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	hartrees
Energy at 0K	-233.357063
Energy at 298.15K	-233.368082
HF Energy	-233.357063
Nuclear repulsion energy	183.811438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3651	13.00
2	A'	3050	3033	31.44
3	A'	2966	2948	41.84
4	A'	2961	2943	32.76
5	A'	2947	2930	21.42
6	A'	2868	2851	68.64
7	A'	1450	1442	2.51
8	A'	1433	1424	4.49
9	A'	1421	1413	0.99
10	A'	1413	1404	0.08
11	A'	1405	1397	6.21
12	A'	1349	1341	1.49
13	A'	1334	1326	5.66
14	A'	1261	1254	26.99
15	A'	1203	1196	28.18
16	A'	1089	1082	6.25
17	A'	1061	1055	11.39
18	A'	1039	1033	75.74
19	A'	998	992	0.30
20	A'	886	881	11.62
21	A'	427	425	11.23
22	A'	387	384	0.09
23	A'	178	177	1.98
24	A"	3043	3025	45.39
25	A"	3010	2993	44.02
26	A"	2978	2961	4.36
27	A"	2895	2878	66.80
28	A"	1421	1412	6.46
29	A"	1269	1262	0.17
30	A"	1258	1250	0.72
31	A"	1191	1184	0.00
32	A"	1135	1128	1.72
33	A"	917	911	0.01
34	A"	789	785	0.95
35	A"	731	727	3.17
36	A"	275	273	100.44
37	A"	251	250	1.56
38	A"	113	112	3.88
39	A"	110	110	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-0.337	0.000
C2	0.000	0.336	0.000
C3	-1.168	-0.655	0.000
C4	-2.537	0.030	0.000
O5	2.360	0.688	0.000
H6	1.456	-0.999	0.898
H7	1.456	-0.999	-0.898
H8	-0.062	1.001	0.889
H9	-0.062	1.001	-0.889
H10	-1.087	-1.322	0.888
H11	-1.087	-1.322	-0.888
H12	-3.364	-0.707	0.000
H13	-2.663	0.677	0.894
H14	-2.663	0.677	-0.894
H15	3.228	0.242	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5234	2.5543	3.9208	1.4275	1.1198	1.1198	2.1503	2.1503	2.7885	2.7885	4.7454	4.2503	4.2503	1.9491
C2	1.5234		1.5318	2.5553	2.3859	2.1705	2.1705	1.1124	1.1124	2.1721	2.1721	3.5226	2.8298	2.8298	3.2291
C3	2.5543	1.5318		1.5310	3.7748	2.7948	2.7948	2.1812	2.1812	1.1134	1.1134	2.1971	2.1928	2.1928	4.4862
C4	3.9208	2.5553	1.5310		4.9407	4.2204	4.2204	2.8034	2.8034	2.1727	2.1727	1.1087	1.1102	1.1102	5.7686
O5	1.4275	2.3859	3.7748	4.9407		2.1147	2.1147	2.5990	2.5990	4.0873	4.0873	5.8919	5.1019	5.1019	0.9761
H6	1.1198	2.1705	2.7948	4.2204	2.1147		1.7969	2.5116	3.0829	2.5630	3.1240	4.9122	4.4472	4.7948	2.3422
H7	1.1198	2.1705	2.7948	4.2204	2.1147	1.7969		3.0829	2.5116	3.1240	2.5630	4.9122	4.7948	4.4472	2.3422
H8	2.1503	1.1124	2.1812	2.8034	2.5990	2.5116	3.0829		1.7789	2.5392	3.0994	3.8232	2.6213	3.1704	3.4916
H9	2.1503	1.1124	2.1812	2.8034	2.5990	3.0829	2.5116	1.7789		3.0994	2.5392	3.8232	3.1704	2.6213	3.4916
H10	2.7885	2.1721	1.1134	2.1727	4.0873	2.5630	3.1240	2.5392	3.0994		1.7756	2.5208	2.5456	3.1072	4.6739
H11	2.7885	2.1721	1.1134	2.1727	4.0873	3.1240	2.5630	3.0994	2.5392	1.7756		2.5208	3.1072	2.5456	4.6739
H12	4.7454	3.5226	2.1971	1.1087	5.8919	4.9122	4.9122	3.8232	3.8232	2.5208	2.5208		1.7907	1.7907	6.6601
H13	4.2503	2.8298	2.1928	1.1102	5.1019	4.4472	4.7948	2.6213	3.1704	2.5456	3.1072	1.7907		1.7877	5.9742
H14	4.2503	2.8298	2.1928	1.1102	5.1019	4.7948	4.4472	3.1704	2.6213	3.1072	2.5456	1.7907	1.7877		5.9742
H15	1.9491	3.2291	4.4862	5.7686	0.9761	2.3422	2.3422	3.4916	3.4916	4.6739	4.6739	6.6601	5.9742	5.9742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.454	C1	C2	H8	108.321
C1	C2	H9	108.321	C1	O5	H15	106.865
C2	C1	O5	107.866	C2	C1	H6	109.458
C2	C1	H7	109.458	C2	C3	C4	113.086
C2	C3	H10	109.382	C2	C3	H11	109.382
C3	C2	H8	110.145	C3	C2	H9	110.145
C3	C4	H12	111.679	C3	C4	H13	111.239
C3	C4	H14	111.239	C4	C3	H10	109.483
C4	C3	H11	109.483	O5	C1	H6	111.666
O5	C1	H7	111.666	H6	C1	H7	106.707
H8	C2	H9	106.171	H10	C3	H11	105.763
H12	C4	H13	107.613	H12	C4	H14	107.613
H13	C4	H14	107.245

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.087
2	C	-0.045
3	C	-0.087
4	C	-0.047
5	O	-0.242
6	H	0.008
7	H	0.008
8	H	0.025
9	H	0.025
10	H	0.021
11	H	0.021
12	H	0.025
13	H	0.032
14	H	0.032
15	H	0.136

	x	y	z	Total
	0.404	-1.295	0.000	1.357
CHELPG
AIM
ESP

<r²>	188.379
(<r²>)^1/2	13.725

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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