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	hartrees
Energy at 0K	-233.604421
Energy at 298.15K	-233.615529
HF Energy	-233.604421
Nuclear repulsion energy	184.808712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3719	28.00
2	A'	3125	3000	37.74
3	A'	3049	2927	52.47
4	A'	3043	2922	24.41
5	A'	3030	2909	30.36
6	A'	2988	2869	59.38
7	A'	1524	1463	3.39
8	A'	1508	1448	7.71
9	A'	1496	1436	1.27
10	A'	1491	1432	0.11
11	A'	1451	1393	9.64
12	A'	1415	1358	4.11
13	A'	1392	1336	2.03
14	A'	1307	1255	17.12
15	A'	1239	1189	41.22
16	A'	1118	1074	5.89
17	A'	1082	1039	47.85
18	A'	1071	1028	51.25
19	A'	1012	972	0.34
20	A'	911	875	14.46
21	A'	440	422	14.17
22	A'	395	379	0.11
23	A'	185	178	2.77
24	A"	3121	2996	59.62
25	A"	3099	2975	37.02
26	A"	3063	2940	6.11
27	A"	3023	2903	45.23
28	A"	1500	1440	9.46
29	A"	1324	1272	0.01
30	A"	1316	1263	1.43
31	A"	1248	1198	0.12
32	A"	1184	1136	1.81
33	A"	954	916	0.01
34	A"	814	782	1.12
35	A"	743	714	2.29
36	A"	271	260	130.23
37	A"	249	240	3.50
38	A"	114	109	0.87
39	A"	108	103	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.345	0.000
C2	0.000	0.340	0.000
C3	-1.169	-0.645	0.000
C4	-2.530	0.049	0.000
O5	2.363	0.659	0.000
H6	1.447	-0.989	0.889
H7	1.447	-0.989	-0.889
H8	-0.059	0.994	0.880
H9	-0.059	0.994	-0.880
H10	-1.095	-1.301	0.878
H11	-1.095	-1.301	-0.878
H12	-3.349	-0.678	0.000
H13	-2.650	0.685	0.884
H14	-2.650	0.685	-0.884
H15	3.228	0.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5181	2.5411	3.9045	1.4232	1.1017	1.1017	2.1370	2.1370	2.7724	2.7724	4.7155	4.2285	4.2285	1.9607
C2	1.5181		1.5287	2.5470	2.3844	2.1570	2.1570	1.0977	1.0977	2.1601	2.1601	3.5008	2.8149	2.8149	3.2293
C3	2.5411	1.5287		1.5276	3.7649	2.7845	2.7845	2.1662	2.1662	1.0989	1.0989	2.1806	2.1781	2.1781	4.4835
C4	3.9045	2.5470	1.5276		4.9312	4.2056	4.2056	2.7883	2.7883	2.1569	2.1569	1.0951	1.0960	1.0960	5.7607
O5	1.4232	2.3844	3.7649	4.9312		2.0844	2.0844	2.5988	2.5988	4.0710	4.0710	5.8668	5.0906	5.0906	0.9631
H6	1.1017	2.1570	2.7845	4.2056	2.0844		1.7784	2.4907	3.0549	2.5616	3.1120	4.8881	4.4263	4.7682	2.3359
H7	1.1017	2.1570	2.7845	4.2056	2.0844	1.7784		3.0549	2.4907	3.1120	2.5616	4.8881	4.7682	4.4263	2.3359
H8	2.1370	1.0977	2.1662	2.7883	2.5988	2.4907	3.0549		1.7594	2.5187	3.0714	3.7943	2.6093	3.1494	3.4863
H9	2.1370	1.0977	2.1662	2.7883	2.5988	3.0549	2.4907	1.7594		3.0714	2.5187	3.7943	3.1494	2.6093	3.4863
H10	2.7724	2.1601	1.0989	2.1569	4.0710	2.5616	3.1120	2.5187	3.0714		1.7561	2.4980	2.5228	3.0772	4.6707
H11	2.7724	2.1601	1.0989	2.1569	4.0710	3.1120	2.5616	3.0714	2.5187	1.7561		2.4980	3.0772	2.5228	4.6707
H12	4.7155	3.5008	2.1806	1.0951	5.8668	4.8881	4.8881	3.7943	3.7943	2.4980	2.4980		1.7690	1.7690	6.6398
H13	4.2285	2.8149	2.1781	1.0960	5.0906	4.4263	4.7682	2.6093	3.1494	2.5228	3.0772	1.7690		1.7678	5.9609
H14	4.2285	2.8149	2.1781	1.0960	5.0906	4.7682	4.4263	3.1494	2.6093	3.0772	2.5228	1.7690	1.7678		5.9609
H15	1.9607	3.2293	4.4835	5.7607	0.9631	2.3359	2.3359	3.4863	3.4863	4.6707	4.6707	6.6398	5.9609	5.9609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.024	C1	C2	H8	108.492
C1	C2	H9	108.492	C1	O5	H15	108.976
C2	C1	O5	108.282	C2	C1	H6	109.821
C2	C1	H7	109.821	C2	C3	C4	112.887
C2	C3	H10	109.500	C2	C3	H11	109.500
C3	C2	H8	110.042	C3	C2	H9	110.042
C3	C4	H12	111.428	C3	C4	H13	111.174
C3	C4	H14	111.174	C4	C3	H10	109.327
C4	C3	H11	109.327	O5	C1	H6	110.645
O5	C1	H7	110.645	H6	C1	H7	107.626
H8	C2	H9	106.523	H10	C3	H11	106.073
H12	C4	H13	107.684	H12	C4	H14	107.684
H13	C4	H14	107.510

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

using model chemistry: B3PW91/6-31+G**

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	-0.155
2	C	-0.292
3	C	-0.191
4	C	-0.584
5	O	-0.525
6	H	0.135
7	H	0.135
8	H	0.168
9	H	0.168
10	H	0.154
11	H	0.154
12	H	0.161
13	H	0.162
14	H	0.162
15	H	0.350

	x	y	z	Total
	0.166	-1.696	0.000	1.704
CHELPG
AIM
ESP

	x	y	z
x	9.097	0.093	0.000
y	0.093	7.510	0.000
z	0.000	0.000	6.941

<r²>	187.454
(<r²>)^1/2	13.691

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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