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	hartrees
Energy at 0K	-233.701039
Energy at 298.15K	-233.712171
HF Energy	-233.701039
Nuclear repulsion energy	185.663399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3729	33.74
2	A'	3121	2990	34.40
3	A'	3049	2921	58.01
4	A'	3045	2918	15.91
5	A'	3032	2905	19.48
6	A'	2993	2868	51.75
7	A'	1523	1459	3.83
8	A'	1507	1444	6.51
9	A'	1494	1432	0.84
10	A'	1488	1426	0.14
11	A'	1456	1395	5.55
12	A'	1412	1353	3.09
13	A'	1397	1338	3.37
14	A'	1316	1261	19.51
15	A'	1248	1196	33.93
16	A'	1126	1079	5.62
17	A'	1086	1041	54.41
18	A'	1076	1031	46.71
19	A'	1018	975	0.08
20	A'	915	877	12.53
21	A'	441	423	12.79
22	A'	395	379	0.08
23	A'	183	176	2.24
24	A"	3116	2985	55.96
25	A"	3093	2964	33.36
26	A"	3059	2930	2.91
27	A"	3022	2895	34.99
28	A"	1498	1435	7.82
29	A"	1330	1275	0.01
30	A"	1320	1265	0.74
31	A"	1252	1200	0.11
32	A"	1188	1138	1.43
33	A"	956	916	0.00
34	A"	812	778	0.74
35	A"	740	709	2.67
36	A"	268	257	106.38
37	A"	245	235	2.39
38	A"	112	107	1.35
39	A"	108	103	5.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	-0.349	0.000
C2	0.000	0.342	0.000
C3	-1.166	-0.635	0.000
C4	-2.518	0.061	0.000
O5	2.359	0.640	0.000
H6	1.431	-0.992	0.885
H7	1.431	-0.992	-0.885
H8	-0.057	0.993	0.876
H9	-0.057	0.993	-0.876
H10	-1.094	-1.289	0.874
H11	-1.094	-1.289	-0.874
H12	-3.337	-0.658	0.000
H13	-2.633	0.696	0.880
H14	-2.633	0.696	-0.880
H15	3.213	0.208	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5109	2.5261	3.8834	1.4178	1.0969	1.0969	2.1288	2.1288	2.7547	2.7547	4.6911	4.2052	4.2052	1.9506
C2	1.5109		1.5209	2.5335	2.3779	2.1468	2.1468	1.0931	1.0931	2.1489	2.1489	3.4837	2.7990	2.7990	3.2159
C3	2.5261	1.5209		1.5203	3.7488	2.7673	2.7673	2.1555	2.1555	1.0939	1.0939	2.1711	2.1674	2.1674	4.4597
C4	3.8834	2.5335	1.5203		4.9113	4.1819	4.1819	2.7731	2.7731	2.1479	2.1479	1.0902	1.0912	1.0912	5.7329
O5	1.4178	2.3779	3.7488	4.9113		2.0751	2.0751	2.5943	2.5943	4.0506	4.0506	5.8424	5.0696	5.0696	0.9572
H6	1.0969	2.1468	2.7673	4.1819	2.0751		1.7698	2.4809	3.0421	2.5427	3.0917	4.8615	4.4010	4.7417	2.3230
H7	1.0969	2.1468	2.7673	4.1819	2.0751	1.7698		3.0421	2.4809	3.0917	2.5427	4.8615	4.7417	4.4010	2.3230
H8	2.1288	1.0931	2.1555	2.7731	2.5943	2.4809	3.0421		1.7516	2.5061	3.0565	3.7751	2.5930	3.1316	3.4755
H9	2.1288	1.0931	2.1555	2.7731	2.5943	3.0421	2.4809	1.7516		3.0565	2.5061	3.7751	3.1316	2.5930	3.4755
H10	2.7547	2.1489	1.0939	2.1479	4.0506	2.5427	3.0917	2.5061	3.0565		1.7478	2.4887	2.5117	3.0635	4.6426
H11	2.7547	2.1489	1.0939	2.1479	4.0506	3.0917	2.5427	3.0565	2.5061	1.7478		2.4887	3.0635	2.5117	4.6426
H12	4.6911	3.4837	2.1711	1.0902	5.8424	4.8615	4.8615	3.7751	3.7751	2.4887	2.4887		1.7617	1.7617	6.6073
H13	4.2052	2.7990	2.1674	1.0912	5.0696	4.4010	4.7417	2.5930	3.1316	2.5117	3.0635	1.7617		1.7601	5.9324
H14	4.2052	2.7990	2.1674	1.0912	5.0696	4.7417	4.4010	3.1316	2.5930	3.0635	2.5117	1.7617	1.7601		5.9324
H15	1.9506	3.2159	4.4597	5.7329	0.9572	2.3230	2.3230	3.4755	3.4755	4.6426	4.6426	6.6073	5.9324	5.9324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.859	C1	C2	H8	108.611
C1	C2	H9	108.611	C1	O5	H15	108.892
C2	C1	O5	108.531	C2	C1	H6	109.801
C2	C1	H7	109.801	C2	C3	C4	112.826
C2	C3	H10	109.453	C2	C3	H11	109.453
C3	C2	H8	110.023	C3	C2	H9	110.023
C3	C4	H12	111.480	C3	C4	H13	111.117
C3	C4	H14	111.117	C4	C3	H10	109.415
C4	C3	H11	109.415	O5	C1	H6	110.573
O5	C1	H7	110.573	H6	C1	H7	107.559
H8	C2	H9	106.497	H10	C3	H11	106.052
H12	C4	H13	107.720	H12	C4	H14	107.720
H13	C4	H14	107.502

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

using model chemistry: mPW1PW91/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	-0.146
2	C	-0.137
3	C	-0.222
4	C	-0.724
5	O	-0.494
6	H	0.164
7	H	0.164
8	H	0.197
9	H	0.197
10	H	0.174
11	H	0.174
12	H	0.165
13	H	0.202
14	H	0.202
15	H	0.084

	x	y	z	Total
	0.134	-1.521	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	10.055	0.079	0.000
y	0.079	8.081	0.000
z	0.000	0.000	7.459

<r²>	185.869
(<r²>)^1/2	13.633

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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