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	hartrees
Energy at 0K	-233.565558
Energy at 298.15K	-233.576505
HF Energy	-233.565558
Nuclear repulsion energy	182.679788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3660	13.00
2	A'	3022	3006	46.09
3	A'	2957	2942	64.03
4	A'	2953	2938	23.61
5	A'	2936	2921	33.35
6	A'	2897	2881	59.96
7	A'	1486	1479	2.08
8	A'	1475	1467	6.84
9	A'	1463	1455	0.48
10	A'	1457	1450	0.27
11	A'	1400	1392	10.73
12	A'	1379	1371	2.17
13	A'	1348	1341	2.68
14	A'	1276	1269	8.32
15	A'	1201	1195	41.21
16	A'	1075	1069	0.19
17	A'	1020	1015	0.83
18	A'	992	987	97.47
19	A'	955	950	4.67
20	A'	876	871	16.54
21	A'	424	422	14.21
22	A'	382	380	0.24
23	A'	181	180	2.60
24	A"	3019	3003	74.03
25	A"	2997	2981	41.26
26	A"	2960	2944	7.81
27	A"	2924	2909	45.36
28	A"	1468	1460	8.20
29	A"	1291	1284	0.02
30	A"	1278	1271	1.72
31	A"	1212	1206	0.01
32	A"	1149	1143	1.28
33	A"	932	927	0.02
34	A"	797	793	0.87
35	A"	730	726	1.72
36	A"	260	258	116.39
37	A"	244	242	7.26
38	A"	111	110	0.42
39	A"	104	103	7.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	-0.351	0.000
C2	0.000	0.341	0.000
C3	-1.184	-0.655	0.000
C4	-2.561	0.045	0.000
O5	2.393	0.678	0.000
H6	1.470	-0.996	0.896
H7	1.470	-0.996	-0.896
H8	-0.061	0.998	0.886
H9	-0.061	0.998	-0.886
H10	-1.110	-1.315	0.884
H11	-1.110	-1.315	-0.884
H12	-3.384	-0.690	0.000
H13	-2.684	0.685	0.890
H14	-2.684	0.685	-0.890
H15	3.267	0.244	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5340	2.5710	3.9506	1.4507	1.1088	1.1088	2.1564	2.1564	2.8037	2.8037	4.7651	4.2769	4.2769	1.9890
C2	1.5340		1.5465	2.5785	2.4161	2.1794	2.1794	1.1051	1.1051	2.1810	2.1810	3.5371	2.8483	2.8483	3.2687
C3	2.5710	1.5465		1.5452	3.8162	2.8215	2.8215	2.1858	2.1858	1.1063	1.1063	2.2003	2.1995	2.1995	4.5407
C4	3.9506	2.5785	1.5452		4.9942	4.2588	4.2588	2.8192	2.8192	2.1766	2.1766	1.1026	1.1035	1.1035	5.8321
O5	1.4507	2.4161	3.8162	4.9942		2.1106	2.1106	2.6280	2.6280	4.1259	4.1259	5.9358	5.1535	5.1535	0.9762
H6	1.1088	2.1794	2.8215	4.2588	2.1106		1.7930	2.5135	3.0815	2.5999	3.1513	4.9451	4.4807	4.8238	2.3604
H7	1.1088	2.1794	2.8215	4.2588	2.1106	1.7930		3.0815	2.5135	3.1513	2.5999	4.9451	4.8238	4.4807	2.3604
H8	2.1564	1.1051	2.1858	2.8192	2.6280	2.5135	3.0815		1.7722	2.5403	3.0964	3.8310	2.6415	3.1832	3.5255
H9	2.1564	1.1051	2.1858	2.8192	2.6280	3.0815	2.5135	1.7722		3.0964	2.5403	3.8310	3.1832	2.6415	3.5255
H10	2.8037	2.1810	1.1063	2.1766	4.1259	2.5999	3.1513	2.5403	3.0964		1.7688	2.5182	2.5450	3.1026	4.7304
H11	2.8037	2.1810	1.1063	2.1766	4.1259	3.1513	2.5999	3.0964	2.5403	1.7688		2.5182	3.1026	2.5450	4.7304
H12	4.7651	3.5371	2.2003	1.1026	5.9358	4.9451	4.9451	3.8310	3.8310	2.5182	2.5182		1.7815	1.7815	6.7162
H13	4.2769	2.8483	2.1995	1.1035	5.1535	4.4807	4.8238	2.6415	3.1832	2.5450	3.1026	1.7815		1.7805	6.0332
H14	4.2769	2.8483	2.1995	1.1035	5.1535	4.8238	4.4807	3.1832	2.6415	3.1026	2.5450	1.7815	1.7805		6.0332
H15	1.9890	3.2687	4.5407	5.8321	0.9762	2.3604	2.3604	3.5255	3.5255	4.7304	4.7304	6.7162	6.0332	6.0332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.146	C1	C2	H8	108.495
C1	C2	H9	108.495	C1	O5	H15	108.497
C2	C1	O5	108.059	C2	C1	H6	110.063
C2	C1	H7	110.063	C2	C3	C4	113.025
C2	C3	H10	109.482	C2	C3	H11	109.482
C3	C2	H8	109.931	C3	C2	H9	109.931
C3	C4	H12	111.303	C3	C4	H13	111.187
C3	C4	H14	111.187	C4	C3	H10	109.232
C4	C3	H11	109.232	O5	C1	H6	110.383
O5	C1	H7	110.383	H6	C1	H7	107.897
H8	C2	H9	106.618	H10	C3	H11	106.155
H12	C4	H13	107.711	H12	C4	H14	107.711
H13	C4	H14	107.561

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

using model chemistry: BLYP/6-31+G**

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	-0.170
2	C	-0.192
3	C	-0.135
4	C	-0.557
5	O	-0.514
6	H	0.121
7	H	0.121
8	H	0.146
9	H	0.146
10	H	0.133
11	H	0.133
12	H	0.142
13	H	0.146
14	H	0.146
15	H	0.335

	x	y	z	Total
	0.105	-1.703	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	9.859	0.112	0.000
y	0.112	8.000	0.000
z	0.000	0.000	7.294

<r²>	192.132
(<r²>)^1/2	13.861

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

using model chemistry: BLYP/6-31+G**

States and conformations

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