All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

Vibrational Frequencies calculated at MP2/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at MP2/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-232.568590
Energy at 298.15K	-232.579620
HF Energy	-232.092264
Nuclear repulsion energy	195.225594

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 MP2/LANL2DZ

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	3626	3492	5.99
2	A	3144	3028	42.26
3	A	3138	3022	67.31
4	A	3131	3015	6.17
5	A	3131	3015	11.44
6	A	3113	2998	73.00
7	A	3105	2991	1.37
8	A	3028	2917	19.74
9	A	3014	2902	34.27
10	A	3011	2900	23.93
11	A	1551	1493	19.68
12	A	1540	1483	9.00
13	A	1536	1480	5.38
14	A	1528	1471	1.06
15	A	1524	1468	0.63
16	A	1515	1459	0.13
17	A	1466	1412	4.18
18	A	1443	1390	22.54
19	A	1442	1389	19.00
20	A	1380	1329	26.82
21	A	1300	1252	34.17
22	A	1260	1214	30.87
23	A	1165	1122	64.76
24	A	1073	1033	2.12
25	A	1054	1015	19.79
26	A	993	956	0.00
27	A	952	917	1.01
28	A	936	902	0.00
29	A	885	852	36.44
30	A	722	696	7.66
31	A	454	437	8.56
32	A	451	434	12.67
33	A	414	399	0.76
34	A	336	323	2.30
35	A	335	323	22.06
36	A	311	300	138.71
37	A	260	251	0.07
38	A	239	231	7.29
39	A	163	157	2.95

Unscaled Zero Point Vibrational Energy (zpe) 29833.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 28732.5 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 MP2/LANL2DZ

A	B	C
0.15022	0.14920	0.14440

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.000	-0.015
H2	-1.779	-1.288	-0.164
H3	-0.220	-2.177	-0.083
H4	-0.714	-1.353	-1.603
C5	-0.724	-1.287	-0.499
H6	1.996	-0.896	-0.005
H7	1.996	0.896	-0.005
H8	1.603	-0.000	-1.515
C9	1.499	-0.000	-0.415
H10	-0.220	2.177	-0.083
H11	-1.779	1.289	-0.164
H12	-0.714	1.353	-1.603
C13	-0.724	1.288	-0.499
H14	-0.872	0.000	1.854
O15	0.046	-0.000	1.492

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.2049	2.1900	2.2063	1.5562	2.1842	2.1842	2.1931	1.5479	2.1900	2.2049	2.2063	1.5562	2.0637	1.5073
H2	2.2049		1.7964	1.7916	1.1073	3.7986	4.3643	3.8635	3.5313	3.8011	2.5769	3.1909	2.8038	2.5603	2.7810
H3	2.1900	1.7964		1.7983	1.1039	2.5610	3.7898	3.1806	2.7941	4.3548	3.8011	3.8750	3.5259	2.9864	2.7006
H4	2.2063	1.7916	1.7983		1.1058	3.1790	3.8670	2.6845	2.8529	3.8750	3.1907	2.7054	2.8616	3.7156	3.4622
C5	1.5562	1.1073	1.1039	1.1058		2.7918	3.5225	2.8469	2.5703	3.5259	2.8038	2.8617	2.5749	2.6864	2.4930
H6	2.1842	3.7986	2.5610	3.1790	2.7918		1.7920	1.7997	1.1035	3.7898	4.3643	3.8670	3.5225	3.5328	2.6159
H7	2.1842	4.3643	3.7898	3.8670	3.5225	1.7920		1.7997	1.1035	2.5610	3.7986	3.1787	2.7917	3.5329	2.6160
H8	2.1931	3.8635	3.1806	2.6845	2.8469	1.7997	1.7997		1.1054	3.1809	3.8635	2.6845	2.8470	4.1807	3.3864
C9	1.5479	3.5313	2.7941	2.8529	2.5703	1.1035	1.1035	1.1054		2.7942	3.5313	2.8529	2.5702	3.2817	2.3972
H10	2.1900	3.8011	4.3548	3.8750	3.5259	3.7898	2.5610	3.1809	2.7942		1.7964	1.7982	1.1039	2.9863	2.7006
H11	2.2049	2.5769	3.8011	3.1907	2.8038	4.3643	3.7986	3.8635	3.5313	1.7964		1.7916	1.1073	2.5604	2.7811
H12	2.2063	3.1909	3.8750	2.7054	2.8617	3.8670	3.1787	2.6845	2.8529	1.7982	1.7916		1.1058	3.7156	3.4622
C13	1.5562	2.8038	3.5259	2.8616	2.5749	3.5225	2.7917	2.8470	2.5702	1.1039	1.1073	1.1058		2.6864	2.4930
H14	2.0637	2.5603	2.9864	3.7156	2.6864	3.5328	3.5329	4.1807	3.2817	2.9863	2.5604	3.7156	2.6864		0.9870
O15	1.5073	2.7810	2.7006	3.4622	2.4930	2.6159	2.6160	3.3864	2.3972	2.7006	2.7811	3.4622	2.4930	0.9870

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.620		C1	C5	H3	109.654
C1	C5	H4	110.816		C1	C9	H6	109.796
C1	C9	H7	109.797		C1	C9	H8	110.385
C1	C13	H10	109.654		C1	C13	H11	110.621
C1	C13	H12	110.817		C1	O15	H14	109.905
H2	C5	H3	108.663		H2	C5	H4	108.099
H3	C5	H4	108.934		C5	C1	C9	111.792
C5	C1	C13	111.646		C5	C1	O15	108.926
H6	C9	H7	108.579		H6	C9	H8	109.126
H7	C9	H8	109.127		C9	C1	C13	111.792
C9	C1	O15	103.368		H10	C13	H11	108.662
H10	C13	H12	108.932		H11	C13	H12	108.099
C13	C1	O15	108.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability