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	-235.019941
Energy at 298.15K	-235.033464
HF Energy	-234.169040
Nuclear repulsion energy	249.528112

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'	3146	2977	87.60
2	A'	3142	2974	23.40
3	A'	3134	2966	25.35
4	A'	3096	2930	22.44
5	A'	3084	2919	13.16
6	A'	3079	2914	7.15
7	A'	3065	2901	24.26
8	A'	3063	2899	22.31
9	A'	1559	1476	5.85
10	A'	1550	1467	1.43
11	A'	1548	1465	5.76
12	A'	1468	1389	9.40
13	A'	1466	1388	0.72
14	A'	1432	1356	0.77
15	A'	1419	1343	7.15
16	A'	1323	1252	1.94
17	A'	1286	1217	0.53
18	A'	1238	1172	0.10
19	A'	1175	1112	0.25
20	A'	1083	1025	0.12
21	A'	990	937	1.03
22	A'	983	930	0.69
23	A'	892	844	1.00
24	A'	829	785	0.98
25	A'	665	629	1.71
26	A'	447	423	0.06
27	A'	337	319	0.11
28	A'	118	112	0.01
29	A"	3145	2977	31.78
30	A"	3142	2974	25.53
31	A"	3133	2965	10.46
32	A"	3078	2913	56.28
33	A"	1550	1467	2.67
34	A"	1548	1465	0.44
35	A"	1531	1449	4.04
36	A"	1342	1270	0.50
37	A"	1314	1244	0.00
38	A"	1272	1204	0.07
39	A"	1175	1112	0.41
40	A"	1165	1103	0.21
41	A"	1022	967	2.95
42	A"	938	888	0.01
43	A"	933	883	0.06
44	A"	836	791	0.25
45	A"	381	360	0.01
46	A"	264	250	0.13
47	A"	252	239	0.00
48	A"	237	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37435.3 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 35432.5 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
0.25684	0.07733	0.07080

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	0.267	0.093	1.081
C2	0.267	0.093	-1.081
C3	-0.666	0.700	0.000
C4	0.863	-0.850	0.000
C5	-0.896	2.204	0.000
C6	0.267	-2.254	0.000
H7	1.001	0.826	1.441
H8	-0.207	-0.380	1.950
H9	1.001	0.826	-1.441
H10	-0.207	-0.380	-1.950
H11	-1.634	0.180	0.000
H12	1.959	-0.918	0.000
H13	0.062	2.740	0.000
H14	-0.831	-2.216	0.000
H15	-1.460	2.518	-0.888
H16	-1.460	2.518	0.888
H17	0.585	-2.814	-0.889
H18	0.585	-2.814	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1612	1.5512	1.5532	2.6410	2.5837	1.0982	1.0979	2.7264	3.1041	2.1881	2.2476	2.8663	2.7760	3.5691	2.9830	3.5259	2.9307
C2	2.1612		1.5512	1.5532	2.6410	2.5837	2.7264	3.1041	1.0982	1.0979	2.1881	2.2476	2.8663	2.7760	2.9830	3.5691	2.9307	3.5259
C3	1.5512	1.5512		2.1772	1.5211	3.0976	2.2067	2.2762	2.2067	2.2762	1.0987	3.0832	2.1659	2.9210	2.1735	2.1735	3.8345	3.8345
C4	1.5532	1.5532	2.1772		3.5241	1.5250	2.2147	2.2737	2.2147	2.2737	2.7007	1.0979	3.6783	2.1760	4.1866	4.1866	2.1738	2.1738
C5	2.6410	2.6410	1.5211	3.5241		4.6066	2.7517	3.3097	2.7517	3.3097	2.1538	4.2301	1.0981	4.4204	1.0981	1.0981	5.3066	5.3066
C6	2.5837	2.5837	3.0976	1.5250	4.6066		3.4787	2.7457	3.4787	2.7457	3.0879	2.1557	4.9979	1.0983	5.1516	5.1516	1.0978	1.0978
H7	1.0982	2.7264	2.2067	2.2147	2.7517	3.4787		1.7819	2.8814	3.7966	3.0716	2.4566	2.5728	3.8325	3.7871	3.0368	4.3421	3.7054
H8	1.0979	3.1041	2.2762	2.2737	3.3097	2.7457	1.7819		3.7966	3.9006	2.4803	2.9638	3.6894	2.7502	4.2457	3.3309	3.8226	2.7707
H9	2.7264	1.0982	2.2067	2.2147	2.7517	3.4787	2.8814	3.7966		1.7819	3.0716	2.4566	2.5728	3.8325	3.0368	3.7871	3.7054	4.3421
H10	3.1041	1.0979	2.2762	2.2737	3.3097	2.7457	3.7966	3.9006	1.7819		2.4803	2.9638	3.6894	2.7502	3.3309	4.2457	2.7707	3.8226
H11	2.1881	2.1881	1.0987	2.7007	2.1538	3.0879	3.0716	2.4803	3.0716	2.4803		3.7564	3.0706	2.5272	2.5069	2.5069	3.8308	3.8308
H12	2.2476	2.2476	3.0832	1.0979	4.2301	2.1557	2.4566	2.9638	2.4566	2.9638	3.7564		4.1203	3.0769	4.9275	4.9275	2.5050	2.5050
H13	2.8663	2.8663	2.1659	3.6783	1.0981	4.9979	2.5728	3.6894	2.5728	3.6894	3.0706	4.1203		5.0360	1.7762	1.7762	5.6490	5.6490
H14	2.7760	2.7760	2.9210	2.1760	4.4204	1.0983	3.8325	2.7502	3.8325	2.7502	2.5272	3.0769	5.0360		4.8576	4.8576	1.7750	1.7750
H15	3.5691	2.9830	2.1735	4.1866	1.0981	5.1516	3.7871	4.2457	3.0368	3.3309	2.5069	4.9275	1.7762	4.8576		1.7768	5.7104	5.9806
H16	2.9830	3.5691	2.1735	4.1866	1.0981	5.1516	3.0368	3.3309	3.7871	4.2457	2.5069	4.9275	1.7762	4.8576	1.7768		5.9806	5.7104
H17	3.5259	2.9307	3.8345	2.1738	5.3066	1.0978	4.3421	3.8226	3.7054	2.7707	3.8308	2.5050	5.6490	1.7750	5.7104	5.9806		1.7781
H18	2.9307	3.5259	3.8345	2.1738	5.3066	1.0978	3.7054	2.7707	4.3421	3.8226	3.8308	2.5050	5.6490	1.7750	5.9806	5.7104	1.7781

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.311		C1	C3	C5	118.545
C1	C3	H11	110.151		C1	C4	C2	88.169
C1	C4	C6	114.142		C1	C4	H12	114.861
C2	C3	C5	118.545		C2	C3	H11	110.151
C2	C4	C6	114.142		C2	C4	H12	114.861
C3	C1	C4	89.066		C3	C1	H7	111.660
C3	C1	H8	117.435		C3	C2	C4	89.066
C3	C2	H9	111.660		C3	C2	H10	117.435
C3	C5	H13	110.528		C3	C5	H15	111.135
C3	C5	H16	111.135		C4	C1	H7	112.156
C4	C1	H8	117.069		C4	C2	H9	112.156
C4	C2	H10	117.069		C4	C6	H14	111.051
C4	C6	H17	110.899		C4	C6	H18	110.899
C5	C3	H11	109.542		C6	C4	H12	109.470
H7	C1	H8	108.471		H9	C2	H10	108.471
H13	C5	H15	107.953		H13	C5	H16	107.953
H14	C6	H17	107.852		H14	C6	H18	107.852
H15	C5	H16	108.004		H17	C6	H18	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability