CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-233.353759
Energy at 298.15K	-233.364769
HF Energy	-233.353759
Nuclear repulsion energy	198.119950

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3551	1.66
2	A	3077	3026	42.30
3	A	3074	3023	33.59
4	A	3069	3018	10.57
5	A	3067	3016	5.83
6	A	3047	2996	57.32
7	A	3040	2990	2.74
8	A	2994	2944	9.79
9	A	2975	2926	32.44
10	A	2970	2921	18.53
11	A	1498	1473	7.53
12	A	1488	1463	5.01
13	A	1479	1454	2.77
14	A	1466	1442	0.03
15	A	1462	1437	0.04
16	A	1453	1429	0.03
17	A	1399	1376	2.70
18	A	1380	1357	32.65
19	A	1370	1347	12.56
20	A	1347	1325	24.05
21	A	1234	1214	26.22
22	A	1212	1192	48.42
23	A	1141	1122	53.56
24	A	1022	1005	1.26
25	A	1006	989	8.85
26	A	935	920	0.00
27	A	915	900	25.93
28	A	904	889	10.03
29	A	890	875	0.09
30	A	739	727	1.90
31	A	451	444	12.61
32	A	445	438	8.54
33	A	400	393	0.54
34	A	332	327	36.46
35	A	328	322	1.18
36	A	312	307	63.59
37	A	268	263	0.04
38	A	256	252	3.08
39	A	203	200	2.24

Unscaled Zero Point Vibrational Energy (zpe) 29126.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 28645.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.15542	0.15453	0.14847

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	-0.000	0.022
H2	-1.759	-1.284	-0.188
H3	-0.208	-2.168	-0.101
H4	-0.679	-1.320	-1.606
C5	-0.699	-1.267	-0.504
H6	1.989	-0.893	0.027
H7	1.989	0.892	0.026
H8	1.596	-0.000	-1.476
C9	1.486	-0.000	-0.379
H10	-0.207	2.168	-0.101
H11	-1.758	1.284	-0.189
H12	-0.679	1.321	-1.606
C13	-0.699	1.268	-0.504
H14	-0.920	0.000	1.748
O15	0.011	0.000	1.457

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1911	2.1820	2.2047	1.5421	2.1763	2.1763	2.1855	1.5344	2.1820	2.1911	2.2047	1.5421	1.9583	1.4356
H2	2.1911		1.7878	1.7823	1.1054	3.7742	4.3394	3.8159	3.4942	3.7856	2.5677	3.1558	2.7807	2.4697	2.7362
H3	2.1820	1.7878		1.7910	1.1025	2.5431	3.7698	3.1377	2.7649	4.3364	3.7856	3.8290	3.4942	2.9370	2.6788
H4	2.2047	1.7823	1.7910		1.1038	3.1574	3.8320	2.6341	2.8170	3.8289	3.1555	2.6412	2.8132	3.6125	3.4064
C5	1.5421	1.1054	1.1025	1.1038		2.7657	3.4895	2.7966	2.5290	3.4942	2.7806	2.8133	2.5353	2.5933	2.4406
H6	2.1763	3.7742	2.5431	3.1574	2.7657		1.7857	1.7913	1.1024	3.7697	4.3394	3.8320	3.4895	3.4964	2.5996
H7	2.1763	4.3394	3.7698	3.8320	3.4895	1.7857		1.7913	1.1024	2.5431	3.7742	3.1571	2.7657	3.4965	2.5997
H8	2.1855	3.8159	3.1377	2.6341	2.7966	1.7913	1.7913		1.1023	3.1379	3.8159	2.6341	2.7967	4.0897	3.3342
C9	1.5344	3.4942	2.7649	2.8170	2.5290	1.1024	1.1024	1.1023		2.7650	3.4942	2.8169	2.5290	3.2113	2.3553
H10	2.1820	3.7856	4.3364	3.8289	3.4942	3.7697	2.5431	3.1379	2.7650		1.7878	1.7910	1.1025	2.9369	2.6786
H11	2.1911	2.5677	3.7856	3.1555	2.7806	4.3394	3.7742	3.8159	3.4942	1.7878		1.7823	1.1054	2.4698	2.7363
H12	2.2047	3.1558	3.8290	2.6412	2.8133	3.8320	3.1571	2.6341	2.8169	1.7910	1.7823		1.1038	3.6126	3.4064
C13	1.5421	2.7807	3.4942	2.8132	2.5353	3.4895	2.7657	2.7967	2.5290	1.1025	1.1054	1.1038		2.5933	2.4406
H14	1.9583	2.4697	2.9370	3.6125	2.5933	3.4964	3.4965	4.0897	3.2113	2.9369	2.4698	3.6126	2.5933		0.9754
O15	1.4356	2.7362	2.6788	3.4064	2.4406	2.5996	2.5997	3.3342	2.3553	2.6786	2.7363	3.4064	2.4406	0.9754

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	110.621	C1	C5	H3	110.079
C1	C5	H4	111.798	C1	C9	H6	110.172
C1	C9	H7	110.173	C1	C9	H8	110.903
C1	C13	H10	110.077	C1	C13	H11	110.621
C1	C13	H12	111.798	C1	O15	H14	107.078
H2	C5	H3	108.134	H2	C5	H4	107.556
H3	C5	H4	108.536	C5	C1	C9	110.580
C5	C1	C13	110.575	C5	C1	O15	110.040
H6	C9	H7	108.171	H6	C9	H8	108.677
H7	C9	H8	108.677	C9	C1	C13	110.579
C9	C1	O15	104.889	H10	C13	H11	108.134
H10	C13	H12	108.537	H11	C13	H12	107.557
C13	C1	O15	110.039

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.257
2	H	0.141
3	H	0.167
4	H	0.153
5	C	-0.485
6	H	0.165
7	H	0.165
8	H	0.151
9	C	-0.473
10	H	0.167
11	H	0.141
12	H	0.153
13	C	-0.485
14	H	0.375
15	O	-0.590

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

	x	y	z	Total
	1.174	0.000	-0.852	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.379	0.004	2.775
y	0.004	-33.148	0.004
z	2.775	0.004	-33.907

Traceless
	x	y	z
x	2.149	0.004	2.775
y	0.004	-0.505	0.004
z	2.775	0.004	-1.643

Polar
3z²-r²	-3.287
x²-y²	1.769
xy	0.004
xz	2.775
yz	0.004

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

	x	y	z
x	7.477	0.000	0.164
y	0.000	7.117	0.000
z	0.164	0.000	7.047

<r²> (average value of r²) Å²

<r²>	126.547
(<r²>)^1/2	11.249

	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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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