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	hartrees
Energy at 0K	-231.354238
Energy at 298.15K	-231.365487
HF Energy	-230.859232
Nuclear repulsion energy	182.933283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3327	0.53
2	A'	3155	2991	30.21
3	A'	3101	2940	23.87
4	A'	3082	2921	19.01
5	A'	3075	2915	17.29
6	A'	3031	2874	38.86
7	A'	1632	1547	2.63
8	A'	1608	1524	6.26
9	A'	1596	1513	1.79
10	A'	1589	1506	0.10
11	A'	1502	1424	5.04
12	A'	1493	1415	4.91
13	A'	1433	1358	1.90
14	A'	1370	1299	10.76
15	A'	1281	1214	48.35
16	A'	1149	1089	0.31
17	A'	1060	1004	0.75
18	A'	1023	970	47.89
19	A'	990	939	1.49
20	A'	914	866	21.19
21	A'	428	406	15.40
22	A'	405	384	0.25
23	A'	186	176	4.13
24	A"	3161	2996	70.43
25	A"	3150	2986	3.29
26	A"	3111	2949	5.20
27	A"	3064	2904	54.36
28	A"	1603	1520	6.76
29	A"	1391	1318	0.17
30	A"	1383	1311	2.02
31	A"	1307	1239	0.06
32	A"	1223	1159	1.64
33	A"	1016	963	0.02
34	A"	865	820	1.63
35	A"	776	735	2.73
36	A"	298	283	139.43
37	A"	258	245	0.86
38	A"	124	118	7.95
39	A"	116	110	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.367	0.000
C2	0.000	0.334	0.000
C3	-1.175	-0.671	0.000
C4	-2.549	0.046	0.000
O5	2.370	0.710	0.000
H6	1.450	-1.008	0.890
H7	1.450	-1.008	-0.890
H8	-0.054	0.978	0.885
H9	-0.054	0.978	-0.885
H10	-1.100	-1.317	0.885
H11	-1.100	-1.317	-0.885
H12	-3.371	-0.679	0.000
H13	-2.645	0.680	0.888
H14	-2.645	0.680	-0.888
H15	3.266	0.283	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5342	2.5585	3.9360	1.4728	1.1002	1.1002	2.1459	2.1459	2.7855	2.7855	4.7458	4.2386	4.2386	2.0093
C2	1.5342		1.5465	2.5656	2.3999	2.1669	2.1669	1.0958	1.0958	2.1718	2.1718	3.5195	2.8118	2.8118	3.2667
C3	2.5585	1.5465		1.5498	3.8051	2.7927	2.7927	2.1815	2.1815	1.0978	1.0978	2.1952	2.1852	2.1852	4.5431
C4	3.9360	2.5656	1.5498		4.9643	4.2307	4.2307	2.8066	2.8066	2.1775	2.1775	1.0953	1.0954	1.0954	5.8205
O5	1.4728	2.3999	3.8051	4.9643		2.1421	2.1421	2.5950	2.5950	4.1146	4.1146	5.9064	5.0937	5.0937	0.9925
H6	1.1002	2.1669	2.7927	4.2307	2.1421		1.7798	2.4913	3.0589	2.5684	3.1218	4.9133	4.4298	4.7732	2.3993
H7	1.1002	2.1669	2.7927	4.2307	2.1421	1.7798		3.0589	2.4913	3.1218	2.5684	4.9133	4.7732	4.4298	2.3993
H8	2.1459	1.0958	2.1815	2.8066	2.5950	2.4913	3.0589		1.7700	2.5215	3.0805	3.8112	2.6080	3.1536	3.5061
H9	2.1459	1.0958	2.1815	2.8066	2.5950	3.0589	2.4913	1.7700		3.0805	2.5215	3.8112	3.1536	2.6080	3.5061
H10	2.7855	2.1718	1.0978	2.1775	4.1146	2.5684	3.1218	2.5215	3.0805		1.7691	2.5193	2.5253	3.0853	4.7332
H11	2.7855	2.1718	1.0978	2.1775	4.1146	3.1218	2.5684	3.0805	2.5215	1.7691		2.5193	3.0853	2.5253	4.7332
H12	4.7458	3.5195	2.1952	1.0953	5.9064	4.9133	4.9133	3.8112	3.8112	2.5193	2.5193		1.7780	1.7780	6.7062
H13	4.2386	2.8118	2.1852	1.0954	5.0937	4.4298	4.7732	2.6080	3.1536	2.5253	3.0853	1.7780		1.7760	5.9912
H14	4.2386	2.8118	2.1852	1.0954	5.0937	4.7732	4.4298	3.1536	2.6080	3.0853	2.5253	1.7780	1.7760		5.9912
H15	2.0093	3.2667	4.5431	5.8205	0.9925	2.3993	2.3993	3.5061	3.5061	4.7332	4.7332	6.7062	5.9912	5.9912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.298	C1	C2	H8	108.205
C1	C2	H9	108.205	C1	O5	H15	107.583
C2	C1	O5	105.882	C2	C1	H6	109.581
C2	C1	H7	109.581	C2	C3	C4	111.908
C2	C3	H10	109.255	C2	C3	H11	109.255
C3	C2	H8	110.129	C3	C2	H9	110.129
C3	C4	H12	111.012	C3	C4	H13	110.213
C3	C4	H14	110.213	C4	C3	H10	109.473
C4	C3	H11	109.473	O5	C1	H6	111.904
O5	C1	H7	111.904	H6	C1	H7	107.962
H8	C2	H9	107.737	H10	C3	H11	107.370
H12	C4	H13	108.506	H12	C4	H14	108.506
H13	C4	H14	108.319

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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