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	hartrees
Energy at 0K	-233.430372
Energy at 298.15K	-233.441585
HF Energy	-233.430372
Nuclear repulsion energy	185.568616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3699	11.57
2	A'	3125	2995	43.72
3	A'	3054	2927	58.67
4	A'	3048	2921	21.22
5	A'	3035	2909	28.62
6	A'	2985	2861	64.42
7	A'	1540	1477	3.12
8	A'	1522	1459	8.21
9	A'	1507	1444	1.81
10	A'	1499	1437	0.08
11	A'	1483	1422	3.26
12	A'	1425	1366	5.08
13	A'	1407	1348	5.14
14	A'	1327	1272	37.95
15	A'	1262	1210	40.99
16	A'	1134	1087	8.55
17	A'	1103	1057	62.08
18	A'	1088	1043	22.43
19	A'	1031	988	0.82
20	A'	920	882	14.14
21	A'	445	426	14.19
22	A'	400	383	0.08
23	A'	185	177	2.79
24	A"	3121	2991	76.47
25	A"	3099	2970	38.94
26	A"	3062	2935	5.16
27	A"	3014	2888	58.59
28	A"	1515	1452	10.14
29	A"	1342	1286	0.06
30	A"	1334	1278	0.85
31	A"	1260	1208	0.20
32	A"	1195	1146	2.57
33	A"	963	923	0.13
34	A"	820	786	1.57
35	A"	747	716	2.75
36	A"	308	295	141.04
37	A"	254	243	0.49
38	A"	118	113	0.82
39	A"	112	107	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.337	0.000
C2	0.000	0.335	0.000
C3	-1.160	-0.650	0.000
C4	-2.518	0.037	0.000
O5	2.344	0.672	0.000
H6	1.448	-0.983	0.888
H7	1.448	-0.983	-0.888
H8	-0.059	0.990	0.877
H9	-0.059	0.990	-0.877
H10	-1.084	-1.307	0.876
H11	-1.084	-1.307	-0.876
H12	-3.337	-0.687	0.000
H13	-2.640	0.674	0.882
H14	-2.640	0.674	-0.882
H15	3.205	0.251	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5111	2.5329	3.8890	1.4136	1.1016	1.1016	2.1274	2.1274	2.7652	2.7652	4.7028	4.2127	4.2127	1.9433
C2	1.5111		1.5220	2.5351	2.3675	2.1497	2.1497	1.0965	1.0965	2.1537	2.1537	3.4897	2.8039	2.8039	3.2066
C3	2.5329	1.5220		1.5214	3.7447	2.7750	2.7750	2.1616	2.1616	1.0977	1.0977	2.1766	2.1726	2.1726	4.4577
C4	3.8890	2.5351	1.5214		4.9023	4.1896	4.1896	2.7791	2.7791	2.1519	2.1519	1.0936	1.0946	1.0946	5.7271
O5	1.4136	2.3675	3.7447	4.9023		2.0803	2.0803	2.5773	2.5773	4.0531	4.0531	5.8403	5.0609	5.0609	0.9593
H6	1.1016	2.1497	2.7750	4.1896	2.0803		1.7752	2.4825	3.0460	2.5521	3.1021	4.8749	4.4108	4.7525	2.3236
H7	1.1016	2.1497	2.7750	4.1896	2.0803	1.7752		3.0460	2.4825	3.1021	2.5521	4.8749	4.7525	4.4108	2.3236
H8	2.1274	1.0965	2.1616	2.7791	2.5773	2.4825	3.0460		1.7549	2.5154	3.0662	3.7851	2.6004	3.1397	3.4601
H9	2.1274	1.0965	2.1616	2.7791	2.5773	3.0460	2.4825	1.7549		3.0662	2.5154	3.7851	3.1397	2.6004	3.4601
H10	2.7652	2.1537	1.0977	2.1519	4.0531	2.5521	3.1021	2.5154	3.0662		1.7517	2.4953	2.5193	3.0719	4.6466
H11	2.7652	2.1537	1.0977	2.1519	4.0531	3.1021	2.5521	3.0662	2.5154	1.7517		2.4953	3.0719	2.5193	4.6466
H12	4.7028	3.4897	2.1766	1.0936	5.8403	4.8749	4.8749	3.7851	3.7851	2.4953	2.4953		1.7653	1.7653	6.6089
H13	4.2127	2.8039	2.1726	1.0946	5.0609	4.4108	4.7525	2.6004	3.1397	2.5193	3.0719	1.7653		1.7637	5.9268
H14	4.2127	2.8039	2.1726	1.0946	5.0609	4.7525	4.4108	3.1397	2.6004	3.0719	2.5193	1.7653	1.7637		5.9268
H15	1.9433	3.2066	4.4577	5.7271	0.9593	2.3236	2.3236	3.4601	3.4601	4.6466	4.6466	6.6089	5.9268	5.9268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.248	C1	C2	H8	108.290
C1	C2	H9	108.290	C1	O5	H15	108.438
C2	C1	O5	108.046	C2	C1	H6	109.729
C2	C1	H7	109.729	C2	C3	C4	112.814
C2	C3	H10	109.529	C2	C3	H11	109.529
C3	C2	H8	110.222	C3	C2	H9	110.222
C3	C4	H12	111.637	C3	C4	H13	111.256
C3	C4	H14	111.256	C4	C3	H10	109.433
C4	C3	H11	109.433	O5	C1	H6	110.991
O5	C1	H7	110.991	H6	C1	H7	107.354
H8	C2	H9	106.304	H10	C3	H11	105.867
H12	C4	H13	107.565	H12	C4	H14	107.565
H13	C4	H14	107.349

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

using model chemistry: PBE1PBE/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	-0.179
2	C	-0.462
3	C	-0.451
4	C	-0.658
5	O	-0.578
6	H	0.190
7	H	0.190
8	H	0.227
9	H	0.227
10	H	0.216
11	H	0.216
12	H	0.224
13	H	0.223
14	H	0.223
15	H	0.393

	x	y	z	Total
	0.425	-1.584	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	8.763	0.028	0.000
y	0.028	7.069	0.000
z	0.000	0.000	6.556

<r²>	185.672
(<r²>)^1/2	13.626

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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