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

Vibrational Frequencies calculated at QCISD/3-21G

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-231.416604
Energy at 298.15K	-231.427854
HF Energy	-230.870458
Nuclear repulsion energy	196.812818

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 QCISD/3-21G

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	3448	3341	4.58
2	A	3113	3017	47.67
3	A	3111	3016	31.74
4	A	3105	3010	0.69
5	A	3105	3009	1.42
6	A	3085	2990	43.54
7	A	3079	2984	4.12
8	A	3037	2943	7.21
9	A	3020	2927	26.57
10	A	3015	2922	11.27
11	A	1591	1542	10.54
12	A	1578	1530	7.31
13	A	1575	1526	3.30
14	A	1566	1517	0.16
15	A	1562	1514	0.00
16	A	1554	1506	0.07
17	A	1483	1438	2.17
18	A	1458	1413	12.30
19	A	1458	1413	14.73
20	A	1415	1372	28.93
21	A	1292	1253	25.93
22	A	1287	1248	31.74
23	A	1194	1157	50.87
24	A	1088	1055	1.75
25	A	1070	1037	11.73
26	A	1009	977	0.01
27	A	940	911	0.34
28	A	928	900	27.59
29	A	927	899	0.46
30	A	721	698	1.97
31	A	443	429	10.20
32	A	439	426	10.52
33	A	398	386	0.55
34	A	346	336	107.09
35	A	342	331	2.79
36	A	336	326	22.23
37	A	274	266	0.06
38	A	266	258	0.31
39	A	225	218	1.85

Unscaled Zero Point Vibrational Energy (zpe) 29941.2 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 29019.0 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 QCISD/3-21G

A	B	C
0.15295	0.15173	0.14684

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.000	-0.000
H2	-1.773	-1.271	-0.152
H3	-0.222	-2.159	-0.071
H4	-0.710	-1.333	-1.587
C5	-0.724	-1.276	-0.489
H6	1.975	-0.893	-0.022
H7	1.976	0.891	-0.022
H8	1.565	-0.001	-1.525
C9	1.482	-0.001	-0.430
H10	-0.220	2.159	-0.071
H11	-1.772	1.273	-0.152
H12	-0.709	1.333	-1.587
C13	-0.723	1.277	-0.489
H14	-0.872	0.000	1.808
O15	0.068	0.000	1.479

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1876	2.1719	2.1906	1.5472	2.1666	2.1666	2.1841	1.5415	2.1719	2.1876	2.1906	1.5472	2.0084	1.4812
H2	2.1876		1.7888	1.7862	1.1018	3.7691	4.3295	3.8262	3.5047	3.7663	2.5437	3.1579	2.7764	2.5038	2.7683
H3	2.1719	1.7888		1.7942	1.0983	2.5365	3.7601	3.1571	2.7733	4.3186	3.7663	3.8382	3.4975	2.9356	2.6739
H4	2.1906	1.7862	1.7942		1.0989	3.1392	3.8224	2.6373	2.8141	3.8382	3.1578	2.6659	2.8309	3.6507	3.4325
C5	1.5472	1.1018	1.0983	1.0989		2.7659	3.4936	2.8176	2.5487	3.4975	2.7765	2.8310	2.5532	2.6325	2.4761
H6	2.1666	3.7691	2.5365	3.1392	2.7659		1.7841	1.7956	1.0981	3.7601	4.3295	3.8224	3.4936	3.5007	2.5864
H7	2.1666	4.3295	3.7601	3.8224	3.4936	1.7841		1.7956	1.0981	2.5365	3.7691	3.1391	2.7659	3.5007	2.5864
H8	2.1841	3.8262	3.1571	2.6373	2.8176	1.7956	1.7956		1.0986	3.1571	3.8262	2.6373	2.8176	4.1293	3.3569
C9	1.5415	3.5047	2.7733	2.8141	2.5487	1.0981	1.0981	1.0986		2.7733	3.5047	2.8140	2.5486	3.2480	2.3758
H10	2.1719	3.7663	4.3186	3.8382	3.4975	3.7601	2.5365	3.1571	2.7733		1.7888	1.7941	1.0983	2.9356	2.6739
H11	2.1876	2.5437	3.7663	3.1578	2.7765	4.3295	3.7691	3.8262	3.5047	1.7888		1.7862	1.1018	2.5038	2.7684
H12	2.1906	3.1579	3.8382	2.6659	2.8310	3.8224	3.1391	2.6373	2.8140	1.7941	1.7862		1.0989	3.6507	3.4325
C13	1.5472	2.7764	3.4975	2.8309	2.5532	3.4936	2.7659	2.8176	2.5486	1.0983	1.1018	1.0989		2.6325	2.4761
H14	2.0084	2.5038	2.9356	3.6507	2.6325	3.5007	3.5007	4.1293	3.2480	2.9356	2.5038	3.6507	2.6325		0.9958
O15	1.4812	2.7683	2.6739	3.4325	2.4761	2.5864	2.5864	3.3569	2.3758	2.6739	2.7684	3.4325	2.4761	0.9958

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.209		C1	C5	H3	109.189
C1	C5	H4	110.618		C1	C9	H6	109.173
C1	C9	H7	109.172		C1	C9	H8	110.514
C1	C13	H10	109.188		C1	C13	H11	110.212
C1	C13	H12	110.621		C1	O15	H14	106.704
H2	C5	H3	108.792		H2	C5	H4	108.517
H3	C5	H4	109.487		C5	C1	C9	111.208
C5	C1	C13	111.202		C5	C1	O15	109.676
H6	C9	H7	108.652		H6	C9	H8	109.648
H7	C9	H8	109.651		C9	C1	C13	111.208
C9	C1	O15	103.601		H10	C13	H11	108.788
H10	C13	H12	109.484		H11	C13	H12	108.517
C13	C1	O15	109.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability