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	hartrees
Energy at 0K	-232.139908
Energy at 298.15K	-232.151164
HF Energy	-232.139908
Nuclear repulsion energy	198.585065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3391	1.25
2	A'	3167	3051	32.98
3	A'	3157	3041	7.35
4	A'	3136	3020	41.01
5	A'	3079	2966	7.23
6	A'	3060	2948	24.28
7	A'	1580	1522	14.79
8	A'	1564	1507	9.36
9	A'	1546	1489	0.05
10	A'	1468	1414	5.62
11	A'	1441	1389	31.38
12	A'	1410	1358	26.37
13	A'	1277	1230	42.59
14	A'	1184	1140	66.86
15	A'	1061	1022	13.01
16	A'	954	919	1.04
17	A'	944	909	29.45
18	A'	750	723	2.43
19	A'	441	425	9.96
20	A'	397	383	0.62
21	A'	342	329	2.93
22	A'	282	272	0.04
23	A"	3162	3046	25.73
24	A"	3155	3039	1.91
25	A"	3129	3014	3.25
26	A"	3056	2944	12.39
27	A"	1558	1501	4.73
28	A"	1541	1485	0.09
29	A"	1530	1474	0.11
30	A"	1439	1386	24.13
31	A"	1294	1246	35.77
32	A"	1079	1040	1.43
33	A"	999	962	0.01
34	A"	938	904	0.01
35	A"	440	424	11.03
36	A"	345	333	67.00
37	A"	326	314	60.36
38	A"	270	260	2.51
39	A"	221	213	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.007	0.000
O2	-0.482	1.387	0.000
C3	1.517	0.147	0.000
C4	-0.482	-0.716	1.261
C5	-0.482	-0.716	-1.261
H6	-1.474	1.344	0.000
H7	1.996	-0.837	0.000
H8	1.829	0.706	-0.888
H9	1.829	0.706	0.888
H10	-0.060	-1.725	1.317
H11	-0.060	-1.725	-1.317
H12	-0.177	-0.147	2.145
H13	-1.577	-0.802	1.261
H14	-0.177	-0.147	-2.145
H15	-1.577	-0.802	-1.261

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4618	1.5252	1.5312	1.5312	1.9889	2.1687	2.1515	2.1515	2.1769	2.1769	2.1573	2.1741	2.1573	2.1741
O2	1.4618		2.3534	2.4525	2.4525	0.9925	3.3306	2.5686	2.5686	3.4060	3.4060	2.6546	2.7532	2.6546	2.7532
C3	1.5252	2.3534		2.5168	2.5168	3.2220	1.0945	1.0945	1.0945	2.7797	2.7797	2.7487	3.4737	2.7487	3.4737
C4	1.5312	2.4525	2.5168		2.5221	2.6108	2.7836	3.4619	2.7398	1.0953	2.8010	1.0948	1.0981	3.4665	2.7505
C5	1.5312	2.4525	2.5168	2.5221		2.6108	2.7836	2.7398	3.4619	2.8010	1.0953	3.4665	2.7505	1.0948	1.0981
H6	1.9889	0.9925	3.2220	2.6108	2.6108		4.0987	3.4797	3.4797	3.6268	3.6268	2.9163	2.4907	2.9163	2.4907
H7	2.1687	3.3306	1.0945	2.7836	2.7836	4.0987		1.7882	1.7882	2.5980	2.5980	3.1300	3.7895	3.1300	3.7895
H8	2.1515	2.5686	1.0945	3.4619	2.7398	3.4797	1.7882		1.7755	3.7869	3.1084	3.7345	4.3006	2.5161	3.7441
H9	2.1515	2.5686	1.0945	2.7398	3.4619	3.4797	1.7882	1.7755		3.1084	3.7869	2.5161	3.7441	3.7345	4.3006
H10	2.1769	3.4060	2.7797	1.0953	2.8010	3.6268	2.5980	3.7869	3.1084		2.6350	1.7857	1.7773	3.8067	3.1310
H11	2.1769	3.4060	2.7797	2.8010	1.0953	3.6268	2.5980	3.1084	3.7869	2.6350		3.8067	3.1310	1.7857	1.7773
H12	2.1573	2.6546	2.7487	1.0948	3.4665	2.9163	3.1300	3.7345	2.5161	1.7857	3.8067		1.7812	4.2894	3.7401
H13	2.1741	2.7532	3.4737	1.0981	2.7505	2.4907	3.7895	4.3006	3.7441	1.7773	3.1310	1.7812		3.7401	2.5215
H14	2.1573	2.6546	2.7487	3.4665	1.0948	2.9163	3.1300	2.5161	3.7345	3.8067	1.7857	4.2894	3.7401		1.7812
H15	2.1741	2.7532	3.4737	2.7505	1.0981	2.4907	3.7895	3.7441	4.3006	3.1310	1.7773	3.7401	2.5215	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	34.055	C1	C5	H3	34.491
C1	C5	H4	34.555	C1	C9	H6	31.390
C1	C9	H7	66.052	C1	C9	H8	65.630
C1	C13	H10	65.971	C1	C13	H11	44.013
C1	C13	H12	65.226	C1	O15	H14	65.226
H2	C5	H3	56.516	H2	C5	H4	59.057
H3	C5	H4	59.931	C5	C1	C9	139.519
C5	C1	C13	94.256	C5	C1	O15	28.240
H6	C9	H7	96.893	H6	C9	H8	75.219
H7	C9	H8	60.234	C9	C1	C13	119.893
C9	C1	O15	167.672	H10	C13	H11	57.262
H10	C13	H12	60.240	H11	C13	H12	97.810
C13	C1	O15	70.886

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

using model chemistry: HSEh1PBE/3-21G

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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