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	hartrees
Energy at 0K	-233.390219
Energy at 298.15K	-233.401440
HF Energy	-233.390219
Nuclear repulsion energy	199.750467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3606	7.65
2	A'	3168	3010	45.28
3	A'	3161	3004	5.52
4	A'	3140	2983	53.71
5	A'	3080	2927	8.87
6	A'	3063	2911	30.64
7	A'	1545	1468	8.36
8	A'	1534	1458	4.77
9	A'	1511	1436	0.02
10	A'	1449	1377	5.33
11	A'	1434	1363	37.86
12	A'	1391	1322	24.34
13	A'	1273	1210	59.33
14	A'	1183	1124	60.50
15	A'	1042	990	10.62
16	A'	969	920	31.39
17	A'	943	896	0.66
18	A'	769	731	1.80
19	A'	460	437	9.50
20	A'	412	391	0.43
21	A'	340	323	1.30
22	A'	279	265	0.05
23	A"	3166	3009	31.64
24	A"	3160	3002	4.88
25	A"	3134	2978	2.95
26	A"	3059	2907	16.75
27	A"	1525	1450	2.54
28	A"	1507	1432	0.06
29	A"	1499	1424	0.03
30	A"	1421	1350	18.26
31	A"	1285	1221	24.68
32	A"	1058	1005	1.35
33	A"	965	917	0.00
34	A"	927	881	0.24
35	A"	467	444	14.09
36	A"	344	327	34.43
37	A"	318	302	74.39
38	A"	268	254	5.22
39	A"	214	203	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.018	0.000
O2	-0.483	1.360	0.000
C3	1.516	0.147	0.000
C4	-0.483	-0.703	1.258
C5	-0.483	-0.703	-1.258
H6	-1.450	1.315	0.000
H7	1.993	-0.839	0.000
H8	1.848	0.697	-0.887
H9	1.848	0.697	0.887
H10	-0.089	-1.724	1.313
H11	-0.089	-1.724	-1.313
H12	-0.164	-0.157	2.151
H13	-1.579	-0.770	1.272
H14	-0.164	-0.157	-2.151
H15	-1.579	-0.770	-1.272

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4264	1.5224	1.5282	1.5282	1.9444	2.1703	2.1593	2.1593	2.1834	2.1834	2.1646	2.1749	2.1646	2.1749
O2	1.4264		2.3391	2.4166	2.4166	0.9673	3.3121	2.5806	2.5806	3.3753	3.3753	2.6518	2.7122	2.6518	2.7122
C3	1.5224	2.3391		2.5106	2.5106	3.1876	1.0948	1.0947	1.0947	2.7931	2.7931	2.7465	3.4698	2.7465	3.4698
C4	1.5282	2.4166	2.5106		2.5160	2.5666	2.7812	3.4629	2.7443	1.0958	2.7945	1.0948	1.0980	3.4676	2.7579
C5	1.5282	2.4166	2.5106	2.5160		2.5666	2.7812	2.7443	3.4629	2.7945	1.0958	3.4676	2.7579	1.0948	1.0980
H6	1.9444	0.9673	3.1876	2.5666	2.5666		4.0610	3.4697	3.4697	3.5790	3.5790	2.9063	2.4454	2.9063	2.4454
H7	2.1703	3.3121	1.0948	2.7812	2.7812	4.0610		1.7791	1.7791	2.6163	2.6163	3.1220	3.7929	3.1220	3.7929
H8	2.1593	2.5806	1.0947	3.4629	2.7443	3.4697	1.7791		1.7731	3.8013	3.1294	3.7421	4.3073	2.5247	3.7473
H9	2.1593	2.5806	1.0947	2.7443	3.4629	3.4697	1.7791	1.7731		3.1294	3.8013	2.5247	3.7473	3.7421	4.3073
H10	2.1834	3.3753	2.7931	1.0958	2.7945	3.5790	2.6163	3.8013	3.1294		2.6266	1.7787	1.7699	3.8033	3.1328
H11	2.1834	3.3753	2.7931	2.7945	1.0958	3.5790	2.6163	3.1294	3.8013	2.6266		3.8033	3.1328	1.7787	1.7699
H12	2.1646	2.6518	2.7465	1.0948	3.4676	2.9063	3.1220	3.7421	2.5247	1.7787	3.8033		1.7756	4.3027	3.7547
H13	2.1749	2.7122	3.4698	1.0980	2.7579	2.4454	3.7929	4.3073	3.7473	1.7699	3.1328	1.7756		3.7547	2.5438
H14	2.1646	2.6518	2.7465	3.4676	1.0948	2.9063	3.1220	2.5247	3.7421	3.8033	1.7787	4.3027	3.7547		1.7756
H15	2.1749	2.7122	3.4698	2.7579	1.0980	2.4454	3.7929	3.7473	4.3073	3.1328	1.7699	3.7547	2.5438	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.760	C1	C5	H3	34.539
C1	C5	H4	34.597	C1	C9	H6	30.426
C1	C9	H7	66.061	C1	C9	H8	65.760
C1	C13	H10	66.289	C1	C13	H11	44.152
C1	C13	H12	65.544	C1	O15	H14	65.544
H2	C5	H3	56.645	H2	C5	H4	58.630
H3	C5	H4	59.929	C5	C1	C9	139.169
C5	C1	C13	94.659	C5	C1	O15	28.168
H6	C9	H7	95.985	H6	C9	H8	75.197
H7	C9	H8	60.112	C9	C1	C13	119.670
C9	C1	O15	167.214	H10	C13	H11	56.951
H10	C13	H12	60.224	H11	C13	H12	97.742
C13	C1	O15	71.578

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.244
2	O	-0.634
3	C	-0.506
4	C	-0.519
5	C	-0.519
6	H	0.398
7	H	0.164
8	H	0.180
9	H	0.180
10	H	0.168
11	H	0.168
12	H	0.183
13	H	0.155
14	H	0.183
15	H	0.155

	x	y	z	Total
	-0.864	-1.253	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	7.241	0.007	0.000
y	0.007	6.725	0.000
z	0.000	0.000	6.845

<r²>	124.802
(<r²>)^1/2	11.171

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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