CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-233.594076
Energy at 298.15K	-233.605190
Nuclear repulsion energy	200.181853

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3648	5.35
2	A	3142	3012	56.92
3	A	3140	3010	41.79
4	A	3134	3004	10.17
5	A	3133	3003	6.37
6	A	3112	2983	67.78
7	A	3105	2977	4.39
8	A	3060	2933	10.97
9	A	3041	2915	38.62
10	A	3036	2910	20.41
11	A	1528	1465	11.02
12	A	1518	1456	7.29
13	A	1508	1445	3.75
14	A	1495	1433	0.22
15	A	1490	1428	0.00
16	A	1480	1419	0.09
17	A	1430	1371	5.84
18	A	1415	1356	41.77
19	A	1401	1343	22.43
20	A	1375	1318	26.66
21	A	1270	1217	22.16
22	A	1248	1196	49.73
23	A	1172	1123	64.61
24	A	1044	1001	1.37
25	A	1029	987	10.70
26	A	953	914	0.01
27	A	949	910	34.56
28	A	930	892	1.33
29	A	915	877	0.09
30	A	763	731	1.79
31	A	458	439	18.68
32	A	447	428	11.66
33	A	401	384	0.25
34	A	338	324	31.41
35	A	331	318	1.03
36	A	303	291	84.52
37	A	270	259	0.04
38	A	256	245	2.76
39	A	198	190	2.52

Unscaled Zero Point Vibrational Energy (zpe) 29811.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 28577.1 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 B1B95/6-311G*

A	B	C
0.15868	0.15771	0.15137

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.000	0.013
H2	1.738	1.268	-0.210
H3	0.207	2.144	-0.095
H4	0.650	1.316	-1.597
C5	0.684	1.255	-0.507
H6	-1.969	0.882	0.062
H7	-1.969	-0.883	0.062
H8	-1.617	-0.000	-1.435
C9	-1.480	-0.000	-0.352
H10	0.207	-2.144	-0.095
H11	1.738	-1.268	-0.210
H12	0.650	-1.316	-1.597
C13	0.684	-1.255	-0.507
H14	0.938	0.000	1.718
O15	0.017	-0.000	1.440

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1679	2.1577	2.1803	1.5241	2.1521	2.1521	2.1654	1.5174	2.1577	2.1679	2.1803	1.5241	1.9496	1.4280
H2	2.1679		1.7680	1.7634	1.0944	3.7365	4.2937	3.7898	3.4609	3.7417	2.5355	3.1275	2.7497	2.4425	2.7005
H3	2.1577	1.7680		1.7723	1.0909	2.5200	3.7310	3.1180	2.7402	4.2889	3.7417	3.7982	3.4574	2.9016	2.6441
H4	2.1803	1.7634	1.7723		1.0922	3.1301	3.8002	2.6262	2.7955	3.7982	3.1275	2.6313	2.7922	3.5786	3.3703
C5	1.5241	1.0944	1.0909	1.0922		2.7392	3.4544	2.7808	2.5063	3.4574	2.7497	2.7922	2.5097	2.5675	2.4113
H6	2.1521	3.7365	2.5200	3.1301	2.7392		1.7650	1.7725	1.0908	3.7310	4.2937	3.8002	3.4544	3.4601	2.5736
H7	2.1521	4.2937	3.7310	3.8002	3.4544	1.7650		1.7725	1.0908	2.5200	3.7365	3.1301	2.7392	3.4601	2.5736
H8	2.1654	3.7898	3.1180	2.6262	2.7808	1.7725	1.7725		1.0910	3.1180	3.7898	2.6262	2.7808	4.0583	3.3072
C9	1.5174	3.4609	2.7402	2.7955	2.5063	1.0908	1.0908	1.0910		2.7402	3.4609	2.7955	2.5063	3.1830	2.3354
H10	2.1577	3.7417	4.2889	3.7982	3.4574	3.7310	2.5200	3.1180	2.7402		1.7680	1.7723	1.0909	2.9017	2.6441
H11	2.1679	2.5355	3.7417	3.1275	2.7497	4.2937	3.7365	3.7898	3.4609	1.7680		1.7634	1.0944	2.4425	2.7005
H12	2.1803	3.1275	3.7982	2.6313	2.7922	3.8002	3.1301	2.6262	2.7955	1.7723	1.7634		1.0922	3.5786	3.3703
C13	1.5241	2.7497	3.4574	2.7922	2.5097	3.4544	2.7392	2.7808	2.5063	1.0909	1.0944	1.0922		2.5675	2.4112
H14	1.9496	2.4425	2.9016	3.5786	2.5675	3.4601	3.4601	4.0583	3.1830	2.9017	2.4425	3.5786	2.5675		0.9618
O15	1.4280	2.7005	2.6441	3.3703	2.4113	2.5736	2.5736	3.3072	2.3354	2.6441	2.7005	3.3703	2.4112	0.9618

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	110.105
C1	C5	H4	111.834	C1	C9	H6	110.126
C1	C9	H7	110.126	C1	C9	H8	111.176
C1	C13	H10	110.105	C1	C13	H11	110.701
C1	C13	H12	111.834	C1	O15	H14	107.737
H2	C5	H3	108.007	H2	C5	H4	107.510
H3	C5	H4	108.559	C5	C1	C9	110.983
C5	C1	C13	110.844	C5	C1	O15	109.489
H6	C9	H7	108.006	H6	C9	H8	108.664
H7	C9	H8	108.664	C9	C1	C13	110.983
C9	C1	O15	104.872	H10	C13	H11	108.007
H10	C13	H12	108.559	H11	C13	H12	107.510
C13	C1	O15	109.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.058
2	H	0.200
3	H	0.229
4	H	0.215
5	C	-0.618
6	H	0.227
7	H	0.227
8	H	0.211
9	C	-0.612
10	H	0.229
11	H	0.200
12	H	0.215
13	C	-0.618
14	H	0.383
15	O	-0.549

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

	x	y	z	Total
	1.270	0.000	-0.936	1.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.826	0.000	2.951
y	0.000	-33.699	0.000
z	2.951	0.000	-34.366

Traceless
	x	y	z
x	2.206	0.000	2.951
y	0.000	-0.603	0.000
z	2.951	0.000	-1.603

Polar
3z²-r²	-3.206
x²-y²	1.873
xy	0.000
xz	2.951
yz	0.000

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

	x	y	z
x	7.835	0.000	0.127
y	0.000	7.554	0.000
z	0.127	0.000	7.237

<r²> (average value of r²) Å²

<r²>	124.698
(<r²>)^1/2	11.167

	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: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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