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	hartrees
Energy at 0K	-229.539426
Energy at 298.15K	-229.550417
HF Energy	-229.288351
Nuclear repulsion energy	181.127783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3371	48.76
2	A'	3553	3098	3.44
3	A'	3409	2973	6.33
4	A'	3401	2966	3.16
5	A'	3374	2942	3.59
6	A'	3323	2897	13.19
7	A'	1747	1523	0.19
8	A'	1742	1519	1.76
9	A'	1727	1506	0.12
10	A'	1714	1494	0.65
11	A'	1670	1456	9.04
12	A'	1626	1417	0.68
13	A'	1582	1379	3.69
14	A'	1491	1300	1.71
15	A'	1393	1215	32.13
16	A'	1247	1087	0.57
17	A'	1204	1050	4.45
18	A'	1179	1028	0.85
19	A'	1110	968	1.91
20	A'	1006	877	4.80
21	A'	436	380	5.05
22	A'	413	360	0.02
23	A'	193	168	1.69
24	A"	3555	3100	4.83
25	A"	3526	3074	7.66
26	A"	3511	3061	1.00
27	A"	3429	2990	18.82
28	A"	1736	1514	1.43
29	A"	1469	1281	0.02
30	A"	1448	1262	0.05
31	A"	1383	1206	0.15
32	A"	1274	1111	5.25
33	A"	1057	921	0.12
34	A"	891	777	1.58
35	A"	802	699	1.73
36	A"	349	304	63.27
37	A"	241	211	0.02
38	A"	114	100	2.78
39	A"	101	88	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-0.386	0.000
C2	0.000	0.363	0.000
C3	-1.207	-0.630	0.000
C4	-2.579	0.110	0.000
O5	2.436	0.621	0.000
H6	1.435	-1.047	0.897
H7	1.435	-1.047	-0.897
H8	-0.052	1.016	0.892
H9	-0.052	1.016	-0.892
H10	-1.143	-1.284	0.891
H11	-1.143	-1.284	-0.891
H12	-3.413	-0.613	0.000
H13	-2.677	0.750	0.894
H14	-2.677	0.750	-0.894
H15	3.267	0.034	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5651	2.5930	3.9847	1.4629	1.1164	1.1164	2.1897	2.1897	2.8174	2.8174	4.7925	4.3015	4.3015	1.9380
C2	1.5651		1.5631	2.5915	2.4499	2.2031	2.2031	1.1063	1.1063	2.1937	2.1937	3.5494	2.8486	2.8486	3.2831
C3	2.5930	1.5631		1.5595	3.8520	2.8212	2.8212	2.1995	2.1995	1.1068	1.1068	2.2058	2.2058	2.2058	4.5225
C4	3.9847	2.5915	1.5595		5.0413	4.2732	4.2732	2.8284	2.8284	2.1912	2.1912	1.1035	1.1034	1.1034	5.8463
O5	1.4629	2.4499	3.8520	5.0413		2.1423	2.1423	2.6728	2.6728	4.1511	4.1511	5.9776	5.1923	5.1923	1.0169
H6	1.1164	2.2031	2.8212	4.2732	2.1423		1.7940	2.5435	3.1094	2.5889	3.1462	4.9492	4.4879	4.8319	2.3081
H7	1.1164	2.2031	2.8212	4.2732	2.1423	1.7940		3.1094	2.5435	3.1462	2.5889	4.9492	4.8319	4.4879	2.3081
H8	2.1897	1.1063	2.1995	2.8284	2.6728	2.5435	3.1094		1.7832	2.5454	3.1074	3.8392	2.6380	3.1853	3.5741
H9	2.1897	1.1063	2.1995	2.8284	2.6728	3.1094	2.5435	1.7832		3.1074	2.5454	3.8392	3.1853	2.6380	3.5741
H10	2.8174	2.1937	1.1068	2.1912	4.1511	2.5889	3.1462	2.5454	3.1074		1.7816	2.5291	2.5479	3.1106	4.6875
H11	2.8174	2.1937	1.1068	2.1912	4.1511	3.1462	2.5889	3.1074	2.5454	1.7816		2.5291	3.1106	2.5479	4.6875
H12	4.7925	3.5494	2.2058	1.1035	5.9776	4.9492	4.9492	3.8392	3.8392	2.5291	2.5291		1.7883	1.7883	6.7104
H13	4.3015	2.8486	2.2058	1.1034	5.1923	4.4879	4.8319	2.6380	3.1853	2.5479	3.1106	1.7883		1.7872	6.0528
H14	4.3015	2.8486	2.2058	1.1034	5.1923	4.8319	4.4879	3.1853	2.6380	3.1106	2.5479	1.7883	1.7872		6.0528
H15	1.9380	3.2831	4.5225	5.8463	1.0169	2.3081	2.3081	3.5741	3.5741	4.6875	4.6875	6.7104	6.0528	6.0528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.973	C1	C2	H8	108.891
C1	C2	H9	108.891	C1	O5	H15	101.273
C2	C1	O5	107.961	C2	C1	H6	109.346
C2	C1	H7	109.346	C2	C3	C4	112.186
C2	C3	H10	109.310	C2	C3	H11	109.310
C3	C2	H8	109.784	C3	C2	H9	109.784
C3	C4	H12	110.688	C3	C4	H13	110.692
C3	C4	H14	110.692	C4	C3	H10	109.361
C4	C3	H11	109.361	O5	C1	H6	111.615
O5	C1	H7	111.615	H6	C1	H7	106.929
H8	C2	H9	107.401	H10	C3	H11	107.183
H12	C4	H13	108.252	H12	C4	H14	108.252
H13	C4	H14	108.169

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: MP2/STO-3G

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-Butanol)

using model chemistry: MP2/STO-3G

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)