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	hartrees
Energy at 0K	-43.853292
Energy at 298.15K	-43.864266
HF Energy	-43.369650
Nuclear repulsion energy	105.647151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3540	6.68
2	A'	3067	2994	56.13
3	A'	2988	2916	41.47
4	A'	2964	2893	31.26
5	A'	2959	2888	97.84
6	A'	2954	2883	10.99
7	A'	1550	1513	2.09
8	A'	1535	1498	7.18
9	A'	1521	1485	0.58
10	A'	1514	1478	0.42
11	A'	1455	1420	7.82
12	A'	1445	1411	6.12
13	A'	1409	1375	0.85
14	A'	1325	1294	3.47
15	A'	1231	1201	42.17
16	A'	1110	1084	0.86
17	A'	1074	1048	8.67
18	A'	1019	994	46.53
19	A'	961	938	28.93
20	A'	895	874	22.11
21	A'	416	406	17.83
22	A'	389	379	0.17
23	A'	178	174	4.19
24	A"	3070	2997	145.95
25	A"	3059	2985	3.08
26	A"	3018	2945	32.94
27	A"	3013	2940	10.82
28	A"	1526	1489	7.19
29	A"	1321	1289	0.57
30	A"	1309	1278	1.51
31	A"	1259	1229	0.02
32	A"	1174	1145	1.56
33	A"	953	930	0.04
34	A"	822	802	1.24
35	A"	736	719	1.05
36	A"	240	234	148.81
37	A"	225	220	15.16
38	A"	106	104	0.34
39	A"	90	88	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-0.379	0.000
C2	0.000	0.339	0.000
C3	-1.199	-0.665	0.000
C4	-2.583	0.062	0.000
O5	2.418	0.689	0.000
H6	1.479	-1.010	0.903
H7	1.479	-1.010	-0.903
H8	-0.054	0.987	0.893
H9	-0.054	0.987	-0.893
H10	-1.127	-1.318	0.892
H11	-1.127	-1.318	-0.892
H12	-3.415	-0.664	0.000
H13	-2.684	0.701	0.894
H14	-2.684	0.701	-0.894
H15	3.317	0.289	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5470	2.5859	3.9785	1.4957	1.1069	1.1069	2.1658	2.1658	2.8130	2.8130	4.7940	4.2898	4.2898	2.0574
C2	1.5470		1.5641	2.5983	2.4430	2.1959	2.1959	1.1047	1.1047	2.1927	2.1927	3.5591	2.8519	2.8519	3.3170
C3	2.5859	1.5641		1.5633	3.8624	2.8478	2.8478	2.1995	2.1995	1.1072	1.1072	2.2156	2.2069	2.2069	4.6157
C4	3.9785	2.5983	1.5633		5.0405	4.2976	4.2976	2.8375	2.8375	2.1953	2.1953	1.1033	1.1042	1.1042	5.9045
O5	1.4957	2.4430	3.8624	5.0405		2.1406	2.1406	2.6449	2.6449	4.1697	4.1697	5.9876	5.1792	5.1792	0.9839
H6	1.1069	2.1959	2.8478	4.2976	2.1406		1.8058	2.5171	3.0922	2.6243	3.1792	4.9889	4.5009	4.8465	2.4242
H7	1.1069	2.1959	2.8478	4.2976	2.1406	1.8058		3.0922	2.5171	3.1792	2.6243	4.9889	4.8465	4.5009	2.4242
H8	2.1658	1.1047	2.1995	2.8375	2.6449	2.5171	3.0922		1.7863	2.5416	3.1057	3.8493	2.6450	3.1924	3.5560
H9	2.1658	1.1047	2.1995	2.8375	2.6449	3.0922	2.5171	1.7863		3.1057	2.5416	3.8493	3.1924	2.6450	3.5560
H10	2.8130	2.1927	1.1072	2.1953	4.1697	2.6243	3.1792	2.5416	3.1057		1.7833	2.5413	2.5495	3.1128	4.8083
H11	2.8130	2.1927	1.1072	2.1953	4.1697	3.1792	2.6243	3.1057	2.5416	1.7833		2.5413	3.1128	2.5495	4.8083
H12	4.7940	3.5591	2.2156	1.1033	5.9876	4.9889	4.9889	3.8493	3.8493	2.5413	2.5413		1.7884	1.7884	6.7986
H13	4.2898	2.8519	2.2069	1.1042	5.1792	4.5009	4.8465	2.6450	3.1924	2.5495	3.1128	1.7884		1.7888	6.0805
H14	4.2898	2.8519	2.2069	1.1042	5.1792	4.8465	4.5009	3.1924	2.6450	3.1128	2.5495	1.7884	1.7888		6.0805
H15	2.0574	3.3170	4.6157	5.9045	0.9839	2.4242	2.4242	3.5560	3.5560	4.8083	4.8083	6.7986	6.0805	6.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.439	C1	C2	H8	108.377
C1	C2	H9	108.377	C1	O5	H15	110.431
C2	C1	O5	106.807	C2	C1	H6	110.577
C2	C1	H7	110.577	C2	C3	C4	112.368
C2	C3	H10	109.141	C2	C3	H11	109.141
C3	C2	H8	109.811	C3	C2	H9	109.811
C3	C4	H12	111.200	C3	C4	H13	110.464
C3	C4	H14	110.464	C4	C3	H10	109.389
C4	C3	H11	109.389	O5	C1	H6	109.764
O5	C1	H7	109.764	H6	C1	H7	109.318
H8	C2	H9	107.905	H10	C3	H11	107.281
H12	C4	H13	108.213	H12	C4	H14	108.213
H13	C4	H14	108.188

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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