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	hartrees
Energy at 0K	-233.772980
Energy at 298.15K	-233.783993
HF Energy	-233.772980
Nuclear repulsion energy	199.237177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3645	7.77
2	A'	3106	3008	56.15
3	A'	3099	3001	5.79
4	A'	3080	2983	65.98
5	A'	3033	2937	11.09
6	A'	3016	2921	36.32
7	A'	1524	1476	7.53
8	A'	1513	1465	3.91
9	A'	1496	1448	0.07
10	A'	1427	1382	2.71
11	A'	1405	1360	20.84
12	A'	1362	1318	31.62
13	A'	1229	1190	39.77
14	A'	1155	1119	50.05
15	A'	1025	993	11.85
16	A'	922	892	19.50
17	A'	915	886	27.25
18	A'	741	717	2.43
19	A'	436	422	9.29
20	A'	392	379	0.20
21	A'	323	313	1.13
22	A'	260	252	0.08
23	A"	3106	3008	40.73
24	A"	3098	3000	8.26
25	A"	3074	2976	2.60
26	A"	3012	2916	19.92
27	A"	1507	1459	3.03
28	A"	1491	1443	0.03
29	A"	1483	1436	0.02
30	A"	1397	1353	11.76
31	A"	1256	1217	21.07
32	A"	1044	1011	1.37
33	A"	952	922	0.00
34	A"	904	875	0.01
35	A"	446	432	12.20
36	A"	325	315	13.52
37	A"	279	270	52.35
38	A"	239	231	30.57
39	A"	205	198	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.019	0.000
O2	-0.485	1.368	0.000
C3	1.520	0.144	0.000
C4	-0.485	-0.708	1.261
C5	-0.485	-0.708	-1.261
H6	-1.448	1.347	0.000
H7	1.990	-0.841	0.000
H8	1.851	0.691	-0.885
H9	1.851	0.691	0.885
H10	-0.095	-1.727	1.310
H11	-0.095	-1.727	-1.310
H12	-0.159	-0.166	2.152
H13	-1.577	-0.766	1.275
H14	-0.159	-0.166	-2.152
H15	-1.577	-0.766	-1.275

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4336	1.5267	1.5334	1.5334	1.9640	2.1692	2.1602	2.1602	2.1847	2.1847	2.1654	2.1738	2.1654	2.1738
O2	1.4336		2.3487	2.4290	2.4290	0.9637	3.3174	2.5878	2.5878	3.3840	3.3840	2.6629	2.7162	2.6629	2.7162
C3	1.5267	2.3487		2.5167	2.5167	3.2024	1.0917	1.0916	1.0916	2.7973	2.7973	2.7470	3.4711	2.7470	3.4711
C4	1.5334	2.4290	2.5167		2.5225	2.5963	2.7806	3.4664	2.7478	1.0929	2.7934	1.0916	1.0945	3.4708	2.7624
C5	1.5334	2.4290	2.5167	2.5225		2.5963	2.7806	2.7478	3.4664	2.7934	1.0929	3.4708	2.7624	1.0916	1.0945
H6	1.9640	0.9637	3.2024	2.5963	2.5963		4.0753	3.4780	3.4780	3.6056	3.6056	2.9293	2.4719	2.9293	2.4719
H7	2.1692	3.3174	1.0917	2.7806	2.7806	4.0753		1.7746	1.7746	2.6166	2.6166	3.1152	3.7891	3.1152	3.7891
H8	2.1602	2.5878	1.0916	3.4664	2.7478	3.4780	1.7746		1.7701	3.8013	3.1324	3.7413	4.3061	2.5258	3.7454
H9	2.1602	2.5878	1.0916	2.7478	3.4664	3.4780	1.7746	1.7701		3.1324	3.8013	2.5258	3.7454	3.7413	4.3061
H10	2.1847	3.3840	2.7973	1.0929	2.7934	3.6056	2.6166	3.8013	3.1324		2.6200	1.7747	1.7673	3.7979	3.1313
H11	2.1847	3.3840	2.7973	2.7934	1.0929	3.6056	2.6166	3.1324	3.8013	2.6200		3.7979	3.1313	1.7747	1.7673
H12	2.1654	2.6629	2.7470	1.0916	3.4708	2.9293	3.1152	3.7413	2.5258	1.7747	3.7979		1.7718	4.3034	3.7569
H13	2.1738	2.7162	3.4711	1.0945	2.7624	2.4719	3.7891	4.3061	3.7454	1.7673	3.1313	1.7718		3.7569	2.5503
H14	2.1654	2.6629	2.7470	3.4708	1.0916	2.9293	3.1152	2.5258	3.7413	3.7979	1.7747	4.3034	3.7569		1.7718
H15	2.1738	2.7162	3.4711	2.7624	1.0945	2.4719	3.7891	3.7454	4.3061	3.1313	1.7673	3.7569	2.5503	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.717	C1	C5	H3	34.582
C1	C5	H4	34.661	C1	C9	H6	30.810
C1	C9	H7	66.065	C1	C9	H8	65.814
C1	C13	H10	66.402	C1	C13	H11	44.213
C1	C13	H12	65.651	C1	O15	H14	65.651
H2	C5	H3	56.672	H2	C5	H4	58.719
H3	C5	H4	59.925	C5	C1	C9	138.974
C5	C1	C13	94.770	C5	C1	O15	28.136
H6	C9	H7	96.336	H6	C9	H8	75.258
H7	C9	H8	60.083	C9	C1	C13	119.580
C9	C1	O15	166.984	H10	C13	H11	56.777
H10	C13	H12	60.192	H11	C13	H12	97.664
C13	C1	O15	71.832

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

using model chemistry: TPSSh/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	0.205
2	O	-0.367
3	C	-0.189
4	C	-0.199
5	C	-0.199
6	H	0.195
7	H	0.056
8	H	0.067
9	H	0.067
10	H	0.055
11	H	0.055
12	H	0.073
13	H	0.053
14	H	0.073
15	H	0.053

	x	y	z	Total
	-0.753	-1.269	0.000	1.476
CHELPG
AIM
ESP

	x	y	z
x	8.444	0.092	0.000
y	0.092	7.831	0.000
z	0.000	0.000	8.226

<r²>	125.732
(<r²>)^1/2	11.213

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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