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	hartrees
Energy at 0K	-233.635585
Energy at 298.15K	-233.646680
HF Energy	-233.635585
Nuclear repulsion energy	200.596785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3691	16.20
2	A'	3144	3014	43.73
3	A'	3138	3008	5.56
4	A'	3120	2991	53.33
5	A'	3063	2936	10.74
6	A'	3048	2922	30.79
7	A'	1512	1449	9.15
8	A'	1503	1440	3.60
9	A'	1482	1420	0.09
10	A'	1418	1359	5.59
11	A'	1402	1344	34.34
12	A'	1360	1303	20.42
13	A'	1243	1192	53.32
14	A'	1157	1109	55.66
15	A'	1027	984	11.53
16	A'	946	907	38.27
17	A'	929	891	0.89
18	A'	763	731	2.35
19	A'	444	426	9.78
20	A'	397	381	0.19
21	A'	330	316	1.09
22	A'	266	255	0.10
23	A"	3143	3012	32.92
24	A"	3137	3006	5.49
25	A"	3115	2985	3.27
26	A"	3044	2918	18.27
27	A"	1495	1433	3.28
28	A"	1477	1416	0.13
29	A"	1469	1408	0.03
30	A"	1390	1333	20.45
31	A"	1267	1215	18.04
32	A"	1043	1000	1.03
33	A"	952	913	0.00
34	A"	915	877	0.11
35	A"	457	438	12.26
36	A"	333	319	13.98
37	A"	285	273	54.41
38	A"	243	233	31.51
39	A"	207	198	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.020	0.000
O2	-0.481	1.359	0.000
C3	1.509	0.139	0.000
C4	-0.481	-0.701	1.250
C5	-0.481	-0.701	-1.250
H6	-1.439	1.341	0.000
H7	1.973	-0.845	0.000
H8	1.840	0.682	-0.882
H9	1.840	0.682	0.882
H10	-0.093	-1.717	1.294
H11	-0.093	-1.717	-1.294
H12	-0.155	-0.164	2.138
H13	-1.570	-0.758	1.264
H14	-0.155	-0.164	-2.138
H15	-1.570	-0.758	-1.264

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4223	1.5151	1.5209	1.5209	1.9528	2.1554	2.1464	2.1464	2.1678	2.1678	2.1512	2.1596	2.1512	2.1596
O2	1.4223		2.3349	2.4094	2.4094	0.9578	3.2987	2.5741	2.5741	3.3593	3.3593	2.6451	2.6948	2.6451	2.6948
C3	1.5151	2.3349		2.4962	2.4962	3.1842	1.0876	1.0876	1.0876	2.7725	2.7725	2.7260	3.4474	2.7260	3.4474
C4	1.5209	2.4094	2.4962		2.5002	2.5789	2.7582	3.4422	2.7272	1.0885	2.7665	1.0877	1.0904	3.4457	2.7400
C5	1.5209	2.4094	2.4962	2.5002		2.5789	2.7582	2.7272	3.4422	2.7665	1.0885	3.4457	2.7400	1.0877	1.0904
H6	1.9528	0.9578	3.1842	2.5789	2.5789		4.0525	3.4592	3.4592	3.5830	3.5830	2.9132	2.4536	2.9132	2.4536
H7	2.1554	3.2987	1.0876	2.7582	2.7582	4.0525		1.7686	1.7686	2.5893	2.5893	3.0920	3.7629	3.0920	3.7629
H8	2.1464	2.5741	1.0876	3.4422	2.7272	3.4592	1.7686		1.7644	3.7721	3.1087	3.7170	4.2788	2.5043	3.7215
H9	2.1464	2.5741	1.0876	2.7272	3.4422	3.4592	1.7686	1.7644		3.1087	3.7721	2.5043	3.7215	3.7170	4.2788
H10	2.1678	3.3593	2.7725	1.0885	2.7665	3.5830	2.5893	3.7721	3.1087		2.5872	1.7686	1.7613	3.7669	3.1049
H11	2.1678	3.3593	2.7725	2.7665	1.0885	3.5830	2.5893	3.1087	3.7721	2.5872		3.7669	3.1049	1.7686	1.7613
H12	2.1512	2.6451	2.7260	1.0877	3.4457	2.9132	3.0920	3.7170	2.5043	1.7686	3.7669		1.7666	4.2757	3.7318
H13	2.1596	2.6948	3.4474	1.0904	2.7400	2.4536	3.7629	4.2788	3.7215	1.7613	3.1049	1.7666		3.7318	2.5272
H14	2.1512	2.6451	2.7260	3.4457	1.0877	2.9132	3.0920	2.5043	3.7170	3.7669	1.7686	4.2757	3.7318		1.7666
H15	2.1596	2.6948	3.4474	2.7400	1.0904	2.4536	3.7629	3.7215	4.2788	3.1049	1.7613	3.7318	2.5272	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.727	C1	C5	H3	34.621
C1	C5	H4	34.721	C1	C9	H6	30.766
C1	C9	H7	65.991	C1	C9	H8	65.731
C1	C13	H10	66.228	C1	C13	H11	44.258
C1	C13	H12	65.562	C1	O15	H14	65.562
H2	C5	H3	56.810	H2	C5	H4	58.746
H3	C5	H4	59.947	C5	C1	C9	139.020
C5	C1	C13	94.632	C5	C1	O15	28.226
H6	C9	H7	96.234	H6	C9	H8	75.225
H7	C9	H8	60.077	C9	C1	C13	119.598
C9	C1	O15	167.134	H10	C13	H11	56.422
H10	C13	H12	60.175	H11	C13	H12	97.483
C13	C1	O15	71.621

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

using model chemistry: B1B95/aug-cc-pVTZ

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	1.868
2	O	-0.791
3	C	-1.269
4	C	-1.371
5	C	-1.371
6	H	0.176
7	H	0.325
8	H	0.296
9	H	0.296
10	H	0.325
11	H	0.325
12	H	0.285
13	H	0.311
14	H	0.285
15	H	0.311

	x	y	z	Total
	-0.737	-1.398	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	8.669	0.085	0.000
y	0.085	8.196	0.000
z	0.000	0.000	8.572

<r²>	124.331
(<r²>)^1/2	11.150

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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