CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-232.862791
Energy at 298.15K	-232.874194
HF Energy	-232.151738
Nuclear repulsion energy	199.655951

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3527	11.65
2	A'	3208	3025	40.92
3	A'	3202	3019	1.43
4	A'	3182	3001	47.41
5	A'	3110	2933	7.64
6	A'	3095	2919	22.06
7	A'	1579	1489	9.07
8	A'	1568	1478	5.27
9	A'	1548	1460	0.02
10	A'	1479	1395	3.62
11	A'	1462	1378	31.59
12	A'	1414	1334	24.12
13	A'	1298	1224	43.48
14	A'	1199	1131	64.69
15	A'	1064	1004	11.54
16	A'	974	918	26.88
17	A'	966	911	6.82
18	A'	774	730	3.05
19	A'	471	445	9.86
20	A'	424	400	0.58
21	A'	351	331	1.53
22	A'	296	279	0.03
23	A"	3209	3026	26.18
24	A"	3202	3019	3.90
25	A"	3176	2995	1.64
26	A"	3092	2916	12.33
27	A"	1561	1472	3.06
28	A"	1546	1458	0.04
29	A"	1537	1450	0.04
30	A"	1453	1370	17.74
31	A"	1320	1244	20.56
32	A"	1083	1021	1.29
33	A"	988	931	0.00
34	A"	953	898	0.09
35	A"	477	449	12.55
36	A"	354	334	32.48
37	A"	335	316	86.19
38	A"	286	270	2.35
39	A"	231	218	3.12

Unscaled Zero Point Vibrational Energy (zpe) 30601.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 28857.4 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 MP2/6-31G*

A	B	C
0.15777	0.15689	0.15093

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.017	0.000
O2	-0.481	1.366	0.000
C3	1.512	0.146	0.000
C4	-0.481	-0.707	1.256
C5	-0.481	-0.707	-1.256
H6	-1.452	1.329	0.000
H7	1.984	-0.841	0.000
H8	1.838	0.696	-0.887
H9	1.838	0.696	0.887
H10	-0.089	-1.728	1.304
H11	-0.089	-1.728	-1.304
H12	-0.154	-0.159	2.145
H13	-1.576	-0.764	1.268
H14	-0.154	-0.159	-2.145
H15	-1.576	-0.764	-1.268

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4312	1.5198	1.5272	1.5272	1.9558	2.1636	2.1523	2.1523	2.1805	2.1805	2.1574	2.1676	2.1574	2.1676
O2	1.4312		2.3372	2.4237	2.4237	0.9715	3.3089	2.5717	2.5717	3.3803	3.3803	2.6519	2.7102	2.6519	2.7102
C3	1.5198	2.3372		2.5061	2.5061	3.1921	1.0941	1.0936	1.0936	2.7888	2.7888	2.7334	3.4609	2.7334	3.4609
C4	1.5272	2.4237	2.5061		2.5125	2.5821	2.7703	3.4557	2.7355	1.0949	2.7843	1.0937	1.0966	3.4603	2.7525
C5	1.5272	2.4237	2.5061	2.5125		2.5821	2.7703	2.7355	3.4557	2.7843	1.0949	3.4603	2.7525	1.0937	1.0966
H6	1.9558	0.9715	3.1921	2.5821	2.5821		4.0644	3.4658	3.4658	3.5927	3.5927	2.9156	2.4512	2.9156	2.4512
H7	2.1636	3.3089	1.0941	2.7703	2.7703	4.0644		1.7811	1.7811	2.6048	2.6048	3.1045	3.7804	3.1045	3.7804
H8	2.1523	2.5717	1.0936	3.4557	2.7355	3.4658	1.7811		1.7748	3.7937	3.1246	3.7275	4.2937	2.5062	3.7328
H9	2.1523	2.5717	1.0936	2.7355	3.4557	3.4658	1.7811	1.7748		3.1246	3.7937	2.5062	3.7328	3.7275	4.2937
H10	2.1805	3.3803	2.7888	1.0949	2.7843	3.5927	2.6048	3.7937	3.1246		2.6084	1.7809	1.7726	3.7895	3.1239
H11	2.1805	3.3803	2.7888	2.7843	1.0949	3.5927	2.6048	3.1246	3.7937	2.6084		3.7895	3.1239	1.7809	1.7726
H12	2.1574	2.6519	2.7334	1.0937	3.4603	2.9156	3.1045	3.7275	2.5062	1.7809	3.7895		1.7765	4.2895	3.7466
H13	2.1676	2.7102	3.4609	1.0966	2.7525	2.4512	3.7804	4.2937	3.7328	1.7726	3.1239	1.7765		3.7466	2.5367
H14	2.1574	2.6519	2.7334	3.4603	1.0937	2.9156	3.1045	2.5062	3.7275	3.7895	1.7809	4.2895	3.7466		1.7765
H15	2.1676	2.7102	3.4609	2.7525	1.0966	2.4512	3.7804	3.7328	4.2937	3.1239	1.7726	3.7466	2.5367	1.7765

picture of Ethanol, 1,1-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.709	C1	C5	H3	34.568
C1	C5	H4	34.658	C1	C9	H6	30.768
C1	C9	H7	65.955	C1	C9	H8	65.651
C1	C13	H10	66.322	C1	C13	H11	44.238
C1	C13	H12	65.447	C1	O15	H14	65.447
H2	C5	H3	56.572	H2	C5	H4	58.780
H3	C5	H4	59.916	C5	C1	C9	139.203
C5	C1	C13	94.721	C5	C1	O15	28.319
H6	C9	H7	96.209	H6	C9	H8	75.164
H7	C9	H8	60.118	C9	C1	C13	119.558
C9	C1	O15	167.371	H10	C13	H11	56.595
H10	C13	H12	60.237	H11	C13	H12	97.483
C13	C1	O15	71.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-232.862791
Energy at 298.15K	-232.874191
HF Energy	-232.151753
Nuclear repulsion energy	199.651595

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3528	11.68
2	A	3209	3026	26.12
3	A	3208	3025	40.92
4	A	3202	3019	1.44
5	A	3202	3019	3.96
6	A	3182	3001	47.43
7	A	3176	2995	1.65
8	A	3110	2933	7.64
9	A	3095	2919	22.05
10	A	3092	2916	12.34
11	A	1579	1489	9.06
12	A	1568	1478	5.26
13	A	1561	1472	3.06
14	A	1548	1460	0.02
15	A	1546	1458	0.04
16	A	1537	1450	0.04
17	A	1479	1395	3.64
18	A	1461	1378	31.50
19	A	1452	1370	17.69
20	A	1414	1334	24.11
21	A	1319	1244	20.61
22	A	1298	1224	43.75
23	A	1199	1131	64.64
24	A	1082	1021	1.30
25	A	1064	1004	11.61
26	A	988	931	0.00
27	A	974	918	27.60
28	A	966	911	6.07
29	A	952	898	0.09
30	A	774	730	3.02
31	A	477	449	12.36
32	A	471	444	9.86
33	A	424	400	0.57
34	A	354	333	28.27
35	A	351	331	1.53
36	A	334	315	90.23
37	A	296	279	0.04
38	A	286	269	2.63
39	A	231	218	3.27

Unscaled Zero Point Vibrational Energy (zpe) 30600.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 28856.0 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 MP2/6-31G*

A	B	C
0.15776	0.15688	0.15092

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.011
H2	1.741	1.266	-0.192
H3	0.199	2.143	-0.094
H4	0.662	1.307	-1.596
C5	0.690	1.256	-0.503
H6	-1.963	0.887	0.043
H7	-1.963	-0.887	0.043
H8	-1.593	0.000	-1.455
C9	-1.474	-0.000	-0.368
H10	0.199	-2.143	-0.094
H11	1.741	-1.266	-0.192
H12	0.662	-1.307	-1.596
C13	0.690	-1.256	-0.503
H14	0.930	0.000	1.728
O15	-0.003	-0.000	1.448

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1658	2.1550	2.1757	1.5243	2.1504	2.1504	2.1617	1.5180	2.1550	2.1658	2.1757	1.5243	1.9545	1.4370
H2	2.1658		1.7762	1.7718	1.0963	3.7309	4.2909	3.7833	3.4602	3.7425	2.5321	3.1236	2.7498	2.4380	2.7076
H3	2.1550	1.7762		1.7804	1.0932	2.5045	3.7250	3.1076	2.7328	4.2856	3.7425	3.7908	3.4581	2.9057	2.6475
H4	2.1757	1.7718	1.7804		1.0945	3.1230	3.7933	2.6093	2.7889	3.7908	3.1235	2.6134	2.7860	3.5814	3.3786
C5	1.5243	1.0963	1.0932	1.0945		2.7338	3.4539	2.7738	2.5059	3.4581	2.7498	2.7860	2.5115	2.5711	2.4214
H6	2.1504	3.7309	2.5045	3.1230	2.7338		1.7741	1.7805	1.0931	3.7250	4.2909	3.7933	3.4539	3.4634	2.5699
H7	2.1504	4.2909	3.7250	3.7933	3.4539	1.7741		1.7805	1.0931	2.5045	3.7309	3.1229	2.7338	3.4635	2.5699
H8	2.1617	3.7833	3.1076	2.6093	2.7738	1.7805	1.7805		1.0938	3.1077	3.7833	2.6094	2.7739	4.0616	3.3104
C9	1.5180	3.4602	2.7328	2.7889	2.5059	1.0931	1.0931	1.0938		2.7329	3.4602	2.7888	2.5059	3.1896	2.3376
H10	2.1550	3.7425	4.2856	3.7908	3.4581	3.7250	2.5045	3.1077	2.7329		1.7762	1.7804	1.0932	2.9056	2.6475
H11	2.1658	2.5321	3.7425	3.1235	2.7498	4.2909	3.7309	3.7833	3.4602	1.7762		1.7718	1.0963	2.4380	2.7076
H12	2.1757	3.1236	3.7908	2.6134	2.7860	3.7933	3.1229	2.6094	2.7888	1.7804	1.7718		1.0945	3.5814	3.3786
C13	1.5243	2.7498	3.4581	2.7860	2.5115	3.4539	2.7338	2.7739	2.5059	1.0932	1.0963	1.0945		2.5711	2.4214
H14	1.9545	2.4380	2.9057	3.5814	2.5711	3.4634	3.4635	4.0616	3.1896	2.9056	2.4380	3.5814	2.5711		0.9737
O15	1.4370	2.7076	2.6475	3.3786	2.4214	2.5699	2.5699	3.3104	2.3376	2.6475	2.7076	3.3786	2.4214	0.9737

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	110.408	C1	C5	H3	109.739
C1	C5	H4	111.303	C1	C9	H6	109.817
C1	C9	H7	109.818	C1	C9	H8	110.670
C1	C13	H10	109.738	C1	C13	H11	110.408
C1	C13	H12	111.303	C1	O15	H14	106.767
H2	C5	H3	108.435	H2	C5	H4	107.946
H3	C5	H4	108.939	C5	C1	C9	110.912
C5	C1	C13	110.939	C5	C1	O15	109.672
H6	C9	H7	108.479	H6	C9	H8	109.008
H7	C9	H8	109.008	C9	C1	C13	110.912
C9	C1	O15	104.541	H10	C13	H11	108.435
H10	C13	H12	108.939	H11	C13	H12	107.946
C13	C1	O15	109.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: MP2/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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