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	hartrees
Energy at 0K	-233.661073
Energy at 298.15K	-233.672206
HF Energy	-233.661073
Nuclear repulsion energy	184.416565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3594	9.51
2	A'	3113	2982	42.40
3	A'	3045	2917	53.90
4	A'	3041	2913	20.08
5	A'	3023	2896	25.82
6	A'	2974	2849	57.47
7	A'	1559	1493	3.08
8	A'	1540	1476	4.39
9	A'	1527	1463	0.53
10	A'	1519	1455	0.24
11	A'	1481	1419	9.78
12	A'	1442	1381	1.49
13	A'	1412	1353	3.90
14	A'	1332	1276	19.30
15	A'	1259	1206	50.17
16	A'	1127	1079	1.79
17	A'	1077	1032	59.79
18	A'	1066	1021	28.13
19	A'	1008	966	0.91
20	A'	913	874	13.44
21	A'	439	421	12.81
22	A'	395	378	0.10
23	A'	186	178	2.44
24	A"	3109	2979	70.00
25	A"	3085	2955	42.32
26	A"	3049	2921	7.05
27	A"	2999	2873	61.77
28	A"	1530	1466	5.91
29	A"	1339	1283	0.03
30	A"	1329	1274	1.01
31	A"	1262	1209	0.13
32	A"	1202	1151	2.33
33	A"	966	925	0.07
34	A"	823	789	1.43
35	A"	753	722	1.97
36	A"	285	273	122.12
37	A"	252	241	1.13
38	A"	116	111	3.17
39	A"	110	106	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-0.341	0.000
C2	0.000	0.340	0.000
C3	-1.169	-0.652	0.000
C4	-2.537	0.039	0.000
O5	2.363	0.674	0.000
H6	1.455	-0.989	0.888
H7	1.455	-0.989	-0.888
H8	-0.061	0.994	0.880
H9	-0.061	0.994	-0.880
H10	-1.093	-1.308	0.879
H11	-1.093	-1.308	-0.879
H12	-3.354	-0.692	0.000
H13	-2.659	0.676	0.885
H14	-2.659	0.676	-0.885
H15	3.228	0.238	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5230	2.5508	3.9179	1.4251	1.1033	1.1033	2.1404	2.1404	2.7812	2.7812	4.7292	4.2407	4.2407	1.9536
C2	1.5230		1.5334	2.5549	2.3863	2.1617	2.1617	1.0982	1.0982	2.1640	2.1640	3.5090	2.8220	2.8220	3.2298
C3	2.5508	1.5334		1.5322	3.7729	2.7914	2.7914	2.1711	2.1711	1.0994	1.0994	2.1847	2.1823	2.1823	4.4867
C4	3.9179	2.5549	1.5322		4.9410	4.2172	4.2172	2.7966	2.7966	2.1617	2.1617	1.0959	1.0968	1.0968	5.7687
O5	1.4251	2.3863	3.7729	4.9410		2.0923	2.0923	2.5979	2.5979	4.0795	4.0795	5.8776	5.0988	5.0988	0.9690
H6	1.1033	2.1617	2.7914	4.2172	2.0923		1.7756	2.4964	3.0589	2.5681	3.1169	4.8995	4.4381	4.7790	2.3317
H7	1.1033	2.1617	2.7914	4.2172	2.0923	1.7756		3.0589	2.4964	3.1169	2.5681	4.8995	4.7790	4.4381	2.3317
H8	2.1404	1.0982	2.1711	2.7966	2.5979	2.4964	3.0589		1.7599	2.5234	3.0757	3.8031	2.6176	3.1568	3.4873
H9	2.1404	1.0982	2.1711	2.7966	2.5979	3.0589	2.4964	1.7599		3.0757	2.5234	3.8031	3.1568	2.6176	3.4873
H10	2.7812	2.1640	1.0994	2.1617	4.0795	2.5681	3.1169	2.5234	3.0757		1.7570	2.5028	2.5275	3.0817	4.6726
H11	2.7812	2.1640	1.0994	2.1617	4.0795	3.1169	2.5681	3.0757	2.5234	1.7570		2.5028	3.0817	2.5275	4.6726
H12	4.7292	3.5090	2.1847	1.0959	5.8776	4.8995	4.8995	3.8031	3.8031	2.5028	2.5028		1.7710	1.7710	6.6473
H13	4.2407	2.8220	2.1823	1.0968	5.0988	4.4381	4.7790	2.6176	3.1568	2.5275	3.0817	1.7710		1.7692	5.9690
H14	4.2407	2.8220	2.1823	1.0968	5.0988	4.7790	4.4381	3.1568	2.6176	3.0817	2.5275	1.7710	1.7692		5.9690
H15	1.9536	3.2298	4.4867	5.7687	0.9690	2.3317	2.3317	3.4873	3.4873	4.6726	4.6726	6.6473	5.9690	5.9690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.144	C1	C2	H8	108.395
C1	C2	H9	108.395	C1	O5	H15	107.849
C2	C1	O5	108.039	C2	C1	H6	109.765
C2	C1	H7	109.765	C2	C3	C4	112.906
C2	C3	H10	109.455	C2	C3	H11	109.455
C3	C2	H8	110.080	C3	C2	H9	110.080
C3	C4	H12	111.384	C3	C4	H13	111.140
C3	C4	H14	111.140	C4	C3	H10	109.356
C4	C3	H11	109.356	O5	C1	H6	111.054
O5	C1	H7	111.054	H6	C1	H7	107.164
H8	C2	H9	106.508	H10	C3	H11	106.085
H12	C4	H13	107.740	H12	C4	H14	107.740
H13	C4	H14	107.518

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.028
2	C	-0.253
3	C	-0.256
4	C	-0.440
5	O	-0.620
6	H	0.114
7	H	0.114
8	H	0.143
9	H	0.143
10	H	0.131
11	H	0.131
12	H	0.142
13	H	0.144
14	H	0.144
15	H	0.390

	x	y	z	Total
	0.303	-1.493	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	8.333	0.084	0.000
y	0.084	6.574	0.000
z	0.000	0.000	6.216

<r²>	187.789
(<r²>)^1/2	13.704

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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