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	hartrees
Energy at 0K	-233.409249
Energy at 298.15K	-233.420476
Nuclear repulsion energy	199.741163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3601	7.13
2	A'	3166	3010	46.61
3	A'	3158	3004	6.60
4	A'	3137	2984	55.66
5	A'	3079	2928	9.16
6	A'	3061	2911	31.57
7	A'	1545	1469	8.20
8	A'	1534	1459	4.72
9	A'	1511	1437	0.02
10	A'	1449	1378	4.90
11	A'	1434	1364	36.97
12	A'	1391	1323	24.97
13	A'	1271	1209	57.95
14	A'	1183	1125	60.31
15	A'	1042	991	10.60
16	A'	966	919	32.32
17	A'	942	896	0.75
18	A'	768	731	1.87
19	A'	461	438	9.48
20	A'	413	392	0.43
21	A'	341	324	1.33
22	A'	280	266	0.05
23	A"	3163	3008	33.14
24	A"	3157	3002	4.84
25	A"	3131	2978	3.14
26	A"	3057	2907	17.33
27	A"	1526	1451	2.48
28	A"	1507	1433	0.07
29	A"	1499	1425	0.02
30	A"	1421	1351	17.42
31	A"	1285	1222	24.62
32	A"	1058	1006	1.40
33	A"	966	919	0.00
34	A"	926	881	0.20
35	A"	468	445	14.09
36	A"	345	328	33.95
37	A"	319	303	74.29
38	A"	268	255	5.62
39	A"	214	204	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.018	0.000
O2	-0.483	1.361	0.000
C3	1.516	0.146	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	0.696	-0.886
H9	1.848	0.696	0.886
H10	-0.090	-1.724	1.313
H11	-0.090	-1.724	-1.313
H12	-0.164	-0.157	2.151
H13	-1.579	-0.769	1.272
H14	-0.164	-0.157	-2.151
H15	-1.579	-0.769	-1.272

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4272	1.5222	1.5280	1.5280	1.9456	2.1700	2.1593	2.1593	2.1832	2.1832	2.1645	2.1747	2.1645	2.1747
O2	1.4272		2.3394	2.4168	2.4168	0.9675	3.3125	2.5809	2.5809	3.3757	3.3757	2.6522	2.7120	2.6522	2.7120
C3	1.5222	2.3394		2.5106	2.5106	3.1882	1.0948	1.0946	1.0946	2.7935	2.7935	2.7463	3.4697	2.7463	3.4697
C4	1.5280	2.4168	2.5106		2.5158	2.5672	2.7813	3.4628	2.7443	1.0957	2.7943	1.0947	1.0979	3.4674	2.7578
C5	1.5280	2.4168	2.5106	2.5158		2.5672	2.7813	2.7443	3.4628	2.7943	1.0957	3.4674	2.7578	1.0947	1.0979
H6	1.9456	0.9675	3.1882	2.5672	2.5672		4.0617	3.4702	3.4702	3.5796	3.5796	2.9071	2.4455	2.9071	2.4455
H7	2.1700	3.3125	1.0948	2.7813	2.7813	4.0617		1.7788	1.7788	2.6170	2.6170	3.1218	3.7930	3.1218	3.7930
H8	2.1593	2.5809	1.0946	3.4628	2.7443	3.4702	1.7788		1.7729	3.8016	3.1298	3.7419	4.3071	2.5247	3.7471
H9	2.1593	2.5809	1.0946	2.7443	3.4628	3.4702	1.7788	1.7729		3.1298	3.8016	2.5247	3.7471	3.7419	4.3071
H10	2.1832	3.3757	2.7935	1.0957	2.7943	3.5796	2.6170	3.8016	3.1298		2.6264	1.7785	1.7697	3.8031	3.1326
H11	2.1832	3.3757	2.7935	2.7943	1.0957	3.5796	2.6170	3.1298	3.8016	2.6264		3.8031	3.1326	1.7785	1.7697
H12	2.1645	2.6522	2.7463	1.0947	3.4674	2.9071	3.1218	3.7419	2.5247	1.7785	3.8031		1.7754	4.3026	3.7546
H13	2.1747	2.7120	3.4697	1.0979	2.7578	2.4455	3.7930	4.3071	3.7471	1.7697	3.1326	1.7754		3.7546	2.5439
H14	2.1645	2.6522	2.7463	3.4674	1.0947	2.9071	3.1218	2.5247	3.7419	3.8031	1.7785	4.3026	3.7546		1.7754
H15	2.1747	2.7120	3.4697	2.7578	1.0979	2.4455	3.7930	3.7471	4.3071	3.1326	1.7697	3.7546	2.5439	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.783	C1	C5	H3	34.531
C1	C5	H4	34.591	C1	C9	H6	30.446
C1	C9	H7	66.056	C1	C9	H8	65.762
C1	C13	H10	66.289	C1	C13	H11	44.149
C1	C13	H12	65.549	C1	O15	H14	65.549
H2	C5	H3	56.652	H2	C5	H4	58.635
H3	C5	H4	59.931	C5	C1	C9	139.182
C5	C1	C13	94.669	C5	C1	O15	28.169
H6	C9	H7	95.998	H6	C9	H8	75.200
H7	C9	H8	60.111	C9	C1	C13	119.672
C9	C1	O15	167.224	H10	C13	H11	56.949
H10	C13	H12	60.223	H11	C13	H12	97.743
C13	C1	O15	71.587

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

using model chemistry: HSEh1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.251
2	O	-0.634
3	C	-0.500
4	C	-0.513
5	C	-0.513
6	H	0.397
7	H	0.161
8	H	0.178
9	H	0.178
10	H	0.165
11	H	0.165
12	H	0.180
13	H	0.153
14	H	0.180
15	H	0.153

	x	y	z	Total
	-0.862	-1.253	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	7.253	0.004	0.000
y	0.004	6.735	0.000
z	0.000	0.000	6.853

<r²>	124.818
(<r²>)^1/2	11.172

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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