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

Vibrational Frequencies calculated at QCISD(T)/6-31G*

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

Geometric Data calculated at QCISD(T)/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-235.053356
Energy at 298.15K	-235.066801
HF Energy	-234.168400
Nuclear repulsion energy	249.136928

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 QCISD(T)/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'	3114	2987
2	A'	3110	2984
3	A'	3101	2975
4	A'	3063	2938
5	A'	3050	2926
6	A'	3045	2921
7	A'	3036	2913
8	A'	3034	2910
9	A'	1546	1483
10	A'	1538	1476
11	A'	1536	1473
12	A'	1453	1394
13	A'	1451	1392
14	A'	1415	1357
15	A'	1401	1344
16	A'	1303	1250
17	A'	1271	1219
18	A'	1225	1175
19	A'	1160	1113
20	A'	1069	1025
21	A'	979	939
22	A'	972	933
23	A'	879	843
24	A'	817	784
25	A'	656	629
26	A'	442	424
27	A'	333	319
28	A'	121	116
29	A"	3113	2987
30	A"	3111	2984
31	A"	3099	2973
32	A"	3045	2921
33	A"	1540	1477
34	A"	1538	1475
35	A"	1518	1456
36	A"	1323	1269
37	A"	1296	1243
38	A"	1252	1201
39	A"	1159	1112
40	A"	1152	1105
41	A"	1009	968
42	A"	922	885
43	A"	918	880
44	A"	826	792
45	A"	374	359
46	A"	261	250
47	A"	247	237
48	A"	232	222

Unscaled Zero Point Vibrational Energy (zpe) 37024.8 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 35517.9 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 QCISD(T)/6-31G*

A	B	C
0.25469	0.07722	0.07079

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

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.104	1.080
C2	0.284	0.104	-1.080
C3	-0.673	0.680	0.000
C4	0.890	-0.838	0.000
C5	-0.962	2.175	0.000
C6	0.284	-2.240	0.000
H7	1.009	0.864	1.411
H8	-0.163	-0.365	1.969
H9	1.009	0.864	-1.411
H10	-0.163	-0.365	-1.969
H11	-1.620	0.119	0.000
H12	1.988	-0.911	0.000
H13	-0.022	2.747	0.000
H14	-0.815	-2.197	0.000
H15	-1.537	2.469	-0.890
H16	-1.537	2.469	0.890
H17	0.599	-2.804	-0.890
H18	0.599	-2.804	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1601	1.5543	1.5558	2.6474	2.5811	1.1006	1.1000	2.7029	3.1170	2.1895	2.2582	2.8714	2.7692	3.5769	2.9917	3.5267	2.9311
C2	2.1601		1.5543	1.5558	2.6474	2.5811	2.7029	3.1170	1.1006	1.1000	2.1895	2.2582	2.8714	2.7692	2.9917	3.5769	2.9311	3.5267
C3	1.5543	1.5543		2.1793	1.5222	3.0737	2.2029	2.2869	2.2029	2.2869	1.1010	3.1009	2.1666	2.8808	2.1769	2.1769	3.8146	3.8146
C4	1.5558	1.5558	2.1793		3.5366	1.5277	2.2135	2.2822	2.2135	2.2822	2.6864	1.1003	3.6990	2.1802	4.1980	4.1980	2.1779	2.1779
C5	2.6474	2.6474	1.5222	3.5366		4.5878	2.7554	3.3116	2.7554	3.3116	2.1591	4.2692	1.1001	4.3744	1.0998	1.0998	5.2932	5.2932
C6	2.5811	2.5811	3.0737	1.5277	4.5878		3.4857	2.7555	3.4857	2.7555	3.0318	2.1609	4.9966	1.0999	5.1276	5.1276	1.0996	1.0996
H7	1.1006	2.7029	2.2029	2.2135	2.7554	3.4857		1.7872	2.8213	3.7820	3.0751	2.4696	2.5688	3.8318	3.7885	3.0549	4.3492	3.7272
H8	1.1000	3.1170	2.2869	2.2822	3.3116	2.7555	1.7872		3.7820	3.9377	2.4968	2.9666	3.6851	2.7671	4.2538	3.3299	3.8344	2.7733
H9	2.7029	1.1006	2.2029	2.2135	2.7554	3.4857	2.8213	3.7820		1.7872	3.0751	2.4696	2.5688	3.8318	3.0549	3.7885	3.7272	4.3492
H10	3.1170	1.1000	2.2869	2.2822	3.3116	2.7555	3.7820	3.9377	1.7872		2.4968	2.9666	3.6851	2.7671	3.3299	4.2538	2.7733	3.8344
H11	2.1895	2.1895	1.1010	2.6864	2.1591	3.0318	3.0751	2.4968	3.0751	2.4968		3.7523	3.0759	2.4517	2.5148	2.5148	3.7758	3.7758
H12	2.2582	2.2582	3.1009	1.1003	4.2692	2.1609	2.4696	2.9666	2.4696	2.9666	3.7523		4.1739	3.0836	4.9647	4.9647	2.5113	2.5113
H13	2.8714	2.8714	2.1666	3.6990	1.1001	4.9966	2.5688	3.6851	2.5688	3.6851	3.0759	4.1739		5.0069	1.7790	1.7790	5.6560	5.6560
H14	2.7692	2.7692	2.8808	2.1802	4.3744	1.0999	3.8318	2.7671	3.8318	2.7671	2.4517	3.0836	5.0069		4.8051	4.8051	1.7771	1.7771
H15	3.5769	2.9917	2.1769	4.1980	1.0998	5.1276	3.7885	4.2538	3.0549	3.3299	2.5148	4.9647	1.7790	4.8051		1.7794	5.6896	5.9615
H16	2.9917	3.5769	2.1769	4.1980	1.0998	5.1276	3.0549	3.3299	3.7885	4.2538	2.5148	4.9647	1.7790	4.8051	1.7794		5.9615	5.6896
H17	3.5267	2.9311	3.8146	2.1779	5.2932	1.0996	4.3492	3.8344	3.7272	2.7733	3.7758	2.5113	5.6560	1.7771	5.6896	5.9615		1.7805
H18	2.9311	3.5267	3.8146	2.1779	5.2932	1.0996	3.7272	2.7733	4.3492	3.8344	3.7758	2.5113	5.6560	1.7771	5.9615	5.6896	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.037		C1	C3	C5	118.747
C1	C3	H11	109.919		C1	C4	C2	87.924
C1	C4	C6	113.662		C1	C4	H12	115.390
C2	C3	C5	118.747		C2	C3	H11	109.919
C2	C4	C6	113.662		C2	C4	H12	115.390
C3	C1	C4	88.970		C3	C1	H7	110.993
C3	C1	H8	117.981		C3	C2	C4	88.970
C3	C2	H9	110.993		C3	C2	H10	117.981
C3	C5	H13	110.393		C3	C5	H15	111.229
C3	C5	H16	111.229		C4	C1	H7	111.727
C4	C1	H8	117.453		C4	C2	H9	111.727
C4	C2	H10	117.453		C4	C6	H14	111.104
C4	C6	H17	110.937		C4	C6	H18	110.937
C5	C3	H11	109.747		C6	C4	H12	109.550
H7	C1	H8	108.616		H9	C2	H10	108.616
H13	C5	H15	107.933		H13	C5	H16	107.933
H14	C6	H17	107.800		H14	C6	H18	107.800
H15	C5	H16	107.989		H17	C6	H18	108.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability