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	hartrees
Energy at 0K	-233.765943
Energy at 298.15K	-233.777063
HF Energy	-233.765943
Nuclear repulsion energy	184.830845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3702	29.24
2	A'	3085	2985	39.58
3	A'	3024	2926	57.78
4	A'	3020	2922	20.91
5	A'	3005	2908	22.19
6	A'	2972	2875	49.25
7	A'	1525	1475	3.16
8	A'	1510	1461	5.79
9	A'	1497	1448	0.47
10	A'	1491	1442	0.28
11	A'	1448	1400	5.79
12	A'	1415	1369	2.33
13	A'	1393	1348	2.82
14	A'	1319	1276	12.77
15	A'	1242	1201	39.56
16	A'	1114	1078	0.43
17	A'	1058	1023	0.13
18	A'	1047	1013	104.75
19	A'	994	961	0.56
20	A'	906	876	13.72
21	A'	439	425	12.92
22	A'	394	381	0.15
23	A'	186	180	2.26
24	A"	3082	2981	66.78
25	A"	3060	2961	35.10
26	A"	3025	2926	3.76
27	A"	2996	2899	33.51
28	A"	1500	1452	6.99
29	A"	1331	1288	0.01
30	A"	1319	1276	0.79
31	A"	1251	1210	0.08
32	A"	1186	1147	1.28
33	A"	959	928	0.01
34	A"	816	789	0.66
35	A"	743	719	2.10
36	A"	268	259	104.41
37	A"	245	237	2.84
38	A"	112	109	0.32
39	A"	108	105	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.351	0.000
C2	0.000	0.340	0.000
C3	-1.173	-0.641	0.000
C4	-2.532	0.057	0.000
O5	2.371	0.652	0.000
H6	1.446	-0.990	0.886
H7	1.446	-0.990	-0.886
H8	-0.058	0.991	0.876
H9	-0.058	0.991	-0.876
H10	-1.101	-1.294	0.874
H11	-1.101	-1.294	-0.874
H12	-3.350	-0.666	0.000
H13	-2.649	0.691	0.881
H14	-2.649	0.691	-0.881
H15	3.232	0.225	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5176	2.5406	3.9049	1.4295	1.0965	1.0965	2.1340	2.1340	2.7695	2.7695	4.7116	4.2269	4.2269	1.9667
C2	1.5176		1.5287	2.5482	2.3911	2.1550	2.1550	1.0933	1.0933	2.1561	2.1561	3.4974	2.8140	2.8140	3.2339
C3	2.5406	1.5287		1.5280	3.7717	2.7860	2.7860	2.1620	2.1620	1.0941	1.0941	2.1772	2.1748	2.1748	4.4888
C4	3.9049	2.5482	1.5280		4.9390	4.2076	4.2076	2.7867	2.7867	2.1536	2.1536	1.0907	1.0917	1.0917	5.7667
O5	1.4295	2.3911	3.7717	4.9390		2.0823	2.0823	2.6039	2.6039	4.0749	4.0749	5.8701	5.0970	5.0970	0.9610
H6	1.0965	2.1550	2.7860	4.2076	2.0823		1.7711	2.4873	3.0481	2.5649	3.1107	4.8872	4.4268	4.7661	2.3349
H7	1.0965	2.1550	2.7860	4.2076	2.0823	1.7711		3.0481	2.4873	3.1107	2.5649	4.8872	4.7661	4.4268	2.3349
H8	2.1340	1.0933	2.1620	2.7867	2.6039	2.4873	3.0481		1.7526	2.5125	3.0624	3.7882	2.6091	3.1456	3.4895
H9	2.1340	1.0933	2.1620	2.7867	2.6039	3.0481	2.4873	1.7526		3.0624	2.5125	3.7882	3.1456	2.6091	3.4895
H10	2.7695	2.1561	1.0941	2.1536	4.0749	2.5649	3.1107	2.5125	3.0624		1.7490	2.4931	2.5177	3.0691	4.6742
H11	2.7695	2.1561	1.0941	2.1536	4.0749	3.1107	2.5649	3.0624	2.5125	1.7490		2.4931	3.0691	2.5177	4.6742
H12	4.7116	3.4974	2.1772	1.0907	5.8701	4.8872	4.8872	3.7882	3.7882	2.4931	2.4931		1.7625	1.7625	6.6416
H13	4.2269	2.8140	2.1748	1.0917	5.0970	4.4268	4.7661	2.6091	3.1456	2.5177	3.0691	1.7625		1.7613	5.9652
H14	4.2269	2.8140	2.1748	1.0917	5.0970	4.7661	4.4268	3.1456	2.6091	3.0691	2.5177	1.7625	1.7613		5.9652
H15	1.9667	3.2339	4.4888	5.7667	0.9610	2.3349	2.3349	3.4895	3.4895	4.6742	4.6742	6.6416	5.9652	5.9652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.022	C1	C2	H8	108.546
C1	C2	H9	108.546	C1	O5	H15	109.138
C2	C1	O5	108.416	C2	C1	H6	110.004
C2	C1	H7	110.004	C2	C3	C4	112.948
C2	C3	H10	109.459	C2	C3	H11	109.459
C3	C2	H8	109.975	C3	C2	H9	109.975
C3	C4	H12	111.389	C3	C4	H13	111.140
C3	C4	H14	111.140	C4	C3	H10	109.315
C4	C3	H11	109.315	O5	C1	H6	110.346
O5	C1	H7	110.346	H6	C1	H7	107.726
H8	C2	H9	106.553	H10	C3	H11	106.115
H12	C4	H13	107.720	H12	C4	H14	107.720
H13	C4	H14	107.550

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

using model chemistry: B3LYP/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	-0.160
2	C	-0.087
3	C	-0.149
4	C	-0.753
5	O	-0.510
6	H	0.165
7	H	0.165
8	H	0.180
9	H	0.180
10	H	0.161
11	H	0.161
12	H	0.169
13	H	0.190
14	H	0.190
15	H	0.096

	x	y	z
x	10.267	0.095	0.000
y	0.095	8.230	0.000
z	0.000	0.000	7.592

<r²>	187.959
(<r²>)^1/2	13.710

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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