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	hartrees
Energy at 0K	-44.526356
Energy at 298.15K	-44.537383
HF Energy	-44.526356
Nuclear repulsion energy	106.022748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3571	2.92
2	A'	3111	3012	84.67
3	A'	3049	2953	51.73
4	A'	3027	2931	31.54
5	A'	3018	2922	84.98
6	A'	2995	2901	59.86
7	A'	1528	1479	6.09
8	A'	1519	1471	9.44
9	A'	1507	1459	0.74
10	A'	1504	1456	0.63
11	A'	1443	1398	6.94
12	A'	1424	1379	6.98
13	A'	1390	1346	1.18
14	A'	1317	1276	5.37
15	A'	1230	1191	42.73
16	A'	1112	1077	1.09
17	A'	1072	1038	4.09
18	A'	1027	994	57.44
19	A'	978	947	23.57
20	A'	903	874	25.56
21	A'	423	410	17.10
22	A'	388	376	0.21
23	A'	180	174	4.05
24	A"	3120	3021	222.11
25	A"	3105	3007	0.19
26	A"	3055	2958	7.34
27	A"	3044	2948	60.78
28	A"	1509	1461	10.40
29	A"	1320	1278	0.11
30	A"	1309	1268	1.41
31	A"	1233	1194	0.05
32	A"	1164	1127	2.43
33	A"	956	926	0.12
34	A"	818	792	0.34
35	A"	750	726	7.74
36	A"	292	283	168.34
37	A"	231	224	0.53
38	A"	108	104	1.41
39	A"	101	98	8.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-0.374	0.000
C2	0.000	0.339	0.000
C3	-1.193	-0.662	0.000
C4	-2.568	0.067	0.000
O5	2.405	0.678	0.000
H6	1.470	-1.014	0.901
H7	1.470	-1.014	-0.901
H8	-0.055	0.994	0.889
H9	-0.055	0.994	-0.889
H10	-1.127	-1.321	0.888
H11	-1.127	-1.321	-0.888
H12	-3.406	-0.653	0.000
H13	-2.672	0.711	0.893
H14	-2.672	0.711	-0.893
H15	3.303	0.274	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5415	2.5761	3.9593	1.4779	1.1092	1.1092	2.1642	2.1642	2.8109	2.8109	4.7805	4.2765	4.2765	2.0421
C2	1.5415		1.5570	2.5822	2.4285	2.1909	2.1909	1.1053	1.1053	2.1934	2.1934	3.5469	2.8419	2.8419	3.3036
C3	2.5761	1.5570		1.5559	3.8391	2.8332	2.8332	2.1964	2.1964	1.1078	1.1078	2.2124	2.2065	2.2065	4.5927
C4	3.9593	2.5822	1.5559		5.0099	4.2758	4.2758	2.8214	2.8214	2.1891	2.1891	1.1046	1.1055	1.1055	5.8745
O5	1.4779	2.4285	3.8391	5.0099		2.1320	2.1320	2.6347	2.6347	4.1536	4.1536	5.9607	5.1549	5.1549	0.9847
H6	1.1092	2.1909	2.8332	4.2758	2.1320		1.8011	2.5211	3.0914	2.6147	3.1678	4.9711	4.4869	4.8319	2.4147
H7	1.1092	2.1909	2.8332	4.2758	2.1320	1.8011		3.0914	2.5211	3.1678	2.6147	4.9711	4.8319	4.4869	2.4147
H8	2.1642	1.1053	2.1964	2.8214	2.6347	2.5211	3.0914		1.7770	2.5504	3.1080	3.8371	2.6320	3.1780	3.5477
H9	2.1642	1.1053	2.1964	2.8214	2.6347	3.0914	2.5211	1.7770		3.1080	2.5504	3.8371	3.1780	2.6320	3.5477
H10	2.8109	2.1934	1.1078	2.1891	4.1536	2.6147	3.1678	2.5504	3.1080		1.7757	2.5354	2.5529	3.1124	4.7912
H11	2.8109	2.1934	1.1078	2.1891	4.1536	3.1678	2.6147	3.1080	2.5504	1.7757		2.5354	3.1124	2.5529	4.7912
H12	4.7805	3.5469	2.2124	1.1046	5.9607	4.9711	4.9711	3.8371	3.8371	2.5354	2.5354		1.7872	1.7872	6.7724
H13	4.2765	2.8419	2.2065	1.1055	5.1549	4.4869	4.8319	2.6320	3.1780	2.5529	3.1124	1.7872		1.7851	6.0573
H14	4.2765	2.8419	2.2065	1.1055	5.1549	4.8319	4.4869	3.1780	2.6320	3.1124	2.5529	1.7872	1.7851		6.0573
H15	2.0421	3.3036	4.5927	5.8745	0.9847	2.4147	2.4147	3.5477	3.5477	4.7912	4.7912	6.7724	6.0573	6.0573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.480	C1	C2	H8	108.577
C1	C2	H9	108.577	C1	O5	H15	110.438
C2	C1	O5	107.064	C2	C1	H6	110.424
C2	C1	H7	110.424	C2	C3	C4	112.093
C2	C3	H10	109.646	C2	C3	H11	109.646
C3	C2	H8	110.018	C3	C2	H9	110.018
C3	C4	H12	111.395	C3	C4	H13	110.871
C3	C4	H14	110.871	C4	C3	H10	109.380
C4	C3	H11	109.380	O5	C1	H6	110.182
O5	C1	H7	110.182	H6	C1	H7	108.565
H8	C2	H9	107.003	H10	C3	H11	106.540
H12	C4	H13	107.935	H12	C4	H14	107.935
H13	C4	H14	107.684

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

using model chemistry: B3LYP/CEP-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	-0.234
2	C	-0.160
3	C	-0.200
4	C	-0.422
5	O	-0.435
6	H	0.122
7	H	0.122
8	H	0.124
9	H	0.124
10	H	0.108
11	H	0.108
12	H	0.163
13	H	0.129
14	H	0.129
15	H	0.320

	x	y	z	Total
	0.089	-2.019	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	8.717	0.044	0.000
y	0.044	6.402	0.000
z	0.000	0.000	5.757

<r²>	159.016
(<r²>)^1/2	12.610

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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