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	hartrees
Energy at 0K	-232.193874
Energy at 298.15K	-232.205363
HF Energy	-232.193874
Nuclear repulsion energy	185.929391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4175	3776	29.18
2	A'	3233	2924	77.62
3	A'	3186	2882	54.87
4	A'	3174	2870	24.50
5	A'	3164	2861	88.19
6	A'	3147	2846	38.94
7	A'	1670	1511	3.09
8	A'	1643	1486	5.13
9	A'	1630	1474	2.61
10	A'	1623	1468	0.38
11	A'	1613	1459	6.24
12	A'	1553	1405	1.51
13	A'	1530	1384	5.06
14	A'	1439	1302	34.13
15	A'	1356	1227	80.14
16	A'	1205	1090	1.02
17	A'	1183	1070	93.07
18	A'	1129	1021	1.13
19	A'	1069	966	0.85
20	A'	971	878	11.71
21	A'	473	428	15.28
22	A'	422	381	0.07
23	A'	201	182	3.11
24	A"	3237	2927	186.17
25	A"	3221	2913	10.05
26	A"	3180	2876	12.17
27	A"	3168	2865	50.98
28	A"	1633	1477	6.87
29	A"	1445	1307	0.00
30	A"	1442	1304	0.32
31	A"	1367	1236	1.66
32	A"	1299	1175	3.72
33	A"	1032	934	0.51
34	A"	877	793	1.74
35	A"	794	718	0.87
36	A"	318	288	156.28
37	A"	267	241	0.63
38	A"	128	116	1.72
39	A"	118	107	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.330	0.000
C2	0.000	0.342	0.000
C3	-1.159	-0.654	0.000
C4	-2.525	0.027	0.000
O5	2.343	0.670	0.000
H6	1.462	-0.966	0.879
H7	1.462	-0.966	-0.879
H8	-0.062	0.989	0.871
H9	-0.062	0.989	-0.871
H10	-1.082	-1.304	0.870
H11	-1.082	-1.304	-0.870
H12	-3.329	-0.701	0.000
H13	-2.651	0.657	0.876
H14	-2.651	0.657	-0.876
H15	3.198	0.282	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5155	2.5379	3.8998	1.4033	1.0893	1.0893	2.1249	2.1249	2.7676	2.7676	4.7026	4.2208	4.2208	1.9391
C2	1.5155		1.5277	2.5442	2.3659	2.1491	2.1491	1.0866	1.0866	2.1525	2.1525	3.4887	2.8094	2.8094	3.1990
C3	2.5379	1.5277		1.5268	3.7436	2.7815	2.7815	2.1587	2.1587	1.0882	1.0882	2.1713	2.1708	2.1708	4.4565
C4	3.8998	2.5442	1.5268		4.9100	4.2016	4.2016	2.7835	2.7835	2.1472	2.1472	1.0852	1.0859	1.0859	5.7289
O5	1.4033	2.3659	3.7436	4.9100		2.0550	2.0550	2.5775	2.5775	4.0473	4.0473	5.8357	5.0699	5.0699	0.9391
H6	1.0893	2.1491	2.7815	4.2016	2.0550		1.7573	2.4783	3.0335	2.5662	3.1053	4.8786	4.4212	4.7566	2.3118
H7	1.0893	2.1491	2.7815	4.2016	2.0550	1.7573		3.0335	2.4783	3.1053	2.5662	4.8786	4.7566	4.4212	2.3118
H8	2.1249	1.0866	2.1587	2.7835	2.5775	2.4783	3.0335		1.7414	2.5089	3.0535	3.7801	2.6099	3.1405	3.4477
H9	2.1249	1.0866	2.1587	2.7835	2.5775	3.0335	2.4783	1.7414		3.0535	2.5089	3.7801	3.1405	2.6099	3.4477
H10	2.7676	2.1525	1.0882	2.1472	4.0473	2.5662	3.1053	2.5089	3.0535		1.7396	2.4843	2.5109	3.0581	4.6467
H11	2.7676	2.1525	1.0882	2.1472	4.0473	3.1053	2.5662	3.0535	2.5089	1.7396		2.4843	3.0581	2.5109	4.6467
H12	4.7026	3.4887	2.1713	1.0852	5.8357	4.8786	4.8786	3.7801	3.7801	2.4843	2.4843		1.7524	1.7524	6.6014
H13	4.2208	2.8094	2.1708	1.0859	5.0699	4.4212	4.7566	2.6099	3.1405	2.5109	3.0581	1.7524		1.7519	5.9261
H14	4.2208	2.8094	2.1708	1.0859	5.0699	4.7566	4.4212	3.1405	2.6099	3.0581	2.5109	1.7524	1.7519		5.9261
H15	1.9391	3.1990	4.4565	5.7289	0.9391	2.3118	2.3118	3.4477	3.4477	4.6467	4.6467	6.6014	5.9261	5.9261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.014	C1	C2	H8	108.361
C1	C2	H9	108.361	C1	O5	H15	110.179
C2	C1	O5	108.243	C2	C1	H6	110.107
C2	C1	H7	110.107	C2	C3	C4	112.804
C2	C3	H10	109.599	C2	C3	H11	109.599
C3	C2	H8	110.181	C3	C2	H9	110.181
C3	C4	H12	111.338	C3	C4	H13	111.251
C3	C4	H14	111.251	C4	C3	H10	109.243
C4	C3	H11	109.243	O5	C1	H6	110.431
O5	C1	H7	110.431	H6	C1	H7	107.527
H8	C2	H9	106.508	H10	C3	H11	106.133
H12	C4	H13	107.635	H12	C4	H14	107.635
H13	C4	H14	107.539

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

using model chemistry: HF/6-311G*

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	-0.072
2	C	-0.430
3	C	-0.415
4	C	-0.610
5	O	-0.675
6	H	0.174
7	H	0.174
8	H	0.212
9	H	0.212
10	H	0.197
11	H	0.197
12	H	0.208
13	H	0.206
14	H	0.206
15	H	0.415

	x	y	z	Total
	0.382	-1.719	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	8.043	0.037	0.000
y	0.037	6.636	0.000
z	0.000	0.000	6.247

<r²>	186.030
(<r²>)^1/2	13.639

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

using model chemistry: HF/6-311G*

States and conformations

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