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

Vibrational Frequencies calculated at QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.123185
Energy at 298.15K	-235.136642
HF Energy	-234.184705
Nuclear repulsion energy	248.257452

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/cc-pVDZ

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'	3132	3005	105.54
2	A'	3127	3000	22.66
3	A'	3121	2994	19.52
4	A'	3085	2960	21.36
5	A'	3071	2946	14.14
6	A'	3064	2939	8.91
7	A'	3045	2922	30.18
8	A'	3042	2919	27.18
9	A'	1502	1441	5.39
10	A'	1493	1432	0.95
11	A'	1491	1431	5.12
12	A'	1423	1365	2.21
13	A'	1421	1364	3.58
14	A'	1386	1330	1.18
15	A'	1374	1318	8.40
16	A'	1287	1235	1.30
17	A'	1255	1204	0.43
18	A'	1208	1159	0.15
19	A'	1157	1110	0.39
20	A'	1060	1017	0.46
21	A'	964	925	0.35
22	A'	961	922	0.71
23	A'	873	837	0.60
24	A'	814	781	0.63
25	A'	654	627	1.45
26	A'	433	415	0.04
27	A'	327	314	0.06
28	A'	117	112	0.01
29	A"	3128	3001	36.08
30	A"	3125	2999	26.63
31	A"	3121	2995	9.19
32	A"	3062	2938	64.86
33	A"	1495	1434	2.66
34	A"	1493	1433	0.33
35	A"	1470	1411	2.59
36	A"	1305	1252	0.70
37	A"	1278	1226	0.00
38	A"	1241	1190	0.06
39	A"	1146	1099	0.15
40	A"	1134	1088	0.05
41	A"	996	956	1.78
42	A"	919	882	0.01
43	A"	911	874	0.13
44	A"	811	778	0.11
45	A"	371	356	0.00
46	A"	263	252	0.05
47	A"	252	242	0.00
48	A"	236	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36820.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35325.8 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/cc-pVDZ

A	B	C
0.25287	0.07677	0.07035

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.089	1.088
C2	0.262	0.089	-1.088
C3	-0.668	0.710	0.000
C4	0.862	-0.858	0.000
C5	-0.881	2.222	0.000
C6	0.262	-2.267	0.000
H7	1.005	0.822	1.456
H8	-0.223	-0.390	1.959
H9	1.005	0.822	-1.456
H10	-0.223	-0.390	-1.959
H11	-1.649	0.198	0.000
H12	1.965	-0.926	0.000
H13	0.089	2.755	0.000
H14	-0.844	-2.230	0.000
H15	-1.447	2.545	-0.895
H16	-1.447	2.545	0.895
H17	0.582	-2.832	-0.896
H18	0.582	-2.832	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1762	1.5602	1.5622	2.6534	2.5953	1.1061	1.1060	2.7499	3.1222	2.2022	2.2614	2.8842	2.7905	3.5895	2.9982	3.5460	2.9452
C2	2.1762		1.5602	1.5622	2.6534	2.5953	2.7499	3.1222	1.1061	1.1060	2.2022	2.2614	2.8842	2.7905	2.9982	3.5895	2.9452	3.5460
C3	1.5602	1.5602		2.1904	1.5270	3.1188	2.2203	2.2901	2.2203	2.2901	1.1068	3.0996	2.1803	2.9451	2.1852	2.1852	3.8617	3.8617
C4	1.5622	1.5622	2.1904		3.5390	1.5311	2.2280	2.2874	2.2280	2.2874	2.7241	1.1056	3.6943	2.1893	4.2084	4.2084	2.1860	2.1860
C5	2.6534	2.6534	1.5270	3.5390		4.6323	2.7635	3.3306	2.7635	3.3306	2.1643	4.2439	1.1072	4.4520	1.1069	1.1069	5.3376	5.3376
C6	2.5953	2.5953	3.1188	1.5311	4.6323		3.4948	2.7559	3.4948	2.7559	3.1196	2.1677	5.0245	1.1074	5.1842	5.1842	1.1066	1.1066
H7	1.1061	2.7499	2.2203	2.2280	2.7635	3.4948		1.7967	2.9127	3.8260	3.0906	2.4695	2.5871	3.8541	3.8087	3.0484	4.3664	3.7211
H8	1.1060	3.1222	2.2901	2.2874	3.3306	2.7559	1.7967		3.8260	3.9175	2.4935	2.9852	3.7179	2.7583	4.2727	3.3531	3.8422	2.7826
H9	2.7499	1.1061	2.2203	2.2280	2.7635	3.4948	2.9127	3.8260		1.7967	3.0906	2.4695	2.5871	3.8541	3.0484	3.8087	3.7211	4.3664
H10	3.1222	1.1060	2.2901	2.2874	3.3306	2.7559	3.8260	3.9175	1.7967		2.4935	2.9852	3.7179	2.7583	3.3531	4.2727	2.7826	3.8422
H11	2.2022	2.2022	1.1068	2.7241	2.1643	3.1196	3.0906	2.4935	3.0906	2.4935		3.7852	3.0913	2.5581	2.5194	2.5194	3.8687	3.8687
H12	2.2614	2.2614	3.0996	1.1056	4.2439	2.1677	2.4695	2.9852	2.4695	2.9852	3.7852		4.1308	3.0976	4.9486	4.9486	2.5200	2.5200
H13	2.8842	2.8842	2.1803	3.6943	1.1072	5.0245	2.5871	3.7179	2.5871	3.7179	3.0913	4.1308		5.0712	1.7903	1.7903	5.6797	5.6797
H14	2.7905	2.7905	2.9451	2.1893	4.4520	1.1074	3.8541	2.7583	3.8541	2.7583	2.5581	3.0976	5.0712		4.8950	4.8950	1.7892	1.7892
H15	3.5895	2.9982	2.1852	4.2084	1.1069	5.1842	3.8087	4.2727	3.0484	3.3531	2.5194	4.9486	1.7903	4.8950		1.7901	5.7473	6.0198
H16	2.9982	3.5895	2.1852	4.2084	1.1069	5.1842	3.0484	3.3531	3.8087	4.2727	2.5194	4.9486	1.7903	4.8950	1.7901		6.0198	5.7473
H17	3.5460	2.9452	3.8617	2.1860	5.3376	1.1066	4.3664	3.8422	3.7211	2.7826	3.8687	2.5200	5.6797	1.7892	5.7473	6.0198		1.7918
H18	2.9452	3.5460	3.8617	2.1860	5.3376	1.1066	3.7211	2.7826	4.3664	3.8422	3.8687	2.5200	5.6797	1.7892	6.0198	5.7473	1.7918

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.439		C1	C3	C5	118.515
C1	C3	H11	110.162		C1	C4	C2	88.297
C1	C4	C6	114.064		C1	C4	H12	114.838
C2	C3	C5	118.515		C2	C3	H11	110.162
C2	C4	C6	114.064		C2	C4	H12	114.838
C3	C1	C4	89.095		C3	C1	H7	111.622
C3	C1	H8	117.383		C3	C2	C4	89.095
C3	C2	H9	111.622		C3	C2	H10	117.383
C3	C5	H13	110.713		C3	C5	H15	111.118
C3	C5	H16	111.118		C4	C1	H7	112.098
C4	C1	H8	116.996		C4	C2	H9	112.098
C4	C2	H10	116.996		C4	C6	H14	111.126
C4	C6	H17	110.912		C4	C6	H18	110.912
C5	C3	H11	109.486		C6	C4	H12	109.539
H7	C1	H8	108.625		H9	C2	H10	108.625
H13	C5	H15	107.918		H13	C5	H16	107.918
H14	C6	H17	107.822		H14	C6	H18	107.822
H15	C5	H16	107.918		H17	C6	H18	108.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability