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	hartrees
Energy at 0K	-233.761417
Energy at 298.15K	-233.772552
HF Energy	-233.761417
Nuclear repulsion energy	184.895114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3701	24.69
2	A'	3087	2984	41.26
3	A'	3026	2924	61.68
4	A'	3022	2921	18.20
5	A'	3007	2906	21.13
6	A'	2966	2867	53.31
7	A'	1529	1478	2.32
8	A'	1512	1461	5.64
9	A'	1499	1449	0.53
10	A'	1492	1442	0.28
11	A'	1456	1407	4.70
12	A'	1417	1369	2.39
13	A'	1395	1348	3.18
14	A'	1321	1277	15.24
15	A'	1246	1204	42.65
16	A'	1116	1079	0.54
17	A'	1060	1025	4.53
18	A'	1052	1017	93.52
19	A'	997	964	0.11
20	A'	907	876	13.67
21	A'	440	425	12.32
22	A'	395	381	0.13
23	A'	186	180	2.17
24	A"	3083	2980	70.60
25	A"	3062	2959	36.81
26	A"	3026	2925	4.08
27	A"	2990	2890	42.73
28	A"	1502	1452	6.78
29	A"	1330	1286	0.02
30	A"	1319	1275	0.77
31	A"	1251	1209	0.12
32	A"	1188	1148	1.71
33	A"	960	928	0.04
34	A"	818	791	0.81
35	A"	747	722	2.25
36	A"	269	260	106.02
37	A"	248	239	2.44
38	A"	114	110	1.05
39	A"	110	106	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.346	0.000
C2	0.000	0.339	0.000
C3	-1.170	-0.645	0.000
C4	-2.532	0.048	0.000
O5	2.365	0.662	0.000
H6	1.448	-0.988	0.885
H7	1.448	-0.988	-0.885
H8	-0.059	0.990	0.876
H9	-0.059	0.990	-0.876
H10	-1.097	-1.299	0.874
H11	-1.097	-1.299	-0.874
H12	-3.347	-0.676	0.000
H13	-2.651	0.682	0.881
H14	-2.651	0.682	-0.881
H15	3.226	0.236	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5177	2.5424	3.9064	1.4269	1.0972	1.0972	2.1331	2.1331	2.7715	2.7715	4.7137	4.2279	4.2279	1.9599
C2	1.5177		1.5286	2.5484	2.3871	2.1538	2.1538	1.0933	1.0933	2.1559	2.1559	3.4979	2.8142	2.8142	3.2280
C3	2.5424	1.5286		1.5280	3.7690	2.7849	2.7849	2.1620	2.1620	1.0942	1.0942	2.1776	2.1747	2.1747	4.4837
C4	3.9064	2.5484	1.5280		4.9352	4.2067	4.2067	2.7872	2.7872	2.1537	2.1537	1.0908	1.0917	1.0917	5.7612
O5	1.4269	2.3871	3.7690	4.9352		2.0843	2.0843	2.5985	2.5985	4.0733	4.0733	5.8671	5.0926	5.0926	0.9609
H6	1.0972	2.1538	2.7849	4.2067	2.0843		1.7701	2.4863	3.0469	2.5637	3.1094	4.8865	4.4260	4.7652	2.3326
H7	1.0972	2.1538	2.7849	4.2067	2.0843	1.7701		3.0469	2.4863	3.1094	2.5637	4.8865	4.7652	4.4260	2.3326
H8	2.1331	1.0933	2.1620	2.7872	2.5985	2.4863	3.0469		1.7524	2.5126	3.0623	3.7889	2.6097	3.1460	3.4830
H9	2.1331	1.0933	2.1620	2.7872	2.5985	3.0469	2.4863	1.7524		3.0623	2.5126	3.7889	3.1460	2.6097	3.4830
H10	2.7715	2.1559	1.0942	2.1537	4.0733	2.5637	3.1094	2.5126	3.0623		1.7488	2.4937	2.5179	3.0692	4.6697
H11	2.7715	2.1559	1.0942	2.1537	4.0733	3.1094	2.5637	3.0623	2.5126	1.7488		2.4937	3.0692	2.5179	4.6697
H12	4.7137	3.4979	2.1776	1.0908	5.8671	4.8865	4.8865	3.7889	3.7889	2.4937	2.4937		1.7625	1.7625	6.6367
H13	4.2279	2.8142	2.1747	1.0917	5.0926	4.4260	4.7652	2.6097	3.1460	2.5179	3.0692	1.7625		1.7613	5.9594
H14	4.2279	2.8142	2.1747	1.0917	5.0926	4.7652	4.4260	3.1460	2.6097	3.0692	2.5179	1.7625	1.7613		5.9594
H15	1.9599	3.2280	4.4837	5.7612	0.9609	2.3326	2.3326	3.4830	3.4830	4.6697	4.6697	6.6367	5.9594	5.9594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.147	C1	C2	H8	108.474
C1	C2	H9	108.474	C1	O5	H15	108.752
C2	C1	O5	108.282	C2	C1	H6	109.865
C2	C1	H7	109.865	C2	C3	C4	112.974
C2	C3	H10	109.451	C2	C3	H11	109.451
C3	C2	H8	109.990	C3	C2	H9	109.990
C3	C4	H12	111.418	C3	C4	H13	111.136
C3	C4	H14	111.136	C4	C3	H10	109.320
C4	C3	H11	109.320	O5	C1	H6	110.648
O5	C1	H7	110.648	H6	C1	H7	107.534
H8	C2	H9	106.533	H10	C3	H11	106.092
H12	C4	H13	107.716	H12	C4	H14	107.716
H13	C4	H14	107.538

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

using model chemistry: B3LYP/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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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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Number	Element	Mulliken
1	C	0.028
2	C	-0.141
3	C	-0.161
4	C	-0.301
5	O	-0.338
6	H	0.049
7	H	0.049
8	H	0.089
9	H	0.089
10	H	0.082
11	H	0.082
12	H	0.097
13	H	0.092
14	H	0.092
15	H	0.190

	x	y	z	Total
	0.240	-1.477	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	9.698	0.042	0.000
y	0.042	7.653	0.000
z	0.000	0.000	7.088

<r²>	187.589
(<r²>)^1/2	13.696

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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