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	hartrees
Energy at 0K	-308.787862
Energy at 298.15K	-308.799442
HF Energy	-308.787862
Nuclear repulsion energy	254.696218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3716	14.81
2	A	3757	3703	10.88
3	A	3057	3013	48.26
4	A	3037	2994	48.83
5	A	3033	2990	30.78
6	A	2987	2945	34.13
7	A	2977	2935	27.43
8	A	2970	2927	27.87
9	A	2900	2858	126.36
10	A	2889	2847	19.09
11	A	1500	1479	2.31
12	A	1470	1449	4.77
13	A	1467	1446	5.19
14	A	1455	1434	1.25
15	A	1430	1410	6.08
16	A	1400	1380	17.97
17	A	1377	1358	11.82
18	A	1351	1332	6.10
19	A	1305	1286	27.50
20	A	1299	1280	2.29
21	A	1274	1256	30.00
22	A	1234	1216	47.12
23	A	1192	1175	4.14
24	A	1126	1110	8.19
25	A	1099	1084	55.44
26	A	1064	1049	1.82
27	A	1022	1008	95.09
28	A	997	983	16.75
29	A	965	951	10.90
30	A	922	909	11.70
31	A	836	824	17.73
32	A	793	782	8.73
33	A	496	489	18.03
34	A	473	466	7.20
35	A	390	385	6.48
36	A	334	330	6.51
37	A	294	290	113.92
38	A	264	260	93.43
39	A	242	238	0.61
40	A	177	174	3.28
41	A	111	110	6.31
42	A	88	86	5.95

Atom	x (Å)	y (Å)	z (Å)
O1	1.170	1.333	-0.272
H2	2.017	1.692	0.020
O3	-2.685	-0.347	-0.178
H4	-3.426	0.246	-0.012
C5	2.209	-0.874	-0.045
H6	2.262	-0.988	-1.134
H7	3.158	-0.443	0.303
H8	2.105	-1.867	0.411
C9	1.032	0.030	0.331
H10	1.001	0.139	1.432
C11	-0.306	-0.535	-0.141
H12	-0.442	-1.537	0.288
H13	-0.286	-0.643	-1.233
C14	-1.496	0.331	0.253
H15	-1.500	0.475	1.350
H16	-1.402	1.321	-0.218

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9652	4.2061	4.7299	2.4495	2.7065	2.7278	3.4030	1.4419	2.0874	2.3838	3.3388	2.6363	2.8963	3.2392	2.5722
H2	0.9652		5.1288	5.6319	2.5737	2.9287	2.4380	3.5816	1.9563	2.3319	3.2216	4.0674	3.5112	3.7750	3.9517	3.4470
O3	4.2061	5.1288		0.9643	4.9235	5.0788	5.8638	5.0596	3.7709	4.0516	2.3867	2.5813	2.6369	1.4348	2.1018	2.1047
H4	4.7299	5.6319	0.9643		5.7452	5.9278	6.6282	5.9364	4.4770	4.6580	3.2193	3.4894	3.4845	1.9498	2.3705	2.3010
C5	2.4495	2.5737	4.9235	5.7452		1.0968	1.0990	1.0977	1.5303	2.1597	2.5390	2.7525	2.7734	3.9073	4.1851	4.2284
H6	2.7065	2.9287	5.0788	5.9278	1.0968		1.7792	1.7840	2.1670	3.0734	2.7903	3.1037	2.5735	4.2177	4.7393	4.4264
H7	2.7278	2.4380	5.8638	6.6282	1.0990	1.7792		1.7741	2.1784	2.5037	3.4936	3.7627	3.7771	4.7190	4.8618	4.9171
H8	3.4030	3.5816	5.0596	5.9364	1.0977	1.7840	1.7741		2.1811	2.5073	2.8092	2.5712	3.1496	4.2220	4.4001	4.7805
C9	1.4419	1.9563	3.7709	4.4770	1.5303	2.1670	2.1784	2.1811		1.1069	1.5271	2.1522	2.1540	2.5477	2.7653	2.8090
H10	2.0874	2.3319	4.0516	4.6580	2.1597	3.0734	2.5037	2.5073	1.1069		2.1528	2.4901	3.0617	2.7683	2.5244	3.1450
C11	2.3838	3.2216	2.3867	3.2193	2.5390	2.7903	3.4936	2.8092	1.5271	2.1528		1.0985	1.0984	1.5236	2.1602	2.1560
H12	3.3388	4.0674	2.5813	3.4894	2.7525	3.1037	3.7627	2.5712	2.1522	2.4901	1.0985		1.7712	2.1451	2.5091	3.0564
H13	2.6363	3.5112	2.6369	3.4845	2.7734	2.5735	3.7771	3.1496	2.1540	3.0617	1.0984	1.7712		2.1500	3.0654	2.4761
C14	2.8963	3.7750	1.4348	1.9498	3.9073	4.2177	4.7190	4.2220	2.5477	2.7683	1.5236	2.1451	2.1500		1.1063	1.1001
H15	3.2392	3.9517	2.1018	2.3705	4.1851	4.7393	4.8618	4.4001	2.7653	2.5244	2.1602	2.5091	3.0654	1.1063		1.7840
H16	2.5722	3.4470	2.1047	2.3010	4.2284	4.4264	4.9171	4.7805	2.8090	3.1450	2.1560	3.0564	2.4761	1.1001	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.930	O1	C9	H10	109.184
O1	C9	C11	107.171	H2	O1	C9	107.423
O3	C14	C11	107.752	O3	C14	H15	110.921
O3	C14	H16	111.517	H4	O3	C14	107.426
C5	C9	H10	108.668	C5	C9	C11	112.423
H6	C5	H7	108.195	H6	C5	H8	108.755
H6	C5	C9	109.991	H7	C5	H8	107.676
H7	C5	C9	110.967	H8	C5	C9	111.162
C9	C11	H12	109.079	C9	C11	H13	109.152
C9	C11	C14	113.674	H10	C9	C11	108.393
C11	C14	H15	109.442	C11	C14	H16	109.480
H12	C11	H13	107.354	H12	C11	C14	108.313
H13	C11	C14	109.078	H15	C14	H16	107.713

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: B97D3/6-311G**

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	O	-0.391
2	H	0.233
3	O	-0.400
4	H	0.235
5	C	-0.275
6	H	0.114
7	H	0.093
8	H	0.105
9	C	-0.006
10	H	0.094
11	C	-0.216
12	H	0.111
13	H	0.117
14	C	0.000
15	H	0.078
16	H	0.109

	x	y	z	Total
	1.095	0.812	1.419	1.967
CHELPG
AIM
ESP

	x	y	z
x	9.965	-0.217	0.068
y	-0.217	8.067	0.129
z	0.068	0.129	7.335

<r²>	225.526
(<r²>)^1/2	15.018

All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)