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

Vibrational Frequencies calculated at MP2/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-44.206368
Energy at 298.15K	-44.217617
HF Energy	-43.480632
Nuclear repulsion energy	115.147035

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-121G*

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	3756	3579	10.59
2	A	3173	3023	37.25
3	A	3172	3022	56.48
4	A	3165	3016	2.60
5	A	3165	3016	5.30
6	A	3146	2998	64.11
7	A	3139	2991	2.17
8	A	3067	2923	11.29
9	A	3053	2909	30.55
10	A	3049	2905	18.92
11	A	1553	1480	11.17
12	A	1543	1470	5.96
13	A	1535	1462	3.61
14	A	1521	1449	0.11
15	A	1516	1444	0.06
16	A	1507	1436	0.10
17	A	1458	1390	3.76
18	A	1443	1375	33.71
19	A	1434	1366	21.87
20	A	1389	1324	28.43
21	A	1297	1235	17.99
22	A	1265	1205	42.15
23	A	1185	1129	60.94
24	A	1067	1017	1.37
25	A	1050	1001	13.35
26	A	970	925	0.00
27	A	955	910	16.16
28	A	950	905	21.68
29	A	936	892	0.00
30	A	761	725	3.22
31	A	467	444	14.50
32	A	461	440	11.47
33	A	416	396	0.35
34	A	347	331	12.27
35	A	347	331	1.38
36	A	304	290	101.44
37	A	286	273	0.02
38	A	273	260	5.36
39	A	199	190	5.31

Unscaled Zero Point Vibrational Energy (zpe) 30159.4 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 28735.9 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 MP2/CEP-121G*

A	B	C
0.15577	0.15474	0.14905

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	-0.000	0.012
H2	-1.727	-1.276	-0.294
H3	-0.193	-2.155	-0.105
H4	-0.565	-1.317	-1.634
C5	-0.658	-1.266	-0.543
H6	1.977	-0.889	0.169
H7	1.978	0.888	0.169
H8	1.704	-0.000	-1.351
C9	1.515	-0.000	-0.272
H10	-0.192	2.155	-0.104
H11	-1.727	1.277	-0.294
H12	-0.565	1.317	-1.634
C13	-0.657	1.266	-0.543
H14	-1.033	0.000	1.684
O15	-0.083	0.000	1.463

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1781	2.1676	2.1852	1.5352	2.1635	2.1635	2.1735	1.5300	2.1676	2.1781	2.1852	1.5352	1.9714	1.4542
H2	2.1781		1.7787	1.7743	1.0982	3.7535	4.3157	3.8106	3.4840	3.7636	2.5525	3.1421	2.7692	2.4537	2.7232
H3	2.1676	1.7787		1.7832	1.0949	2.5269	3.7478	3.1295	2.7540	4.3097	3.7636	3.8123	3.4799	2.9238	2.6668
H4	2.1852	1.7743	1.7832		1.0964	3.1463	3.8185	2.6389	2.8132	3.8122	3.1420	2.6344	2.8056	3.6001	3.3995
C5	1.5352	1.0982	1.0949	1.0964		2.7554	3.4774	2.7990	2.5286	3.4799	2.7692	2.8057	2.5317	2.5884	2.4400
H6	2.1635	3.7535	2.5269	3.1463	2.7554		1.7774	1.7823	1.0949	3.7478	4.3157	3.8185	3.4774	3.4853	2.5905
H7	2.1635	4.3157	3.7478	3.8185	3.4774	1.7774		1.7823	1.0949	2.5269	3.7535	3.1461	2.7554	3.4854	2.5906
H8	2.1735	3.8106	3.1295	2.6389	2.7990	1.7823	1.7823		1.0956	3.1296	3.8106	2.6389	2.7990	4.0872	3.3340
C9	1.5300	3.4840	2.7540	2.8132	2.5286	1.0949	1.0949	1.0956		2.7541	3.4840	2.8131	2.5286	3.2120	2.3589
H10	2.1676	3.7636	4.3097	3.8122	3.4799	3.7478	2.5269	3.1296	2.7541		1.7787	1.7832	1.0949	2.9237	2.6668
H11	2.1781	2.5525	3.7636	3.1420	2.7692	4.3157	3.7535	3.8106	3.4840	1.7787		1.7743	1.0982	2.4538	2.7233
H12	2.1852	3.1421	3.8123	2.6344	2.8057	3.8185	3.1461	2.6389	2.8131	1.7832	1.7743		1.0964	3.6001	3.3995
C13	1.5352	2.7692	3.4799	2.8056	2.5317	3.4774	2.7554	2.7990	2.5286	1.0949	1.0982	1.0964		2.5884	2.4400
H14	1.9714	2.4537	2.9238	3.6001	2.5884	3.4853	3.4854	4.0872	3.2120	2.9237	2.4538	3.6001	2.5884		0.9750
O15	1.4542	2.7232	2.6668	3.3995	2.4400	2.5905	2.5906	3.3340	2.3589	2.6668	2.7233	3.3995	2.4400	0.9750

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.505		C1	C5	H3	109.867
C1	C5	H4	111.170		C1	C9	H6	109.910
C1	C9	H7	109.911		C1	C9	H8	110.657
C1	C13	H10	109.868		C1	C13	H11	110.507
C1	C13	H12	111.171		C1	O15	H14	106.828
H2	C5	H3	108.401		H2	C5	H4	107.896
H3	C5	H4	108.928		C5	C1	C9	111.165
C5	C1	C13	111.084		C5	C1	O15	109.384
H6	C9	H7	108.515		H6	C9	H8	108.901
H7	C9	H8	108.902		C9	C1	C13	111.165
C9	C1	O15	104.432		H10	C13	H11	108.399
H10	C13	H12	108.926		H11	C13	H12	107.897
C13	C1	O15	109.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability