CCCBDB calculation results Page

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-233.539987
Energy at 298.15K	-233.551101
Nuclear repulsion energy	200.075259

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3598	7.23
2	A	3174	3013	46.27
3	A	3172	3011	32.65
4	A	3167	3006	7.61
5	A	3166	3005	5.71
6	A	3144	2985	56.44
7	A	3139	2980	3.30
8	A	3087	2930	9.73
9	A	3069	2913	31.84
10	A	3064	2909	17.34
11	A	1543	1465	7.48
12	A	1534	1456	5.03
13	A	1525	1448	2.31
14	A	1512	1435	0.06
15	A	1508	1432	0.04
16	A	1500	1424	0.03
17	A	1447	1373	4.57
18	A	1432	1359	33.83
19	A	1420	1348	16.21
20	A	1387	1316	26.80
21	A	1284	1219	24.35
22	A	1269	1205	58.08
23	A	1178	1118	61.55
24	A	1054	1001	1.50
25	A	1038	985	10.54
26	A	965	916	32.20
27	A	962	913	0.00
28	A	937	890	0.69
29	A	924	877	0.16
30	A	767	728	1.74
31	A	459	436	15.31
32	A	450	427	10.18
33	A	401	380	0.28
34	A	335	318	25.41
35	A	330	314	0.92
36	A	308	292	83.31
37	A	270	256	0.06
38	A	257	244	3.26
39	A	203	192	2.83

Unscaled Zero Point Vibrational Energy (zpe) 30084.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 28559.1 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 B1B95/6-31G*

A	B	C
0.15850	0.15761	0.15126

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.000	0.016
H2	1.740	1.268	-0.216
H3	0.206	2.147	-0.095
H4	0.642	1.311	-1.599
C5	0.684	1.256	-0.508
H6	-1.970	0.885	0.061
H7	-1.970	-0.885	0.061
H8	-1.612	-0.000	-1.436
C9	-1.480	-0.000	-0.352
H10	0.206	-2.147	-0.095
H11	1.740	-1.268	-0.216
H12	0.642	-1.311	-1.599
C13	0.684	-1.256	-0.508
H14	0.944	0.000	1.713
O15	0.017	-0.000	1.442

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1699	2.1601	2.1788	1.5256	2.1550	2.1550	2.1657	1.5199	2.1601	2.1699	2.1788	1.5256	1.9443	1.4255
H2	2.1699		1.7721	1.7662	1.0955	3.7401	4.2982	3.7859	3.4635	3.7456	2.5361	3.1255	2.7513	2.4414	2.7063
H3	2.1601	1.7721		1.7750	1.0922	2.5205	3.7349	3.1165	2.7419	4.2938	3.7456	3.7959	3.4609	2.9021	2.6469
H4	2.1788	1.7662	1.7750		1.0933	3.1242	3.7947	2.6129	2.7890	3.7959	3.1256	2.6220	2.7894	3.5744	3.3696
C5	1.5256	1.0955	1.0922	1.0933		2.7397	3.4568	2.7769	2.5071	3.4609	2.7514	2.7894	2.5117	2.5643	2.4130
H6	2.1550	3.7401	2.5205	3.1242	2.7397		1.7692	1.7753	1.0922	3.7349	4.2982	3.7947	3.4568	3.4649	2.5764
H7	2.1550	4.2982	3.7349	3.7947	3.4568	1.7692		1.7753	1.0922	2.5204	3.7401	3.1243	2.7397	3.4649	2.5763
H8	2.1657	3.7859	3.1165	2.6129	2.7769	1.7753	1.7753		1.0923	3.1164	3.7859	2.6129	2.7769	4.0559	3.3068
C9	1.5199	3.4635	2.7419	2.7890	2.5071	1.0922	1.0922	1.0923		2.7419	3.4635	2.7891	2.5071	3.1844	2.3362
H10	2.1601	3.7456	4.2938	3.7959	3.4609	3.7349	2.5204	3.1164	2.7419		1.7721	1.7750	1.0922	2.9022	2.6469
H11	2.1699	2.5361	3.7456	3.1256	2.7514	4.2982	3.7401	3.7859	3.4635	1.7721		1.7662	1.0955	2.4413	2.7062
H12	2.1788	3.1255	3.7959	2.6220	2.7894	3.7947	3.1243	2.6129	2.7891	1.7750	1.7662		1.0933	3.5744	3.3696
C13	1.5256	2.7513	3.4609	2.7894	2.5117	3.4568	2.7397	2.7769	2.5071	1.0922	1.0955	1.0933		2.5643	2.4130
H14	1.9443	2.4414	2.9021	3.5744	2.5643	3.4649	3.4649	4.0559	3.1844	2.9022	2.4413	3.5744	2.5643		0.9662
O15	1.4255	2.7063	2.6469	3.3696	2.4130	2.5764	2.5763	3.3068	2.3362	2.6469	2.7062	3.3696	2.4130	0.9662

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	110.689	C1	C5	H3	110.110
C1	C5	H4	111.533	C1	C9	H6	110.103
C1	C9	H7	110.103	C1	C9	H8	110.947
C1	C13	H10	110.111	C1	C13	H11	110.689
C1	C13	H12	111.533	C1	O15	H14	107.198
H2	C5	H3	108.192	H2	C5	H4	107.594
H3	C5	H4	108.615	C5	C1	C9	110.819
C5	C1	C13	110.811	C5	C1	O15	109.654
H6	C9	H7	108.185	H6	C9	H8	108.719
H7	C9	H8	108.719	C9	C1	C13	110.819
C9	C1	O15	104.920	H10	C13	H11	108.192
H10	C13	H12	108.615	H11	C13	H12	107.594
C13	C1	O15	109.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.234
2	H	0.145
3	H	0.173
4	H	0.158
5	C	-0.486
6	H	0.171
7	H	0.171
8	H	0.154
9	C	-0.474
10	H	0.173
11	H	0.145
12	H	0.158
13	C	-0.486
14	H	0.395
15	O	-0.633

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

	x	y	z	Total
	1.219	0.000	-0.913	1.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.128	0.000	2.835
y	0.000	-32.939	0.000
z	2.835	0.000	-33.815

Traceless
	x	y	z
x	2.248	0.000	2.835
y	0.000	-0.467	0.000
z	2.835	0.000	-1.781

Polar
3z²-r²	-3.563
x²-y²	1.810
xy	0.000
xz	2.835
yz	0.000

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

	x	y	z
x	7.185	0.000	0.157
y	0.000	6.835	0.000
z	0.157	0.000	6.765

<r²> (average value of r²) Å²

<r²>	124.415
(<r²>)^1/2	11.154

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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