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	hartrees
Energy at 0K	-233.210846
Energy at 298.15K	-233.222069
HF Energy	-232.240295
Nuclear repulsion energy	193.655825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3665	29.23
2	A	3152	3004	25.46
3	A	3148	3000	21.62
4	A	3142	2994	42.77
5	A	3136	2988	14.96
6	A	3129	2982	18.12
7	A	3076	2931	15.83
8	A	3056	2912	20.15
9	A	3051	2907	19.87
10	A	3025	2882	37.78
11	A	1532	1460	14.52
12	A	1521	1449	5.44
13	A	1517	1446	0.50
14	A	1510	1439	3.45
15	A	1501	1431	0.87
16	A	1428	1361	22.02
17	A	1411	1345	3.98
18	A	1403	1337	12.34
19	A	1389	1324	1.46
20	A	1366	1302	5.05
21	A	1327	1265	0.12
22	A	1252	1193	10.68
23	A	1209	1152	0.13
24	A	1169	1114	2.20
25	A	1125	1072	7.53
26	A	1079	1028	119.23
27	A	982	936	0.14
28	A	961	916	7.89
29	A	932	888	0.38
30	A	908	865	6.66
31	A	833	794	6.04
32	A	491	468	4.58
33	A	416	396	1.00
34	A	353	336	2.28
35	A	278	265	68.36
36	A	262	250	0.82
37	A	242	231	46.76
38	A	221	211	3.10
39	A	126	120	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.004	-0.356
C2	-0.769	-0.691	0.240
C3	1.708	-0.760	0.029
C4	0.532	1.453	0.106
O5	-2.003	-0.115	-0.159
H6	0.333	-0.014	-1.443
H7	1.659	-1.798	-0.305
H8	2.590	-0.302	-0.417
H9	1.843	-0.760	1.113
H10	-0.343	2.025	-0.206
H11	0.610	1.505	1.195
H12	1.410	1.941	-0.316
H13	-0.796	-1.726	-0.102
H14	-0.672	-0.707	1.333
H15	-2.117	0.720	0.303

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5220	1.5234	1.5229	2.4613	1.0935	2.1721	2.1654	2.1649	2.1749	2.1638	2.1638	2.1455	2.1473	2.7423
C2	1.5220		2.4865	2.5108	1.4190	2.1220	2.7236	3.4447	2.7544	2.7845	2.7628	3.4619	1.0904	1.0974	1.9516
C3	1.5234	2.4865		2.5075	3.7712	2.1482	1.0909	1.0899	1.0921	3.4667	2.7737	2.7400	2.6868	2.7143	4.1098
C4	1.5229	2.5108	2.5075		2.9922	2.1425	3.4652	2.7553	2.7620	1.0906	1.0930	1.0901	3.4511	2.7607	2.7551
O5	2.4613	1.4190	3.7712	2.9922		2.6674	4.0330	4.6043	4.1015	2.7087	3.3593	3.9881	2.0133	2.0849	0.9605
H6	1.0935	2.1220	2.1482	2.1425	2.6674		2.4976	2.4963	3.0608	2.4784	3.0563	2.5011	2.4499	3.0325	3.0961
H7	2.1721	2.7236	1.0909	3.4652	4.0330	2.4976		1.7653	1.7664	4.3163	3.7755	3.7476	2.4649	3.0508	4.5785
H8	2.1654	3.4447	1.0899	2.7553	4.6043	2.4963	1.7653		1.7634	3.7501	3.1278	2.5371	3.6870	3.7245	4.8700
H9	2.1649	2.7544	1.0921	2.7620	4.1015	3.0608	1.7664	1.7634		3.7776	2.5793	3.0862	3.0615	2.5252	4.3035
H10	2.1749	2.7845	3.4667	1.0906	2.7087	2.4784	4.3163	3.7501	3.7776		1.7726	1.7586	3.7791	3.1529	2.2603
H11	2.1638	2.7628	2.7737	1.0930	3.3593	3.0563	3.7755	3.1278	2.5793	1.7726		1.7642	3.7543	2.5605	2.9746
H12	2.1638	3.4619	2.7400	1.0901	3.9881	2.5011	3.7476	2.5371	3.0862	1.7586	1.7642		4.2851	3.7511	3.7836
H13	2.1455	1.0904	2.6868	3.4511	2.0133	2.4499	2.4649	3.6870	3.0615	3.7791	3.7543	4.2851		1.7640	2.8081
H14	2.1473	1.0974	2.7143	2.7607	2.0849	3.0325	3.0508	3.7245	2.5252	3.1529	2.5605	3.7511	1.7640		2.2763
H15	2.7423	1.9516	4.1098	2.7551	0.9605	3.0961	4.5785	4.8700	4.3035	2.2603	2.9746	3.7836	2.8081	2.2763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.578	C1	C2	H13	109.308
C1	C2	H14	109.046	C1	C3	H7	111.297
C1	C3	H8	110.818	C1	C3	H9	110.645
C1	C4	H10	111.578	C1	C4	H11	110.539
C1	C4	H12	110.717	C2	C1	C3	109.465
C2	C1	C4	111.093	C2	C1	H6	107.315
C2	O5	H15	108.670	C3	C1	C4	110.800
C3	C1	H6	109.248	C4	C1	H6	108.835
O5	C2	H13	105.964	O5	C2	H14	111.251
H7	C3	H8	108.087	H7	C3	H9	108.034
H8	C3	H9	107.830	H10	C4	H11	108.539
H10	C4	H12	107.503	H11	C4	H12	107.828
H13	C2	H14	107.472

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: MP2/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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All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)