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	hartrees
Energy at 0K	-233.385148
Energy at 298.15K	-233.396430
HF Energy	-233.151843
Nuclear repulsion energy	199.284907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3556	6.54
2	A'	3170	3009	54.22
3	A'	3163	3003	2.43
4	A'	3143	2984	58.43
5	A'	3089	2932	8.18
6	A'	3072	2916	31.29
7	A'	1566	1487	6.99
8	A'	1555	1476	4.52
9	A'	1536	1458	0.00
10	A'	1471	1396	2.60
11	A'	1451	1377	24.22
12	A'	1404	1333	31.30
13	A'	1277	1212	47.11
14	A'	1191	1130	57.71
15	A'	1055	1001	11.47
16	A'	957	908	32.22
17	A'	949	900	6.11
18	A'	761	723	2.51
19	A'	465	441	9.40
20	A'	418	397	0.45
21	A'	344	327	1.41
22	A'	283	269	0.05
23	A"	3171	3010	35.98
24	A"	3163	3002	4.88
25	A"	3137	2977	2.66
26	A"	3067	2912	15.53
27	A"	1548	1470	2.45
28	A"	1532	1455	0.04
29	A"	1525	1447	0.02
30	A"	1443	1370	11.66
31	A"	1297	1231	23.93
32	A"	1072	1018	1.69
33	A"	982	932	0.00
34	A"	935	887	0.00
35	A"	471	447	13.21
36	A"	347	330	32.39
37	A"	324	308	78.56
38	A"	272	258	3.98
39	A"	219	208	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.012	0.000
O2	-0.485	1.366	0.000
C3	1.521	0.148	0.000
C4	-0.485	-0.706	1.262
C5	-0.485	-0.706	-1.262
H6	-1.454	1.322	0.000
H7	1.999	-0.835	0.000
H8	1.848	0.698	-0.886
H9	1.848	0.698	0.886
H10	-0.094	-1.726	1.317
H11	-0.094	-1.726	-1.317
H12	-0.163	-0.159	2.152
H13	-1.579	-0.767	1.274
H14	-0.163	-0.159	-2.152
H15	-1.579	-0.767	-1.274

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4381	1.5254	1.5311	1.5311	1.9576	2.1706	2.1601	2.1601	2.1833	2.1833	2.1650	2.1748	2.1650	2.1748
O2	1.4381		2.3464	2.4257	2.4257	0.9705	3.3191	2.5834	2.5834	3.3836	3.3836	2.6569	2.7151	2.6569	2.7151
C3	1.5254	2.3464		2.5185	2.5185	3.1981	1.0935	1.0929	1.0929	2.8024	2.8024	2.7496	3.4743	2.7496	3.4743
C4	1.5311	2.4257	2.5185		2.5237	2.5772	2.7895	3.4679	2.7489	1.0942	2.8010	1.0929	1.0962	3.4722	2.7630
C5	1.5311	2.4257	2.5185	2.5237		2.5772	2.7895	2.7489	3.4679	2.8010	1.0942	3.4722	2.7630	1.0929	1.0962
H6	1.9576	0.9705	3.1981	2.5772	2.5772		4.0719	3.4757	3.4757	3.5881	3.5881	2.9137	2.4500	2.9137	2.4500
H7	2.1706	3.3191	1.0935	2.7895	2.7895	4.0719		1.7771	1.7771	2.6288	2.6288	3.1250	3.7995	3.1250	3.7995
H8	2.1601	2.5834	1.0929	3.4679	2.7489	3.4757	1.7771		1.7711	3.8081	3.1362	3.7427	4.3083	2.5269	3.7479
H9	2.1601	2.5834	1.0929	2.7489	3.4679	3.4757	1.7771	1.7711		3.1362	3.8081	2.5269	3.7479	3.7427	4.3083
H10	2.1833	3.3836	2.8024	1.0942	2.8010	3.5881	2.6288	3.8081	3.1362		2.6342	1.7771	1.7686	3.8073	3.1373
H11	2.1833	3.3836	2.8024	2.8010	1.0942	3.5881	2.6288	3.1362	3.8081	2.6342		3.8073	3.1373	1.7771	1.7686
H12	2.1650	2.6569	2.7496	1.0929	3.4722	2.9137	3.1250	3.7427	2.5269	1.7771	3.8073		1.7733	4.3038	3.7570
H13	2.1748	2.7151	3.4743	1.0962	2.7630	2.4500	3.7995	4.3083	3.7479	1.7686	3.1373	1.7733		3.7570	2.5489
H14	2.1650	2.6569	2.7496	3.4722	1.0929	2.9137	3.1250	2.5269	3.7427	3.8073	1.7771	4.3038	3.7570		1.7733
H15	2.1748	2.7151	3.4743	2.7630	1.0962	2.4500	3.7995	3.7479	4.3083	3.1373	1.7686	3.7570	2.5489	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.971	C1	C5	H3	34.442
C1	C5	H4	34.499	C1	C9	H6	30.679
C1	C9	H7	66.081	C1	C9	H8	65.799
C1	C13	H10	66.308	C1	C13	H11	44.064
C1	C13	H12	65.592	C1	O15	H14	65.592
H2	C5	H3	56.626	H2	C5	H4	58.654
H3	C5	H4	59.932	C5	C1	C9	139.307
C5	C1	C13	94.824	C5	C1	O15	28.140
H6	C9	H7	96.235	H6	C9	H8	75.239
H7	C9	H8	60.112	C9	C1	C13	119.667
C9	C1	O15	167.269	H10	C13	H11	57.078
H10	C13	H12	60.228	H11	C13	H12	97.790
C13	C1	O15	71.748

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

using model chemistry: B2PLYP/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	0.296
2	O	-0.685
3	C	-0.451
4	C	-0.465
5	C	-0.465
6	H	0.401
7	H	0.144
8	H	0.162
9	H	0.162
10	H	0.149
11	H	0.149
12	H	0.165
13	H	0.137
14	H	0.165
15	H	0.137

	x	y	z
x	7.166	-0.019	0.000
y	-0.019	6.679	0.000
z	0.000	0.000	6.745

<r²>	125.523
(<r²>)^1/2	11.204

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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