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

Vibrational Frequencies calculated at MP2/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-233.041107
Energy at 298.15K	-233.052406
HF Energy	-232.220603
Nuclear repulsion energy	199.776294

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 MP2/6-311G**

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	3871	3679	16.24
2	A	3177	3018	44.65
3	A	3175	3017	30.72
4	A	3170	3012	3.18
5	A	3169	3011	2.64
6	A	3152	2995	50.80
7	A	3146	2989	2.47
8	A	3077	2924	9.15
9	A	3064	2911	24.97
10	A	3060	2908	15.84
11	A	1536	1459	9.46
12	A	1526	1450	5.08
13	A	1517	1441	2.95
14	A	1504	1429	0.09
15	A	1498	1423	0.00
16	A	1490	1416	0.03
17	A	1438	1367	4.13
18	A	1424	1353	34.62
19	A	1412	1341	20.40
20	A	1384	1315	19.86
21	A	1290	1226	18.28
22	A	1271	1208	41.74
23	A	1189	1130	58.00
24	A	1060	1007	1.16
25	A	1044	992	8.95
26	A	968	920	0.01
27	A	968	920	32.82
28	A	949	902	1.20
29	A	933	886	0.00
30	A	770	732	2.25
31	A	475	451	19.24
32	A	467	444	10.38
33	A	416	396	0.23
34	A	347	330	23.50
35	A	346	329	1.17
36	A	318	302	71.59
37	A	287	273	0.02
38	A	272	259	4.82
39	A	195	186	1.98

Unscaled Zero Point Vibrational Energy (zpe) 30176.3 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28673.5 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 MP2/6-311G**

A	B	C
0.15793	0.15697	0.15092

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.015
H2	1.739	1.266	-0.216
H3	0.202	2.146	-0.095
H4	0.638	1.307	-1.605
C5	0.683	1.258	-0.512
H6	-1.969	0.887	0.070
H7	-1.969	-0.888	0.069
H8	-1.616	0.000	-1.433
C9	-1.485	-0.000	-0.347
H10	0.202	-2.146	-0.095
H11	1.739	-1.265	-0.216
H12	0.638	-1.308	-1.605
C13	0.683	-1.258	-0.512
H14	0.953	0.000	1.696
O15	0.024	0.000	1.447

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1679	2.1593	2.1786	1.5281	2.1551	2.1551	2.1654	1.5227	2.1593	2.1679	2.1786	1.5281	1.9362	1.4324
H2	2.1679		1.7756	1.7730	1.0964	3.7383	4.2974	3.7870	3.4661	3.7440	2.5310	3.1245	2.7513	2.4239	2.7028
H3	2.1593	1.7756		1.7817	1.0934	2.5153	3.7346	3.1154	2.7419	4.2929	3.7440	3.7948	3.4634	2.8946	2.6484
H4	2.1786	1.7730	1.7817		1.0946	3.1267	3.7970	2.6114	2.7924	3.7947	3.1243	2.6149	2.7886	3.5646	3.3759
C5	1.5281	1.0964	1.0934	1.0946		2.7408	3.4608	2.7783	2.5124	3.4634	2.7512	2.7887	2.5157	2.5560	2.4194
H6	2.1551	3.7383	2.5153	3.1267	2.7408		1.7751	1.7807	1.0935	3.7345	4.2974	3.7970	3.4608	3.4604	2.5804
H7	2.1551	4.2974	3.7346	3.7970	3.4608	1.7751		1.7807	1.0935	2.5152	3.7383	3.1265	2.7407	3.4605	2.5805
H8	2.1654	3.7870	3.1154	2.6114	2.7783	1.7807	1.7807		1.0939	3.1156	3.7870	2.6114	2.7784	4.0494	3.3145
C9	1.5227	3.4661	2.7419	2.7924	2.5124	1.0935	1.0935	1.0939		2.7420	3.4661	2.7924	2.5124	3.1816	2.3446
H10	2.1593	3.7440	4.2929	3.7947	3.4634	3.7345	2.5152	3.1156	2.7420		1.7755	1.7817	1.0934	2.8946	2.6484
H11	2.1679	2.5310	3.7440	3.1243	2.7512	4.2974	3.7383	3.7870	3.4661	1.7755		1.7730	1.0964	2.4241	2.7029
H12	2.1786	3.1245	3.7948	2.6149	2.7887	3.7970	3.1265	2.6114	2.7924	1.7817	1.7730		1.0946	3.5647	3.3759
C13	1.5281	2.7513	3.4634	2.7886	2.5157	3.4608	2.7407	2.7784	2.5124	1.0934	1.0964	1.0946		2.5560	2.4194
H14	1.9362	2.4239	2.8946	3.5646	2.5560	3.4604	3.4605	4.0494	3.1816	2.8946	2.4241	3.5647	2.5560		0.9618
O15	1.4324	2.7028	2.6484	3.3759	2.4194	2.5804	2.5805	3.3145	2.3446	2.6484	2.7029	3.3759	2.4194	0.9618

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.302		C1	C5	H3	109.796
C1	C5	H4	111.257		C1	C9	H6	109.835
C1	C9	H7	109.836		C1	C9	H8	110.632
C1	C13	H10	109.795		C1	C13	H11	110.303
C1	C13	H12	111.258		C1	O15	H14	106.271
H2	C5	H3	108.350		H2	C5	H4	108.036
H3	C5	H4	109.031		C5	C1	C9	110.877
C5	C1	C13	110.801		C5	C1	O15	109.575
H6	C9	H7	108.517		H6	C9	H8	108.990
H7	C9	H8	108.991		C9	C1	C13	110.877
C9	C1	O15	104.969		H10	C13	H11	108.348
H10	C13	H12	109.029		H11	C13	H12	108.036
C13	C1	O15	109.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability