CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-233.549450
Energy at 298.15K	-233.560398
Nuclear repulsion energy	196.949990

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3604	2.92
2	A	3039	3044	48.65
3	A	3035	3040	41.45
4	A	3029	3034	11.93
5	A	3027	3032	4.26
6	A	3008	3013	65.12
7	A	3000	3005	2.96
8	A	2962	2967	10.03
9	A	2945	2949	35.86
10	A	2939	2943	21.01
11	A	1447	1449	5.20
12	A	1438	1440	4.60
13	A	1427	1430	2.03
14	A	1415	1418	0.17
15	A	1410	1412	0.02
16	A	1401	1403	0.01
17	A	1367	1369	1.59
18	A	1347	1349	23.87
19	A	1337	1339	6.92
20	A	1319	1321	25.57
21	A	1205	1207	26.07
22	A	1176	1178	38.31
23	A	1124	1126	48.81
24	A	1001	1002	1.36
25	A	986	987	6.91
26	A	920	921	0.00
27	A	890	891	10.36
28	A	877	879	31.17
29	A	872	874	0.09
30	A	722	723	2.13
31	A	448	448	10.52
32	A	444	445	7.91
33	A	401	402	0.31
34	A	329	330	25.71
35	A	327	328	1.06
36	A	307	307	61.06
37	A	260	260	0.03
38	A	247	247	3.28
39	A	186	186	1.55

Unscaled Zero Point Vibrational Energy (zpe) 28604.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 28650.7 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 BLYP/cc-pVDZ

A	B	C
0.15356	0.15260	0.14664

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.012
H2	1.771	1.284	-0.198
H3	0.218	2.180	-0.088
H4	0.676	1.340	-1.614
C5	0.703	1.275	-0.506
H6	-2.001	0.896	0.033
H7	-2.001	-0.897	0.033
H8	-1.619	-0.000	-1.481
C9	-1.496	-0.000	-0.379
H10	0.220	-2.180	-0.088
H11	1.771	-1.283	-0.198
H12	0.676	-1.339	-1.614
C13	0.704	-1.275	-0.506
H14	0.930	0.000	1.749
O15	-0.009	-0.000	1.468

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.2012	2.1934	2.2134	1.5474	2.1880	2.1880	2.1983	1.5416	2.1934	2.2012	2.2134	1.5474	1.9728	1.4565
H2	2.2012		1.7954	1.7906	1.1113	3.7986	4.3624	3.8453	3.5148	3.7966	2.5670	3.1754	2.7892	2.4787	2.7552
H3	2.1934	1.7954		1.8005	1.1080	2.5671	3.7952	3.1731	2.7888	4.3594	3.7966	3.8627	3.5132	2.9379	2.6879
H4	2.2134	1.7906	1.8005		1.1099	3.1738	3.8567	2.6608	2.8347	3.8626	3.1753	2.6789	2.8393	3.6283	3.4293
C5	1.5474	1.1113	1.1080	1.1099		2.7831	3.5093	2.8229	2.5452	3.5132	2.7892	2.8394	2.5496	2.6000	2.4554
H6	2.1880	3.7986	2.5671	3.1738	2.7831		1.7925	1.7999	1.1081	3.7952	4.3624	3.8567	3.5093	3.5125	2.6134
H7	2.1880	4.3624	3.7952	3.8567	3.5093	1.7925		1.7999	1.1081	2.5671	3.7986	3.1737	2.7830	3.5125	2.6135
H8	2.1983	3.8453	3.1731	2.6608	2.8229	1.7999	1.7999		1.1081	3.1733	3.8453	2.6608	2.8230	4.1144	3.3597
C9	1.5416	3.5148	2.7888	2.8347	2.5452	1.1081	1.1081	1.1081		2.7889	3.5148	2.8347	2.5452	3.2273	2.3715
H10	2.1934	3.7966	4.3594	3.8626	3.5132	3.7952	2.5671	3.1733	2.7889		1.7954	1.8005	1.1080	2.9378	2.6879
H11	2.2012	2.5670	3.7966	3.1753	2.7892	4.3624	3.7986	3.8453	3.5148	1.7954		1.7906	1.1113	2.4787	2.7553
H12	2.2134	3.1754	3.8627	2.6789	2.8394	3.8567	3.1737	2.6608	2.8347	1.8005	1.7906		1.1099	3.6282	3.4293
C13	1.5474	2.7892	3.5132	2.8393	2.5496	3.5093	2.7830	2.8230	2.5452	1.1080	1.1113	1.1099		2.6000	2.4554
H14	1.9728	2.4787	2.9379	3.6283	2.6000	3.5125	3.5125	4.1144	3.2273	2.9378	2.4787	3.6282	2.6000		0.9802
O15	1.4565	2.7552	2.6879	3.4293	2.4554	2.6134	2.6135	3.3597	2.3715	2.6879	2.7553	3.4293	2.4554	0.9802

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.701	C1	C5	H3	110.290
C1	C5	H4	111.748	C1	C9	H6	110.257
C1	C9	H7	110.258	C1	C9	H8	111.070
C1	C13	H10	110.290	C1	C13	H11	110.701
C1	C13	H12	111.748	C1	O15	H14	106.480
H2	C5	H3	107.996	H2	C5	H4	107.437
H3	C5	H4	108.539	C5	C1	C9	110.970
C5	C1	C13	110.942	C5	C1	O15	109.617
H6	C9	H7	107.959	H6	C9	H8	108.608
H7	C9	H8	108.608	C9	C1	C13	110.970
C9	C1	O15	104.528	H10	C13	H11	107.996
H10	C13	H12	108.539	H11	C13	H12	107.437
C13	C1	O15	109.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	H	-0.015
3	H	0.003
4	H	-0.002
5	C	0.082
6	H	0.002
7	H	0.002
8	H	-0.003
9	C	0.095
10	H	0.003
11	H	-0.015
12	H	-0.002
13	C	0.082
14	H	0.122
15	O	-0.237

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.096	0.000	-0.740	1.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.214	0.000	2.602
y	0.000	-33.835	0.001
z	2.602	0.001	-34.277

Traceless
	x	y	z
x	1.842	0.000	2.602
y	0.000	-0.590	0.001
z	2.602	0.001	-1.252

Polar
3z²-r²	-2.504
x²-y²	1.621
xy	0.000
xz	2.602
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.101	0.001	0.167
y	0.001	7.812	0.001
z	0.167	0.001	7.493

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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