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

Vibrational Frequencies calculated at CISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-232.791236
Energy at 298.15K	-232.802744
HF Energy	-232.153025
Nuclear repulsion energy	200.310412

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 CISD/6-31G*

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	3916	3626	16.52
2	A	3253	3012	36.66
3	A	3252	3011	57.01
4	A	3245	3004	4.45
5	A	3244	3004	1.59
6	A	3227	2987	58.61
7	A	3219	2981	2.72
8	A	3168	2933	6.28
9	A	3153	2919	32.36
10	A	3148	2914	15.06
11	A	1613	1493	7.10
12	A	1602	1483	4.52
13	A	1595	1476	2.13
14	A	1582	1465	0.02
15	A	1580	1462	0.05
16	A	1571	1454	0.03
17	A	1526	1413	4.25
18	A	1511	1399	32.45
19	A	1501	1390	17.22
20	A	1454	1346	31.65
21	A	1353	1253	22.06
22	A	1346	1246	59.51
23	A	1236	1144	64.81
24	A	1111	1028	1.79
25	A	1093	1012	13.39
26	A	1014	939	32.09
27	A	1014	938	0.00
28	A	989	916	0.11
29	A	976	904	0.01
30	A	794	735	2.56
31	A	490	454	13.31
32	A	484	449	10.06
33	A	436	404	0.51
34	A	361	334	22.59
35	A	358	331	1.48
36	A	336	311	103.49
37	A	296	274	0.05
38	A	287	266	2.31
39	A	231	213	2.95

Unscaled Zero Point Vibrational Energy (zpe) 31282.1 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 28961.0 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 CISD/6-31G*

A	B	C
0.15872	0.15794	0.15146

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.014
H2	1.734	1.270	-0.218
H3	0.203	2.142	-0.098
H4	0.638	1.308	-1.597
C5	0.682	1.256	-0.510
H6	-1.966	0.882	0.068
H7	-1.966	-0.882	0.068
H8	-1.617	-0.000	-1.427
C9	-1.481	-0.000	-0.346
H10	0.203	-2.142	-0.098
H11	1.734	-1.270	-0.218
H12	0.638	-1.308	-1.597
C13	0.682	-1.256	-0.510
H14	0.943	0.000	1.721
O15	0.024	0.000	1.439

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1656	2.1555	2.1729	1.5247	2.1507	2.1507	2.1623	1.5193	2.1555	2.1656	2.1729	1.5247	1.9524	1.4252
H2	2.1656		1.7659	1.7620	1.0915	3.7309	4.2894	3.7821	3.4589	3.7420	2.5400	3.1224	2.7518	2.4486	2.6985
H3	2.1555	1.7659		1.7701	1.0884	2.5143	3.7254	3.1095	2.7364	4.2850	3.7420	3.7871	3.4568	2.9063	2.6430
H4	2.1729	1.7620	1.7701		1.0895	3.1206	3.7884	2.6131	2.7872	3.7871	3.1224	2.6159	2.7855	3.5796	3.3628
C5	1.5247	1.0915	1.0884	1.0895		2.7362	3.4522	2.7760	2.5068	3.4568	2.7518	2.7855	2.5123	2.5734	2.4104
H6	2.1507	3.7309	2.5143	3.1206	2.7362		1.7636	1.7703	1.0883	3.7254	4.2894	3.7884	3.4522	3.4598	2.5719
H7	2.1507	4.2894	3.7254	3.7884	3.4522	1.7636		1.7703	1.0883	2.5143	3.7309	3.1206	2.7362	3.4599	2.5719
H8	2.1623	3.7821	3.1095	2.6131	2.7760	1.7703	1.7703		1.0891	3.1095	3.7821	2.6131	2.7760	4.0574	3.3023
C9	1.5193	3.4589	2.7364	2.7872	2.5068	1.0883	1.0883	1.0891		2.7364	3.4589	2.7872	2.5068	3.1857	2.3347
H10	2.1555	3.7420	4.2850	3.7871	3.4568	3.7254	2.5143	3.1095	2.7364		1.7659	1.7701	1.0884	2.9063	2.6430
H11	2.1656	2.5400	3.7420	3.1224	2.7518	4.2894	3.7309	3.7821	3.4589	1.7659		1.7620	1.0915	2.4486	2.6985
H12	2.1729	3.1224	3.7871	2.6159	2.7855	3.7884	3.1206	2.6131	2.7872	1.7701	1.7620		1.0895	3.5796	3.3628
C13	1.5247	2.7518	3.4568	2.7855	2.5123	3.4522	2.7362	2.7760	2.5068	1.0884	1.0915	1.0895		2.5734	2.4104
H14	1.9524	2.4486	2.9063	3.5796	2.5734	3.4598	3.4599	4.0574	3.1857	2.9063	2.4486	3.5796	2.5734		0.9617
O15	1.4252	2.6985	2.6430	3.3628	2.4104	2.5719	2.5719	3.3023	2.3347	2.6430	2.6985	3.3628	2.4104	0.9617

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.650		C1	C5	H3	110.028
C1	C5	H4	111.352		C1	C9	H6	110.032
C1	C9	H7	110.032		C1	C9	H8	110.906
C1	C13	H10	110.028		C1	C13	H11	110.650
C1	C13	H12	111.352		C1	O15	H14	108.192
H2	C5	H3	108.206		H2	C5	H4	107.781
H3	C5	H4	108.731		C5	C1	C9	110.878
C5	C1	C13	110.943		C5	C1	O15	109.547
H6	C9	H7	108.246		H6	C9	H8	108.782
H7	C9	H8	108.782		C9	C1	C13	110.878
C9	C1	O15	104.866		H10	C13	H11	108.206
H10	C13	H12	108.731		H11	C13	H12	107.781
C13	C1	O15	109.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability