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	hartrees
Energy at 0K	-233.265889
Energy at 298.15K	-233.277114
HF Energy	-232.238184
Nuclear repulsion energy	186.414855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3687	35.87
2	A'	3166	3006	28.03
3	A'	3096	2940	45.03
4	A'	3089	2933	20.96
5	A'	3081	2925	12.30
6	A'	3048	2894	45.54
7	A'	1552	1474	2.78
8	A'	1534	1456	5.85
9	A'	1520	1443	1.22
10	A'	1509	1433	0.08
11	A'	1476	1401	5.32
12	A'	1425	1353	3.32
13	A'	1405	1333	2.42
14	A'	1320	1253	20.55
15	A'	1262	1198	30.04
16	A'	1140	1082	4.31
17	A'	1103	1047	9.14
18	A'	1091	1036	83.75
19	A'	1037	985	0.30
20	A'	928	881	11.86
21	A'	444	422	12.40
22	A'	399	379	0.11
23	A'	183	174	2.33
24	A"	3161	3001	42.45
25	A"	3138	2979	32.04
26	A"	3105	2948	2.44
27	A"	3076	2921	32.29
28	A"	1528	1451	7.52
29	A"	1343	1275	0.01
30	A"	1338	1270	0.77
31	A"	1267	1203	0.31
32	A"	1204	1143	1.62
33	A"	968	919	0.04
34	A"	824	782	0.77
35	A"	758	720	1.92
36	A"	274	260	83.83
37	A"	264	251	24.06
38	A"	121	115	2.38
39	A"	109	104	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.336	-0.355	0.000
C2	0.000	0.338	0.000
C3	-1.160	-0.637	0.000
C4	-2.503	0.069	0.000
O5	2.346	0.642	0.000
H6	1.416	-0.993	0.881
H7	1.416	-0.993	-0.881
H8	-0.056	0.983	0.874
H9	-0.056	0.983	-0.874
H10	-1.089	-1.284	0.872
H11	-1.089	-1.284	-0.872
H12	-3.327	-0.638	0.000
H13	-2.605	0.702	0.877
H14	-2.605	0.702	-0.877
H15	3.197	0.199	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5051	2.5122	3.8627	1.4188	1.0907	1.0907	2.1194	2.1194	2.7389	2.7389	4.6714	4.1729	4.1729	1.9414
C2	1.5051		1.5157	2.5180	2.3652	2.1337	2.1337	1.0875	1.0875	2.1394	2.1394	3.4672	2.7721	2.7721	3.1996
C3	2.5122	1.5157		1.5169	3.7319	2.7460	2.7460	2.1463	2.1463	1.0883	1.0883	2.1664	2.1553	2.1553	4.4364
C4	3.8627	2.5180	1.5169		4.8829	4.1550	4.1550	2.7549	2.7549	2.1427	2.1427	1.0852	1.0862	1.0862	5.7015
O5	1.4188	2.3652	3.7319	4.8829		2.0767	2.0767	2.5786	2.5786	4.0327	4.0327	5.8152	5.0277	5.0277	0.9591
H6	1.0907	2.1337	2.7460	4.1550	2.0767		1.7625	2.4637	3.0251	2.5213	3.0709	4.8368	4.3628	4.7037	2.3169
H7	1.0907	2.1337	2.7460	4.1550	2.0767	1.7625		3.0251	2.4637	3.0709	2.5213	4.8368	4.7037	4.3628	2.3169
H8	2.1194	1.0875	2.1463	2.7549	2.5786	2.4637	3.0251		1.7482	2.4909	3.0419	3.7537	2.5639	3.1048	3.4581
H9	2.1194	1.0875	2.1463	2.7549	2.5786	3.0251	2.4637	1.7482		3.0419	2.4909	3.7537	3.1048	2.5639	3.4581
H10	2.7389	2.1394	1.0883	2.1427	4.0327	2.5213	3.0709	2.4909	3.0419		1.7439	2.4872	2.4980	3.0493	4.6176
H11	2.7389	2.1394	1.0883	2.1427	4.0327	3.0709	2.5213	3.0419	2.4909	1.7439		2.4872	3.0493	2.4980	4.6176
H12	4.6714	3.4672	2.1664	1.0852	5.8152	4.8368	4.8368	3.7537	3.7537	2.4872	2.4872		1.7567	1.7567	6.5769
H13	4.1729	2.7721	2.1553	1.0862	5.0277	4.3628	4.7037	2.5639	3.1048	2.4980	3.0493	1.7567		1.7539	5.8885
H14	4.1729	2.7721	2.1553	1.0862	5.0277	4.7037	4.3628	3.1048	2.5639	3.0493	2.4980	1.7567	1.7539		5.8885
H15	1.9414	3.1996	4.4364	5.7015	0.9591	2.3169	2.3169	3.4581	3.4581	4.6176	4.6176	6.5769	5.8885	5.8885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.535	C1	C2	H8	108.593
C1	C2	H9	108.593	C1	O5	H15	107.896
C2	C1	O5	107.946	C2	C1	H6	109.533
C2	C1	H7	109.533	C2	C3	C4	112.261
C2	C3	H10	109.395	C2	C3	H11	109.395
C3	C2	H8	109.984	C3	C2	H9	109.984
C3	C4	H12	111.648	C3	C4	H13	110.689
C3	C4	H14	110.689	C4	C3	H10	109.567
C4	C3	H11	109.567	O5	C1	H6	111.015
O5	C1	H7	111.015	H6	C1	H7	107.789
H8	C2	H9	106.980	H10	C3	H11	106.489
H12	C4	H13	107.998	H12	C4	H14	107.998
H13	C4	H14	107.671

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

using model chemistry: MP2=FULL/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-Butanol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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