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

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-233.201204
Energy at 298.15K	-233.212427
Nuclear repulsion energy	200.277605

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/cc-pVTZ

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	3827	3634	18.41
2	A	3176	3015	34.91
3	A	3174	3014	25.63
4	A	3169	3009	3.82
5	A	3168	3008	3.69
6	A	3152	2993	44.25
7	A	3146	2987	2.01
8	A	3078	2922	9.80
9	A	3064	2910	22.13
10	A	3061	2907	14.62
11	A	1530	1453	9.95
12	A	1520	1443	3.73
13	A	1512	1435	3.09
14	A	1498	1422	0.05
15	A	1494	1419	0.03
16	A	1485	1410	0.03
17	A	1423	1351	5.17
18	A	1408	1337	35.35
19	A	1397	1326	20.64
20	A	1368	1299	18.04
21	A	1278	1214	16.50
22	A	1252	1189	40.53
23	A	1169	1110	59.14
24	A	1052	999	0.94
25	A	1036	983	9.48
26	A	958	910	0.00
27	A	956	908	35.66
28	A	940	893	1.30
29	A	926	880	0.04
30	A	766	727	2.62
31	A	463	440	11.43
32	A	456	433	9.22
33	A	410	389	0.19
34	A	341	324	14.29
35	A	339	322	1.14
36	A	305	289	65.83
37	A	281	267	0.07
38	A	263	249	19.82
39	A	202	192	1.88

Unscaled Zero Point Vibrational Energy (zpe) 30020.3 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 28504.2 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/cc-pVTZ

A	B	C
0.15845	0.15751	0.15213

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.000	0.015
H2	-1.733	-1.264	-0.216
H3	-0.201	-2.140	-0.103
H4	-0.639	-1.297	-1.598
C5	-0.683	-1.253	-0.511
H6	1.963	-0.883	0.058
H7	1.963	0.883	0.058
H8	1.602	-0.000	-1.434
C9	1.477	-0.000	-0.352
H10	-0.201	2.140	-0.103
H11	-1.733	1.265	-0.216
H12	-0.639	1.297	-1.598
C13	-0.682	1.253	-0.510
H14	-0.942	-0.000	1.718
O15	-0.017	-0.000	1.448

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1615	2.1532	2.1675	1.5225	2.1486	2.1486	2.1567	1.5174	2.1532	2.1615	2.1675	1.5225	1.9483	1.4336
H2	2.1615		1.7682	1.7638	1.0913	3.7256	4.2835	3.7693	3.4529	3.7350	2.5289	3.1096	2.7436	2.4416	2.7040
H3	2.1532	1.7682		1.7716	1.0885	2.5076	3.7215	3.0988	2.7309	4.2802	3.7351	3.7734	3.4510	2.9060	2.6498
H4	2.1675	1.7638	1.7716		1.0897	3.1118	3.7768	2.5942	2.7768	3.7734	3.1094	2.5933	2.7722	3.5734	3.3690
C5	1.5225	1.0913	1.0885	1.0897		2.7309	3.4474	2.7645	2.5017	3.4510	2.7436	2.7723	2.5057	2.5693	2.4185
H6	2.1486	3.7256	2.5076	3.1118	2.7309		1.7668	1.7711	1.0885	3.7215	4.2835	3.7768	3.4474	3.4603	2.5757
H7	2.1486	4.2835	3.7215	3.7768	3.4474	1.7668		1.7711	1.0885	2.5075	3.7256	3.1116	2.7308	3.4604	2.5757
H8	2.1567	3.7693	3.0988	2.5942	2.7645	1.7711	1.7711		1.0889	3.0989	3.7694	2.5942	2.7645	4.0506	3.3062
C9	1.5174	3.4529	2.7309	2.7768	2.5017	1.0885	1.0885	1.0889		2.7310	3.4529	2.7767	2.5017	3.1840	2.3401
H10	2.1532	3.7350	4.2802	3.7734	3.4510	3.7215	2.5075	3.0989	2.7310		1.7682	1.7716	1.0885	2.9060	2.6497
H11	2.1615	2.5289	3.7351	3.1094	2.7436	4.2835	3.7256	3.7694	3.4529	1.7682		1.7638	1.0913	2.4417	2.7040
H12	2.1675	3.1096	3.7734	2.5933	2.7723	3.7768	3.1116	2.5942	2.7767	1.7716	1.7638		1.0897	3.5735	3.3690
C13	1.5225	2.7436	3.4510	2.7722	2.5057	3.4474	2.7308	2.7645	2.5017	1.0885	1.0913	1.0897		2.5694	2.4185
H14	1.9483	2.4416	2.9060	3.5734	2.5693	3.4603	3.4604	4.0506	3.1840	2.9060	2.4417	3.5735	2.5694		0.9633
O15	1.4336	2.7040	2.6498	3.3690	2.4185	2.5757	2.5757	3.3062	2.3401	2.6497	2.7040	3.3690	2.4185	0.9633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	H2	110.490		C1	C5	H3	109.997
C1	C5	H4	111.066		C1	C9	H6	109.982
C1	C9	H7	109.983		C1	C9	H8	110.609
C1	C13	H10	109.997		C1	C13	H11	110.492
C1	C13	H12	111.067		C1	O15	H14	107.112
H2	C5	H3	108.427		H2	C5	H4	107.941
H3	C5	H4	108.846		C5	C1	C9	110.759
C5	C1	C13	110.751		C5	C1	O15	109.761
H6	C9	H7	108.496		H6	C9	H8	108.863
H7	C9	H8	108.864		C9	C1	C13	110.759
C9	C1	O15	104.891		H10	C13	H11	108.425
H10	C13	H12	108.844		H11	C13	H12	107.942
C13	C1	O15	109.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability