CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-232.266731
Energy at 298.15K	-232.277855
Nuclear repulsion energy	198.696389

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3355	1.82
2	A	3165	3028	37.47
3	A	3163	3026	26.60
4	A	3157	3021	4.50
5	A	3156	3019	3.34
6	A	3133	2998	43.18
7	A	3127	2992	3.19
8	A	3080	2946	7.66
9	A	3059	2927	26.08
10	A	3055	2923	12.11
11	A	1574	1506	13.68
12	A	1559	1492	9.56
13	A	1553	1486	4.51
14	A	1542	1475	0.24
15	A	1537	1471	0.05
16	A	1527	1460	0.14
17	A	1462	1398	4.90
18	A	1435	1373	29.19
19	A	1434	1372	22.22
20	A	1399	1338	25.34
21	A	1287	1231	34.61
22	A	1269	1214	40.31
23	A	1174	1124	66.07
24	A	1072	1026	1.50
25	A	1052	1006	12.79
26	A	992	949	0.01
27	A	944	904	2.34
28	A	936	896	29.35
29	A	931	891	0.00
30	A	744	712	2.38
31	A	428	410	11.66
32	A	427	409	10.79
33	A	385	369	0.42
34	A	336	322	67.51
35	A	331	317	2.36
36	A	321	307	58.67
37	A	267	255	0.04
38	A	259	247	0.96
39	A	208	199	2.65

Unscaled Zero Point Vibrational Energy (zpe) 29993.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28694.5 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 B1B95/3-21G

A	B	C
0.15609	0.15468	0.15016

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.000	0.005
H2	1.761	1.258	-0.150
H3	0.219	2.142	-0.072
H4	0.705	1.316	-1.575
C5	0.716	1.260	-0.483
H6	-1.959	0.886	-0.029
H7	-1.959	-0.887	-0.029
H8	-1.539	-0.000	-1.521
C9	-1.463	-0.000	-0.431
H10	0.219	-2.142	-0.072
H11	1.761	-1.258	-0.150
H12	0.705	-1.316	-1.575
C13	0.716	-1.260	-0.483
H14	0.863	0.000	1.796
O15	-0.073	-0.000	1.466

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1705	2.1550	2.1742	1.5303	2.1488	2.1488	2.1666	1.5246	2.1550	2.1705	2.1742	1.5303	1.9891	1.4631
H2	2.1705		1.7791	1.7746	1.0964	3.7397	4.2948	3.7884	3.4712	3.7341	2.5156	3.1255	2.7465	2.4850	2.7489
H3	2.1550	1.7791		1.7834	1.0928	2.5141	3.7306	3.1276	2.7469	4.2846	3.7341	3.8019	3.4634	2.9144	2.6533
H4	2.1742	1.7746	1.7834		1.0936	3.1097	3.7862	2.6020	2.7816	3.8019	3.1255	2.6313	2.7981	3.6226	3.4041
C5	1.5303	1.0964	1.0928	1.0936		2.7387	3.4597	2.7844	2.5174	3.4634	2.7465	2.7981	2.5208	2.6088	2.4519
H6	2.1488	3.7397	2.5141	3.1097	2.7387		1.7730	1.7857	1.0927	3.7306	4.2948	3.7862	3.4597	3.4756	2.5646
H7	2.1488	4.2948	3.7306	3.7862	3.4597	1.7730		1.7857	1.0927	2.5141	3.7397	3.1097	2.7387	3.4756	2.5646
H8	2.1666	3.7884	3.1276	2.6020	2.7844	1.7857	1.7857		1.0928	3.1276	3.7883	2.6020	2.7844	4.0960	3.3280
C9	1.5246	3.4712	2.7469	2.7816	2.5174	1.0927	1.0927	1.0928		2.7469	3.4712	2.7816	2.5174	3.2203	2.3518
H10	2.1550	3.7341	4.2846	3.8019	3.4634	3.7306	2.5141	3.1276	2.7469		1.7791	1.7834	1.0928	2.9144	2.6533
H11	2.1705	2.5156	3.7341	3.1255	2.7465	4.2948	3.7397	3.7883	3.4712	1.7791		1.7746	1.0964	2.4850	2.7489
H12	2.1742	3.1255	3.8019	2.6313	2.7981	3.7862	3.1097	2.6020	2.7816	1.7834	1.7746		1.0936	3.6226	3.4040
C13	1.5303	2.7465	3.4634	2.7981	2.5208	3.4597	2.7387	2.7844	2.5174	1.0928	1.0964	1.0936		2.6088	2.4519
H14	1.9891	2.4850	2.9144	3.6226	2.6088	3.4756	3.4756	4.0960	3.2203	2.9144	2.4850	3.6226	2.6088		0.9926
O15	1.4631	2.7489	2.6533	3.4041	2.4519	2.5646	2.5646	3.3280	2.3518	2.6533	2.7489	3.4040	2.4519	0.9926

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	110.356	C1	C5	H3	109.342
C1	C5	H4	110.816	C1	C9	H6	109.258
C1	C9	H7	109.257	C1	C9	H8	110.655
C1	C13	H10	109.343	C1	C13	H11	110.355
C1	C13	H12	110.816	C1	O15	H14	106.615
H2	C5	H3	108.721	H2	C5	H4	108.260
H3	C5	H4	109.305	C5	C1	C9	110.982
C5	C1	C13	110.899	C5	C1	O15	109.968
H6	C9	H7	108.448	H6	C9	H8	109.593
H7	C9	H8	109.593	C9	C1	C13	110.982
C9	C1	O15	103.824	H10	C13	H11	108.721
H10	C13	H12	109.305	H11	C13	H12	108.260
C13	C1	O15	109.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.065
2	H	0.190
3	H	0.219
4	H	0.201
5	C	-0.573
6	H	0.217
7	H	0.217
8	H	0.193
9	C	-0.549
10	H	0.219
11	H	0.190
12	H	0.201
13	C	-0.573
14	H	0.336
15	O	-0.553

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

	x	y	z	Total
	1.379	0.000	-0.889	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.459	0.000	3.115
y	0.000	-32.861	0.000
z	3.115	0.000	-33.700

Traceless
	x	y	z
x	1.822	0.000	3.115
y	0.000	-0.282	0.000
z	3.115	0.000	-1.540

Polar
3z²-r²	-3.080
x²-y²	1.402
xy	0.000
xz	3.115
yz	0.000

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

	x	y	z
x	6.764	0.000	0.238
y	0.000	6.310	0.000
z	0.238	0.000	6.516

<r²> (average value of r²) Å²

<r²>	125.631
(<r²>)^1/2	11.209

	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: B1B95/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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