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

Vibrational Frequencies calculated at MP2/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-44.140942
Energy at 298.15K	-44.152207
HF Energy	-43.465738
Nuclear repulsion energy	114.610652

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/CEP-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	3770	3579	11.97
2	A	3197	3035	60.55
3	A	3195	3034	36.19
4	A	3189	3028	8.92
5	A	3187	3026	6.43
6	A	3170	3010	67.28
7	A	3164	3004	3.50
8	A	3088	2931	15.68
9	A	3074	2918	31.06
10	A	3071	2915	21.00
11	A	1543	1465	11.18
12	A	1535	1457	4.16
13	A	1526	1449	1.86
14	A	1512	1435	0.12
15	A	1508	1431	0.17
16	A	1498	1422	0.04
17	A	1454	1380	7.02
18	A	1444	1371	36.01
19	A	1433	1360	23.04
20	A	1388	1318	26.17
21	A	1302	1236	24.72
22	A	1268	1204	60.51
23	A	1188	1128	61.98
24	A	1070	1016	1.34
25	A	1053	1000	12.15
26	A	975	925	0.01
27	A	959	911	16.55
28	A	954	906	14.92
29	A	942	894	0.62
30	A	761	723	3.90
31	A	461	437	11.27
32	A	456	433	10.71
33	A	416	395	0.52
34	A	345	327	37.35
35	A	340	323	1.57
36	A	325	309	87.76
37	A	290	276	0.04
38	A	274	260	5.41
39	A	222	210	3.28

Unscaled Zero Point Vibrational Energy (zpe) 30272.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28740.3 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/CEP-31G*

A	B	C
0.15448	0.15351	0.14787

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	-0.000	0.010
H2	-1.764	-1.281	-0.180
H3	-0.207	-2.168	-0.096
H4	-0.684	-1.317	-1.606
C5	-0.705	-1.270	-0.502
H6	1.986	-0.896	0.024
H7	1.986	0.895	0.024
H8	1.596	-0.001	-1.485
C9	1.488	-0.001	-0.386
H10	-0.205	2.168	-0.096
H11	-1.763	1.282	-0.180
H12	-0.683	1.318	-1.606
C13	-0.704	1.271	-0.502
H14	-0.915	0.000	1.759
O15	0.019	-0.000	1.466

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1919	2.1810	2.1958	1.5424	2.1748	2.1748	2.1840	1.5359	2.1810	2.1919	2.1958	1.5424	1.9755	1.4558
H2	2.1919		1.7942	1.7891	1.1071	3.7750	4.3408	3.8254	3.5014	3.7863	2.5635	3.1555	2.7822	2.4744	2.7440
H3	2.1810	1.7942		1.7974	1.1038	2.5375	3.7692	3.1429	2.7669	4.3365	3.7863	3.8288	3.4985	2.9402	2.6818
H4	2.1958	1.7891	1.7974		1.1053	3.1560	3.8316	2.6359	2.8179	3.8288	3.1555	2.6355	2.8142	3.6210	3.4156
C5	1.5424	1.1071	1.1038	1.1053		2.7668	3.4939	2.8060	2.5368	3.4985	2.7822	2.8142	2.5414	2.6018	2.4515
H6	2.1748	3.7750	2.5375	3.1560	2.7668		1.7913	1.7973	1.1037	3.7692	4.3408	3.8316	3.4939	3.4969	2.5984
H7	2.1748	4.3408	3.7692	3.8316	3.4939	1.7913		1.7973	1.1037	2.5375	3.7750	3.1560	2.7667	3.4970	2.5985
H8	2.1840	3.8254	3.1429	2.6359	2.8060	1.7973	1.7973		1.1041	3.1429	3.8254	2.6359	2.8060	4.1022	3.3460
C9	1.5359	3.5014	2.7669	2.8179	2.5368	1.1037	1.1037	1.1041		2.7669	3.5014	2.8179	2.5367	3.2212	2.3641
H10	2.1810	3.7863	4.3365	3.8288	3.4985	3.7692	2.5375	3.1429	2.7669		1.7942	1.7974	1.1038	2.9402	2.6818
H11	2.1919	2.5635	3.7863	3.1555	2.7822	4.3408	3.7750	3.8254	3.5014	1.7942		1.7891	1.1071	2.4744	2.7440
H12	2.1958	3.1555	3.8288	2.6355	2.8142	3.8316	3.1560	2.6359	2.8179	1.7974	1.7891		1.1053	3.6210	3.4156
C13	1.5424	2.7822	3.4985	2.8142	2.5414	3.4939	2.7667	2.8060	2.5367	1.1038	1.1071	1.1053		2.6019	2.4515
H14	1.9755	2.4744	2.9402	3.6210	2.6018	3.4969	3.4970	4.1022	3.2212	2.9402	2.4744	3.6210	2.6019		0.9787
O15	1.4558	2.7440	2.6818	3.4156	2.4515	2.5984	2.5985	3.3460	2.3641	2.6818	2.7440	3.4156	2.4515	0.9787

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.566		C1	C5	H3	109.906
C1	C5	H4	110.978		C1	C9	H6	109.876
C1	C9	H7	109.877		C1	C9	H8	110.568
C1	C13	H10	109.907		C1	C13	H11	110.567
C1	C13	H12	110.979		C1	O15	H14	106.839
H2	C5	H3	108.485		H2	C5	H4	107.931
H3	C5	H4	108.906		C5	C1	C9	110.988
C5	C1	C13	110.946		C5	C1	O15	109.668
H6	C9	H7	108.490		H6	C9	H8	108.994
H7	C9	H8	108.996		C9	C1	C13	110.987
C9	C1	O15	104.381		H10	C13	H11	108.483
H10	C13	H12	108.904		H11	C13	H12	107.931
C13	C1	O15	109.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability