CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-233.603869
Energy at 298.15K	-233.615021
Nuclear repulsion energy	199.400432

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3679	7.06
2	A	3151	3020	46.67
3	A	3149	3018	33.63
4	A	3143	3012	6.60
5	A	3142	3011	5.70
6	A	3122	2992	57.40
7	A	3116	2986	2.81
8	A	3062	2935	10.24
9	A	3045	2918	30.61
10	A	3041	2914	17.89
11	A	1525	1461	6.96
12	A	1515	1452	4.57
13	A	1505	1443	2.06
14	A	1492	1430	0.04
15	A	1488	1426	0.03
16	A	1479	1417	0.03
17	A	1430	1371	4.08
18	A	1413	1355	33.59
19	A	1402	1344	15.88
20	A	1371	1314	26.61
21	A	1268	1215	25.57
22	A	1253	1201	58.14
23	A	1167	1118	60.17
24	A	1045	1002	1.43
25	A	1028	986	10.26
26	A	954	914	0.00
27	A	952	912	33.06
28	A	927	889	0.91
29	A	914	876	0.11
30	A	758	726	1.80
31	A	464	445	12.43
32	A	458	439	9.15
33	A	410	393	0.49
34	A	339	325	20.97
35	A	336	322	1.07
36	A	310	297	88.10
37	A	271	260	0.06
38	A	260	249	2.18
39	A	203	194	2.52

Unscaled Zero Point Vibrational Energy (zpe) 29871.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 28629.2 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 B3PW91/6-31G**

A	B	C
0.15729	0.15644	0.15013

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.017
H2	1.744	1.277	-0.216
H3	0.207	2.155	-0.096
H4	0.646	1.318	-1.601
C5	0.687	1.262	-0.508
H6	-1.979	0.883	0.054
H7	-1.977	-0.888	0.053
H8	-1.614	-0.002	-1.444
C9	-1.485	-0.002	-0.357
H10	0.213	-2.154	-0.096
H11	1.747	-1.272	-0.216
H12	0.650	-1.316	-1.601
C13	0.690	-1.260	-0.508
H14	0.938	0.001	1.722
O15	0.013	-0.000	1.447

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1779	2.1680	2.1858	1.5318	2.1627	2.1627	2.1729	1.5260	2.1680	2.1779	2.1859	1.5318	1.9486	1.4307
H2	2.1779		1.7740	1.7680	1.0971	3.7535	4.3131	3.7972	3.4754	3.7586	2.5485	3.1366	2.7623	2.4560	2.7189
H3	2.1680	1.7740		1.7769	1.0939	2.5336	3.7484	3.1276	2.7533	4.3085	3.7586	3.8084	3.4729	2.9116	2.6576
H4	2.1858	1.7680	1.7769		1.0951	3.1336	3.8056	2.6218	2.7978	3.8084	3.1364	2.6335	2.8000	3.5863	3.3809
C5	1.5318	1.0971	1.0939	1.0951		2.7506	3.4687	2.7866	2.5168	3.4729	2.7622	2.8000	2.5216	2.5741	2.4229
H6	2.1627	3.7535	2.5336	3.1336	2.7506		1.7711	1.7773	1.0939	3.7484	4.3130	3.8057	3.4687	3.4740	2.5864
H7	2.1627	4.3131	3.7484	3.8056	3.4687	1.7711		1.7773	1.0939	2.5336	3.7535	3.1333	2.7505	3.4742	2.5867
H8	2.1729	3.7972	3.1276	2.6218	2.7866	1.7773	1.7773		1.0940	3.1282	3.7973	2.6221	2.7869	4.0662	3.3175
C9	1.5260	3.4754	2.7533	2.7978	2.5168	1.0939	1.0939	1.0940		2.7534	3.4754	2.7978	2.5168	3.1926	2.3452
H10	2.1680	3.7586	4.3085	3.8084	3.4729	3.7484	2.5336	3.1282	2.7534		1.7740	1.7769	1.0939	2.9114	2.6575
H11	2.1779	2.5485	3.7586	3.1364	2.7622	4.3130	3.7535	3.7973	3.4754	1.7740		1.7680	1.0971	2.4560	2.7189
H12	2.1859	3.1366	3.8084	2.6335	2.8000	3.8057	3.1333	2.6221	2.7978	1.7769	1.7680		1.0951	3.5863	3.3809
C13	1.5318	2.7623	3.4729	2.8000	2.5216	3.4687	2.7505	2.7869	2.5168	1.0939	1.0971	1.0951		2.5741	2.4228
H14	1.9486	2.4560	2.9116	3.5863	2.5741	3.4740	3.4742	4.0662	3.1926	2.9114	2.4560	3.5863	2.5741		0.9648
O15	1.4307	2.7189	2.6576	3.3809	2.4229	2.5864	2.5867	3.3175	2.3452	2.6575	2.7189	3.3809	2.4228	0.9648

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	110.801	C1	C5	H3	110.195
C1	C5	H4	111.553	C1	C9	H6	110.182
C1	C9	H7	110.186	C1	C9	H8	110.990
C1	C13	H10	110.196	C1	C13	H11	110.801
C1	C13	H12	111.554	C1	O15	H14	107.268
H2	C5	H3	108.125	H2	C5	H4	107.518
H3	C5	H4	108.533	C5	C1	C9	110.785
C5	C1	C13	110.794	C5	C1	O15	109.693
H6	C9	H7	108.107	H6	C9	H8	108.652
H7	C9	H8	108.651	C9	C1	C13	110.789
C9	C1	O15	104.924	H10	C13	H11	108.124
H10	C13	H12	108.533	H11	C13	H12	107.517
C13	C1	O15	109.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.211
2	H	0.111
3	H	0.138
4	H	0.124
5	C	-0.374
6	H	0.136
7	H	0.136
8	H	0.120
9	C	-0.361
10	H	0.138
11	H	0.111
12	H	0.124
13	C	-0.374
14	H	0.310
15	O	-0.548

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

	x	y	z	Total
	1.202	0.002	-0.898	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.118	0.002	2.796
y	0.002	-32.869	0.004
z	2.796	0.004	-33.755

Traceless
	x	y	z
x	2.194	0.002	2.796
y	0.002	-0.433	0.004
z	2.796	0.004	-1.761

Polar
3z²-r²	-3.522
x²-y²	1.751
xy	0.002
xz	2.796
yz	0.004

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	125.155
(<r²>)^1/2	11.187

	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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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