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	hartrees
Energy at 0K	-231.345754
Energy at 298.15K	-231.357000
HF Energy	-230.859185
Nuclear repulsion energy	182.898690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3338	0.53
2	A'	3155	3001	30.35
3	A'	3100	2949	23.93
4	A'	3081	2931	19.05
5	A'	3074	2925	17.38
6	A'	3031	2883	38.90
7	A'	1632	1552	2.63
8	A'	1608	1529	6.22
9	A'	1596	1518	1.77
10	A'	1589	1512	0.10
11	A'	1501	1428	5.07
12	A'	1493	1420	4.86
13	A'	1432	1363	1.91
14	A'	1370	1303	10.80
15	A'	1281	1218	48.33
16	A'	1149	1093	0.31
17	A'	1059	1008	0.76
18	A'	1023	973	47.83
19	A'	990	941	1.48
20	A'	913	869	21.15
21	A'	428	407	15.39
22	A'	405	385	0.26
23	A'	186	177	4.13
24	A"	3160	3006	70.83
25	A"	3149	2996	3.22
26	A"	3110	2959	5.21
27	A"	3063	2914	54.43
28	A"	1603	1525	6.74
29	A"	1391	1323	0.17
30	A"	1383	1315	2.03
31	A"	1307	1243	0.06
32	A"	1223	1163	1.63
33	A"	1016	966	0.02
34	A"	865	823	1.63
35	A"	776	738	2.72
36	A"	298	283	139.32
37	A"	258	245	0.85
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	-1.176	-0.671	0.000
C4	-2.550	0.046	0.000
O5	2.371	0.710	0.000
H6	1.451	-1.008	0.890
H7	1.451	-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	-2.646	0.680	0.888
H14	-2.646	0.680	-0.888
H15	3.267	0.283	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5345	2.5590	3.9368	1.4731	1.1003	1.1003	2.1463	2.1463	2.7860	2.7860	4.7466	4.2396	4.2396	2.0094
C2	1.5345		1.5469	2.5663	2.4004	2.1673	2.1673	1.0959	1.0959	2.1722	2.1722	3.5201	2.8125	2.8125	3.2672
C3	2.5590	1.5469		1.5501	3.8059	2.7932	2.7932	2.1819	2.1819	1.0979	1.0979	2.1955	2.1856	2.1856	4.5437
C4	3.9368	2.5663	1.5501		4.9654	4.2316	4.2316	2.8072	2.8072	2.1778	2.1778	1.0954	1.0956	1.0956	5.8216
O5	1.4731	2.4004	3.8059	4.9654		2.1425	2.1425	2.5955	2.5955	4.1153	4.1153	5.9076	5.0949	5.0949	0.9926
H6	1.1003	2.1673	2.7932	4.2316	2.1425		1.7800	2.4917	3.0594	2.5689	3.1223	4.9140	4.4306	4.7741	2.3994
H7	1.1003	2.1673	2.7932	4.2316	2.1425	1.7800		3.0594	2.4917	3.1223	2.5689	4.9140	4.7741	4.4306	2.3994
H8	2.1463	1.0959	2.1819	2.8072	2.5955	2.4917	3.0594		1.7703	2.5219	3.0810	3.8119	2.6087	3.1544	3.5067
H9	2.1463	1.0959	2.1819	2.8072	2.5955	3.0594	2.4917	1.7703		3.0810	2.5219	3.8119	3.1544	2.6087	3.5067
H10	2.7860	2.1722	1.0979	2.1778	4.1153	2.5689	3.1223	2.5219	3.0810		1.7694	2.5196	2.5257	3.0858	4.7338
H11	2.7860	2.1722	1.0979	2.1778	4.1153	3.1223	2.5689	3.0810	2.5219	1.7694		2.5196	3.0858	2.5257	4.7338
H12	4.7466	3.5201	2.1955	1.0954	5.9076	4.9140	4.9140	3.8119	3.8119	2.5196	2.5196		1.7783	1.7783	6.7072
H13	4.2396	2.8125	2.1856	1.0956	5.0949	4.4306	4.7741	2.6087	3.1544	2.5257	3.0858	1.7783		1.7763	5.9923
H14	4.2396	2.8125	2.1856	1.0956	5.0949	4.7741	4.4306	3.1544	2.6087	3.0858	2.5257	1.7783	1.7763		5.9923
H15	2.0094	3.2672	4.5437	5.8216	0.9926	2.3994	2.3994	3.5067	3.5067	4.7338	4.7338	6.7072	5.9923	5.9923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.296	C1	C2	H8	108.206
C1	C2	H9	108.206	C1	O5	H15	107.565
C2	C1	O5	105.881	C2	C1	H6	109.580
C2	C1	H7	109.580	C2	C3	C4	111.913
C2	C3	H10	109.252	C2	C3	H11	109.252
C3	C2	H8	110.128	C3	C2	H9	110.128
C3	C4	H12	111.003	C3	C4	H13	110.211
C3	C4	H14	110.211	C4	C3	H10	109.471
C4	C3	H11	109.471	O5	C1	H6	111.902
O5	C1	H7	111.902	H6	C1	H7	107.968
H8	C2	H9	107.740	H10	C3	H11	107.372
H12	C4	H13	108.510	H12	C4	H14	108.510
H13	C4	H14	108.324

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

using model chemistry: MP2/3-21G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: MP2/3-21G*

States and conformations

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