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	hartrees
Energy at 0K	-233.476273
Energy at 298.15K	-233.487408
HF Energy	-233.476273
Nuclear repulsion energy	185.671969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3738	34.70
2	A'	3117	2997	33.18
3	A'	3043	2925	58.07
4	A'	3039	2922	15.30
5	A'	3026	2910	18.49
6	A'	2986	2871	52.40
7	A'	1517	1459	4.00
8	A'	1501	1443	6.71
9	A'	1487	1430	0.92
10	A'	1481	1424	0.14
11	A'	1452	1396	5.44
12	A'	1406	1352	3.32
13	A'	1392	1338	3.56
14	A'	1310	1260	21.61
15	A'	1245	1197	31.90
16	A'	1125	1082	8.46
17	A'	1090	1048	53.91
18	A'	1078	1037	44.36
19	A'	1021	981	0.10
20	A'	914	879	12.28
21	A'	441	424	12.71
22	A'	396	380	0.07
23	A'	183	176	2.23
24	A"	3111	2991	53.69
25	A"	3088	2969	33.16
26	A"	3054	2936	2.72
27	A"	3015	2899	35.15
28	A"	1491	1433	8.11
29	A"	1325	1274	0.01
30	A"	1315	1264	0.78
31	A"	1247	1199	0.11
32	A"	1184	1138	1.42
33	A"	952	915	0.00
34	A"	809	778	0.73
35	A"	739	711	2.74
36	A"	269	259	106.23
37	A"	246	237	2.41
38	A"	113	109	1.80
39	A"	110	106	4.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	-0.350	0.000
C2	0.000	0.342	0.000
C3	-1.166	-0.634	0.000
C4	-2.516	0.063	0.000
O5	2.358	0.638	0.000
H6	1.429	-0.994	0.886
H7	1.429	-0.994	-0.886
H8	-0.057	0.994	0.877
H9	-0.057	0.994	-0.877
H10	-1.093	-1.289	0.875
H11	-1.093	-1.289	-0.875
H12	-3.338	-0.655	0.000
H13	-2.630	0.699	0.881
H14	-2.630	0.699	-0.881
H15	3.212	0.204	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5104	2.5245	3.8810	1.4169	1.0986	1.0986	2.1298	2.1298	2.7533	2.7533	4.6908	4.2028	4.2028	1.9500
C2	1.5104		1.5201	2.5316	2.3768	2.1470	2.1470	1.0947	1.0947	2.1493	2.1493	3.4839	2.7971	2.7971	3.2153
C3	2.5245	1.5201		1.5197	3.7466	2.7651	2.7651	2.1562	2.1562	1.0955	1.0955	2.1725	2.1677	2.1677	4.4576
C4	3.8810	2.5316	1.5197		4.9083	4.1790	4.1790	2.7719	2.7719	2.1491	2.1491	1.0916	1.0928	1.0928	5.7303
O5	1.4169	2.3768	3.7466	4.9083		2.0766	2.0766	2.5943	2.5943	4.0486	4.0486	5.8414	5.0663	5.0663	0.9581
H6	1.0986	2.1470	2.7651	4.1790	2.0766		1.7723	2.4818	3.0444	2.5390	3.0901	4.8602	4.3980	4.7398	2.3240
H7	1.0986	2.1470	2.7651	4.1790	2.0766	1.7723		3.0444	2.4818	3.0901	2.5390	4.8602	4.7398	4.3980	2.3240
H8	2.1298	1.0947	2.1562	2.7719	2.5943	2.4818	3.0444		1.7542	2.5071	3.0588	3.7757	2.5902	3.1306	3.4761
H9	2.1298	1.0947	2.1562	2.7719	2.5943	3.0444	2.4818	1.7542		3.0588	2.5071	3.7757	3.1306	2.5902	3.4761
H10	2.7533	2.1493	1.0955	2.1491	4.0486	2.5390	3.0901	2.5071	3.0588		1.7503	2.4914	2.5131	3.0660	4.6402
H11	2.7533	2.1493	1.0955	2.1491	4.0486	3.0901	2.5390	3.0588	2.5071	1.7503		2.4914	3.0660	2.5131	4.6402
H12	4.6908	3.4839	2.1725	1.0916	5.8414	4.8602	4.8602	3.7757	3.7757	2.4914	2.4914		1.7641	1.7641	6.6066
H13	4.2028	2.7971	2.1677	1.0928	5.0663	4.3980	4.7398	2.5902	3.1306	2.5131	3.0660	1.7641		1.7623	5.9296
H14	4.2028	2.7971	2.1677	1.0928	5.0663	4.7398	4.3980	3.1306	2.5902	3.0660	2.5131	1.7641	1.7623		5.9296
H15	1.9500	3.2153	4.4576	5.7303	0.9581	2.3240	2.3240	3.4761	3.4761	4.6402	4.6402	6.6066	5.9296	5.9296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.821	C1	C2	H8	108.625
C1	C2	H9	108.625	C1	O5	H15	108.839
C2	C1	O5	108.530	C2	C1	H6	109.747
C2	C1	H7	109.747	C2	C3	C4	112.778
C2	C3	H10	109.441	C2	C3	H11	109.441
C3	C2	H8	110.031	C3	C2	H9	110.031
C3	C4	H12	111.544	C3	C4	H13	111.090
C3	C4	H14	111.090	C4	C3	H10	109.456
C4	C3	H11	109.456	O5	C1	H6	110.641
O5	C1	H7	110.641	H6	C1	H7	107.529
H8	C2	H9	106.493	H10	C3	H11	106.045
H12	C4	H13	107.725	H12	C4	H14	107.725
H13	C4	H14	107.482

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

using model chemistry: PBE1PBE/aug-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	-0.223
2	C	-0.179
3	C	-0.255
4	C	-0.806
5	O	-0.477
6	H	0.192
7	H	0.192
8	H	0.210
9	H	0.210
10	H	0.190
11	H	0.190
12	H	0.209
13	H	0.223
14	H	0.223
15	H	0.101

	x	y	z	Total
	0.143	-1.514	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	10.106	0.073	0.000
y	0.073	8.142	0.000
z	0.000	0.000	7.515

<r²>	185.785
(<r²>)^1/2	13.630

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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