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

Vibrational Frequencies calculated at CISD/6-31G*

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

Geometric Data calculated at CISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-234.864358
Energy at 298.15K	-234.878037
HF Energy	-234.170048
Nuclear repulsion energy	250.660509

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 CISD/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'	3232	2992	118.39
2	A'	3226	2987	21.90
3	A'	3220	2981	22.53
4	A'	3187	2951	19.49
5	A'	3172	2937	12.31
6	A'	3168	2933	9.99
7	A'	3153	2919	26.72
8	A'	3150	2916	26.39
9	A'	1607	1487	4.80
10	A'	1595	1477	2.06
11	A'	1593	1475	5.63
12	A'	1517	1404	8.36
13	A'	1515	1403	0.98
14	A'	1476	1367	1.44
15	A'	1463	1354	7.11
16	A'	1371	1270	1.48
17	A'	1326	1228	0.57
18	A'	1275	1180	0.10
19	A'	1203	1113	0.30
20	A'	1112	1029	0.14
21	A'	1019	943	0.89
22	A'	1009	934	0.67
23	A'	916	848	0.92
24	A'	851	788	0.96
25	A'	682	632	1.61
26	A'	457	424	0.06
27	A'	344	319	0.10
28	A'	117	108	0.01
29	A"	3229	2989	38.97
30	A"	3225	2986	30.12
31	A"	3220	2981	9.24
32	A"	3167	2932	64.58
33	A"	1597	1478	2.39
34	A"	1594	1476	0.42
35	A"	1577	1460	3.62
36	A"	1388	1285	0.61
37	A"	1358	1258	0.00
38	A"	1320	1222	0.08
39	A"	1212	1123	0.52
40	A"	1203	1114	0.09
41	A"	1054	976	2.81
42	A"	966	895	0.02
43	A"	961	890	0.10
44	A"	860	796	0.21
45	A"	392	363	0.01
46	A"	272	252	0.11
47	A"	260	240	0.00
48	A"	243	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38526.4 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 35667.7 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 CISD/6-31G*

A	B	C
0.26019	0.07785	0.07121

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.096	1.074
C2	0.272	0.096	-1.074
C3	-0.664	0.691	0.000
C4	0.869	-0.842	0.000
C5	-0.917	2.184	0.000
C6	0.272	-2.239	0.000
H7	0.998	0.833	1.417
H8	-0.186	-0.369	1.946
H9	0.998	0.833	-1.417
H10	-0.186	-0.369	-1.946
H11	-1.616	0.159	0.000
H12	1.956	-0.912	0.000
H13	0.024	2.735	0.000
H14	-0.818	-2.205	0.000
H15	-1.482	2.488	-0.881
H16	-1.482	2.488	0.881
H17	0.586	-2.797	-0.882
H18	0.586	-2.797	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1474	1.5435	1.5452	2.6321	2.5700	1.0901	1.0897	2.6972	3.0897	2.1726	2.2374	2.8598	2.7629	3.5530	2.9731	3.5062	2.9166
C2	2.1474		1.5435	1.5452	2.6321	2.5700	2.6972	3.0897	1.0901	1.0897	2.1726	2.2374	2.8598	2.7629	2.9731	3.5530	2.9166	3.5062
C3	1.5435	1.5435		2.1671	1.5148	3.0755	2.1890	2.2669	2.1890	2.2669	1.0904	3.0715	2.1567	2.8996	2.1630	2.1630	3.8087	3.8087
C4	1.5452	1.5452	2.1671		3.5135	1.5196	2.1972	2.2637	2.1972	2.2637	2.6783	1.0897	3.6749	2.1685	4.1706	4.1706	2.1639	2.1639
C5	2.6321	2.6321	1.5148	3.5135		4.5803	2.7396	3.2925	2.7396	3.2925	2.1423	4.2244	1.0903	4.3901	1.0901	1.0901	5.2776	5.2776
C6	2.5700	2.5700	3.0755	1.5196	4.5803		3.4599	2.7377	3.4599	2.7377	3.0517	2.1440	4.9801	1.0901	5.1189	5.1189	1.0899	1.0899
H7	1.0901	2.6972	2.1890	2.1972	2.7396	3.4599		1.7683	2.8345	3.7630	3.0489	2.4435	2.5647	3.8121	3.7656	3.0305	4.3164	3.6923
H8	1.0897	3.0897	2.2669	2.2637	3.2925	2.7377	1.7683		3.7630	3.8925	2.4718	2.9450	3.6696	2.7490	4.2237	3.3135	3.8067	2.7617
H9	2.6972	1.0901	2.1890	2.1972	2.7396	3.4599	2.8345	3.7630		1.7683	3.0489	2.4435	2.5647	3.8121	3.0305	3.7656	3.6923	4.3164
H10	3.0897	1.0897	2.2669	2.2637	3.2925	2.7377	3.7630	3.8925	1.7683		2.4718	2.9450	3.6696	2.7490	3.3135	4.2237	2.7617	3.8067
H11	2.1726	2.1726	1.0904	2.6783	2.1423	3.0517	3.0489	2.4718	3.0489	2.4718		3.7290	3.0534	2.4947	2.4943	2.4943	3.7901	3.7901
H12	2.2374	2.2374	3.0715	1.0897	4.2244	2.1440	2.4435	2.9450	2.4435	2.9450	3.7290		4.1276	3.0601	4.9159	4.9159	2.4915	2.4915
H13	2.8598	2.8598	2.1567	3.6749	1.0903	4.9801	2.5647	3.6696	2.5647	3.6696	3.0534	4.1276		5.0108	1.7622	1.7622	5.6302	5.6302
H14	2.7629	2.7629	2.8996	2.1685	4.3901	1.0901	3.8121	2.7490	3.8121	2.7490	2.4947	3.0601	5.0108		4.8213	4.8213	1.7604	1.7604
H15	3.5530	2.9731	2.1630	4.1706	1.0901	5.1189	3.7656	4.2237	3.0305	3.3135	2.4943	4.9159	1.7622	4.8213		1.7623	5.6762	5.9437
H16	2.9731	3.5530	2.1630	4.1706	1.0901	5.1189	3.0305	3.3135	3.7656	4.2237	2.4943	4.9159	1.7622	4.8213	1.7623		5.9437	5.6762
H17	3.5062	2.9166	3.8087	2.1639	5.2776	1.0899	4.3164	3.8067	3.6923	2.7617	3.7901	2.4915	5.6302	1.7604	5.6762	5.9437		1.7633
H18	2.9166	3.5062	3.8087	2.1639	5.2776	1.0899	3.6923	2.7617	4.3164	3.8067	3.7901	2.4915	5.6302	1.7604	5.9437	5.6762	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.154		C1	C3	C5	118.776
C1	C3	H11	109.959		C1	C4	C2	88.029
C1	C4	C6	113.968		C1	C4	H12	115.140
C2	C3	C5	118.776		C2	C3	H11	109.959
C2	C4	C6	113.968		C2	C4	H12	115.140
C3	C1	C4	89.117		C3	C1	H7	111.277
C3	C1	H8	117.802		C3	C2	C4	89.117
C3	C2	H9	111.277		C3	C2	H10	117.802
C3	C5	H13	110.704		C3	C5	H15	111.224
C3	C5	H16	111.224		C4	C1	H7	111.814
C4	C1	H8	117.387		C4	C2	H9	111.814
C4	C2	H10	117.387		C4	C6	H14	111.327
C4	C6	H17	110.971		C4	C6	H18	110.971
C5	C3	H11	109.559		C6	C4	H12	109.399
H7	C1	H8	108.428		H9	C2	H10	108.428
H13	C5	H15	107.838		H13	C5	H16	107.838
H14	C6	H17	107.714		H14	C6	H18	107.714
H15	C5	H16	107.864		H17	C6	H18	107.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability