8.50
16	A'	1330	1247	1.21
17	A'	1291	1211	0.61
18	A'	1241	1164	0.05
19	A'	1176	1102	0.38
20	A'	1083	1015	0.18
21	A'	993	931	0.74
22	A'	986	924	0.52
23	A'	892	836	0.60
24	A'	830	778	0.58
25	A'	664	623	1.52
26	A'	444	416	0.03
27	A'	335	314	0.08
28	A'	120	113	0.01
29	A"	3190	2991	35.80
30	A"	3188	2989	27.88
31	A"	3181	2982	10.11
32	A"	3121	2926	61.15
33	A"	1559	1462	2.23
34	A"	1558	1461	0.01
35	A"	1538	1442	1.46
36	A"	1347	1263	0.58
37	A"	1319	1236	0.00
38	A"	1279	1200	0.04
39	A"	1179	1106	0.21
40	A"	1169	1096	0.06
41	A"	1024	960	1.88
42	A"	939	881	0.02
43	A"	934	876	0.12
44	A"	835	783	0.18
45	A"	379	355	0.00
46	A"	264	247	0.07
47	A"	253	238	0.00
48	A"	239	224	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37762.0 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 35405.6 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 CCD/6-31G**

A	B	C
0.25706	0.07763	0.07114

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.100	1.079
C2	0.276	0.100	-1.079
C3	-0.669	0.688	0.000
C4	0.873	-0.843	0.000
C5	-0.928	2.185	0.000
C6	0.276	-2.244	0.000
H7	1.001	0.839	1.425
H8	-0.184	-0.370	1.950
H9	1.001	0.839	-1.425
H10	-0.184	-0.370	-1.950
H11	-1.621	0.151	0.000
H12	1.963	-0.911	0.000
H13	0.015	2.736	0.000
H14	-0.815	-2.204	0.000
H15	-1.494	2.486	-0.883
H16	-1.494	2.486	0.883
H17	0.591	-2.801	-0.884
H18	0.591	-2.801	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1572	1.5498	1.5518	2.6381	2.5801	1.0921	1.0916	2.7093	3.0989	2.1829	2.2426	2.8603	2.7683	3.5606	2.9777	3.5169	2.9247
C2	2.1572		1.5498	1.5518	2.6381	2.5801	2.7093	3.0989	1.0921	1.0916	2.1829	2.2426	2.8603	2.7683	2.9777	3.5606	2.9247	3.5169
C3	1.5498	1.5498		2.1725	1.5191	3.0803	2.2006	2.2703	2.2006	2.2703	1.0930	3.0790	2.1593	2.8958	2.1669	2.1669	3.8135	3.8135
C4	1.5518	1.5518	2.1725		3.5225	1.5229	2.2083	2.2678	2.2083	2.2678	2.6847	1.0919	3.6804	2.1687	4.1792	4.1792	2.1674	2.1674
C5	2.6381	2.6381	1.5191	3.5225		4.5894	2.7499	3.2984	2.7499	3.2984	2.1484	4.2353	1.0919	4.3904	1.0918	1.0918	5.2867	5.2867
C6	2.5801	2.5801	3.0803	1.5229	4.5894		3.4732	2.7432	3.4732	2.7432	3.0555	2.1498	4.9869	1.0921	5.1272	5.1272	1.0915	1.0915
H7	1.0921	2.7093	2.2006	2.2083	2.7499	3.4732		1.7731	2.8499	3.7758	3.0628	2.4531	2.5694	3.8202	3.7773	3.0386	4.3308	3.7035
H8	1.0916	3.0989	2.2703	2.2678	3.2984	2.7432	1.7731		3.7758	3.8993	2.4771	2.9503	3.6726	2.7502	4.2306	3.3180	3.8136	2.7656
H9	2.7093	1.0921	2.2006	2.2083	2.7499	3.4732	2.8499	3.7758		1.7731	3.0628	2.4531	2.5694	3.8202	3.0386	3.7773	3.7035	4.3308
H10	3.0989	1.0916	2.2703	2.2678	3.2984	2.7432	3.7758	3.8993	1.7731		2.4771	2.9503	3.6726	2.7502	3.3180	4.2306	2.7656	3.8136
H11	2.1829	2.1829	1.0930	2.6847	2.1484	3.0555	3.0628	2.4771	3.0628	2.4771		3.7377	3.0589	2.4894	2.4997	2.4997	3.7936	3.7936
H12	2.2426	2.2426	3.0790	1.0919	4.2353	2.1498	2.4531	2.9503	2.4531	2.9503	3.7377		4.1346	3.0643	4.9264	4.9264	2.4976	2.4976
H13	2.8603	2.8603	2.1593	3.6804	1.0919	4.9869	2.5694	3.6726	2.5694	3.6726	3.0589	4.1346		5.0096	1.7662	1.7662	5.6372	5.6372
H14	2.7683	2.7683	2.8958	2.1687	4.3904	1.0921	3.8202	2.7502	3.8202	2.7502	2.4894	3.0643	5.0096		4.8209	4.8209	1.7650	1.7650
H15	3.5606	2.9777	2.1669	4.1792	1.0918	5.1272	3.7773	4.2306	3.0386	3.3180	2.4997	4.9264	1.7662	4.8209		1.7668	5.6838	5.9523
H16	2.9777	3.5606	2.1669	4.1792	1.0918	5.1272	3.0386	3.3180	3.7773	4.2306	2.4997	4.9264	1.7662	4.8209	1.7668		5.9523	5.6838
H17	3.5169	2.9247	3.8135	2.1674	5.2867	1.0915	4.3308	3.8136	3.7035	2.7656	3.7936	2.4976	5.6372	1.7650	5.6838	5.9523		1.7683
H18	2.9247	3.5169	3.8135	2.1674	5.2867	1.0915	3.7035	2.7656	4.3308	3.8136	3.7936	2.4976	5.6372	1.7650	5.9523	5.6838	1.7683

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.204		C1	C3	C5	118.540
C1	C3	H11	110.175		C1	C4	C2	88.065
C1	C4	C6	114.093		C1	C4	H12	114.938
C2	C3	C5	118.540		C2	C3	H11	110.175
C2	C4	C6	114.093		C2	C4	H12	114.938
C3	C1	C4	88.922		C3	C1	H7	111.636
C3	C1	H8	117.469		C3	C2	C4	88.922
C3	C2	H9	111.636		C3	C2	H10	117.469
C3	C5	H13	110.513		C3	C5	H15	111.131
C3	C5	H16	111.131		C4	C1	H7	112.111
C4	C1	H8	117.096		C4	C2	H9	112.111
C4	C2	H10	117.096		C4	C6	H14	110.984
C4	C6	H17	110.911		C4	C6	H18	110.911
C5	C3	H11	109.588		C6	C4	H12	109.498
H7	C1	H8	108.576		H9	C2	H10	108.576
H13	C5	H15	107.959		H13	C5	H16	107.959
H14	C6	H17	107.856		H14	C6	H18	107.856
H15	C5	H16	108.019		H17	C6	H18	108.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability