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	hartrees
Energy at 0K	-231.354238
Energy at 298.15K	-231.365502
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	3351	0.53
2	A'	3155	3013	30.21
3	A'	3101	2961	23.87
4	A'	3082	2942	19.01
5	A'	3075	2936	17.29
6	A'	3031	2894	38.86
7	A'	1632	1558	2.63
8	A'	1608	1535	6.26
9	A'	1596	1524	1.79
10	A'	1589	1517	0.10
11	A'	1502	1434	5.04
12	A'	1493	1426	4.91
13	A'	1433	1368	1.90
14	A'	1370	1308	10.76
15	A'	1281	1223	48.35
16	A'	1149	1097	0.31
17	A'	1060	1012	0.75
18	A'	1023	977	47.89
19	A'	990	945	1.49
20	A'	914	872	21.19
21	A'	428	409	15.40
22	A'	405	387	0.25
23	A'	186	177	4.13
24	A"	3161	3018	70.43
25	A"	3150	3007	3.29
26	A"	3111	2970	5.20
27	A"	3064	2925	54.36
28	A"	1603	1531	6.76
29	A"	1391	1328	0.17
30	A"	1383	1320	2.02
31	A"	1307	1248	0.06
32	A"	1223	1168	1.64
33	A"	1016	970	0.02
34	A"	865	826	1.63
35	A"	776	741	2.73
36	A"	298	285	139.43
37	A"	258	246	0.86
38	A"	124	119	7.95
39	A"	116	111	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)