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

Vibrational Frequencies calculated at MP2/SDD

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

Geometric Data calculated at MP2/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-232.573083
Energy at 298.15K	-232.584115
HF Energy	-232.093258
Nuclear repulsion energy	195.261288

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/SDD

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	3624	3498	6.12
2	A	3144	3034	41.49
3	A	3137	3028	66.16
4	A	3130	3021	6.03
5	A	3130	3021	11.27
6	A	3112	3004	71.93
7	A	3104	2997	1.34
8	A	3027	2922	19.47
9	A	3013	2908	33.91
10	A	3010	2905	23.65
11	A	1551	1497	19.74
12	A	1540	1486	9.02
13	A	1536	1483	5.42
14	A	1528	1474	1.05
15	A	1524	1471	0.61
16	A	1515	1462	0.13
17	A	1466	1415	4.17
18	A	1443	1393	22.58
19	A	1441	1391	18.97
20	A	1379	1331	26.82
21	A	1299	1254	34.30
22	A	1260	1216	31.05
23	A	1164	1124	64.54
24	A	1073	1035	2.10
25	A	1054	1017	19.72
26	A	992	958	0.00
27	A	952	919	1.00
28	A	936	904	0.00
29	A	884	854	36.47
30	A	722	697	7.68
31	A	453	438	8.50
32	A	450	435	12.66
33	A	414	400	0.76
34	A	336	324	2.30
35	A	335	324	21.90
36	A	311	300	138.53
37	A	260	251	0.07
38	A	240	231	7.22
39	A	164	158	2.96

Unscaled Zero Point Vibrational Energy (zpe) 29824.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 28789.6 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/SDD

A	B	C
0.15027	0.14926	0.14447

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.000	-0.015
H2	-1.779	-1.288	-0.164
H3	-0.220	-2.177	-0.083
H4	-0.714	-1.352	-1.603
C5	-0.724	-1.287	-0.499
H6	1.995	-0.896	-0.005
H7	1.995	0.896	-0.005
H8	1.603	-0.000	-1.515
C9	1.499	-0.000	-0.415
H10	-0.220	2.177	-0.083
H11	-1.779	1.288	-0.164
H12	-0.714	1.353	-1.603
C13	-0.723	1.287	-0.499
H14	-0.872	0.000	1.853
O15	0.047	-0.000	1.492

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.2044	2.1894	2.2058	1.5557	2.1836	2.1837	2.1926	1.5474	2.1894	2.2044	2.2058	1.5557	2.0632	1.5073
H2	2.2044		1.7963	1.7915	1.1072	3.7977	4.3634	3.8626	3.5305	3.8004	2.5763	3.1904	2.8032	2.5592	2.7806
H3	2.1894	1.7963		1.7982	1.1038	2.5600	3.7888	3.1798	2.7933	4.3537	3.8004	3.8742	3.5251	2.9855	2.7000
H4	2.2058	1.7915	1.7982		1.1057	3.1782	3.8662	2.6837	2.8522	3.8742	3.1901	2.7048	2.8610	3.7145	3.4618
C5	1.5557	1.1072	1.1038	1.1057		2.7910	3.5217	2.8462	2.5695	3.5251	2.8032	2.8611	2.5743	2.6855	2.4927
H6	2.1836	3.7977	2.5600	3.1782	2.7910		1.7919	1.7996	1.1034	3.7888	4.3633	3.8661	3.5217	3.5321	2.6153
H7	2.1837	4.3634	3.7888	3.8662	3.5217	1.7919		1.7996	1.1034	2.5600	3.7977	3.1780	2.7909	3.5322	2.6154
H8	2.1926	3.8626	3.1798	2.6837	2.8462	1.7996	1.7996		1.1053	3.1801	3.8627	2.6837	2.8463	4.1798	3.3859
C9	1.5474	3.5305	2.7933	2.8522	2.5695	1.1034	1.1034	1.1053		2.7933	3.5305	2.8521	2.5695	3.2810	2.3968
H10	2.1894	3.8004	4.3537	3.8742	3.5251	3.7888	2.5600	3.1801	2.7933		1.7963	1.7982	1.1038	2.9854	2.6999
H11	2.2044	2.5763	3.8004	3.1901	2.8032	4.3633	3.7977	3.8627	3.5305	1.7963		1.7915	1.1072	2.5593	2.7807
H12	2.2058	3.1904	3.8742	2.7048	2.8611	3.8661	3.1780	2.6837	2.8521	1.7982	1.7915		1.1057	3.7146	3.4618
C13	1.5557	2.8032	3.5251	2.8610	2.5743	3.5217	2.7909	2.8463	2.5695	1.1038	1.1072	1.1057		2.6855	2.4927
H14	2.0632	2.5592	2.9855	3.7145	2.6855	3.5321	3.5322	4.1798	3.2810	2.9854	2.5593	3.7146	2.6855		0.9871
O15	1.5073	2.7806	2.7000	3.4618	2.4927	2.6153	2.6154	3.3859	2.3968	2.6999	2.7807	3.4618	2.4927	0.9871

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.620		C1	C5	H3	109.645
C1	C5	H4	110.812		C1	C9	H6	109.792
C1	C9	H7	109.793		C1	C9	H8	110.377
C1	C13	H10	109.645		C1	C13	H11	110.621
C1	C13	H12	110.812		C1	O15	H14	109.853
H2	C5	H3	108.668		H2	C5	H4	108.102
H3	C5	H4	108.940		C5	C1	C9	111.793
C5	C1	C13	111.654		C5	C1	O15	108.923
H6	C9	H7	108.583		H6	C9	H8	109.132
H7	C9	H8	109.132		C9	C1	C13	111.794
C9	C1	O15	103.361		H10	C13	H11	108.667
H10	C13	H12	108.938		H11	C13	H12	108.102
C13	C1	O15	108.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability