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	hartrees
Energy at 0K	-308.767430
Energy at 298.15K	-308.778872
Nuclear repulsion energy	253.341109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3656	7.56
2	A	3663	3643	4.97
3	A	3034	3017	35.22
4	A	3013	2997	37.64
5	A	3005	2989	27.84
6	A	2963	2947	26.67
7	A	2952	2936	20.83
8	A	2944	2928	29.67
9	A	2871	2855	98.50
10	A	2856	2840	27.26
11	A	1489	1481	2.64
12	A	1462	1454	2.74
13	A	1457	1449	3.16
14	A	1442	1434	1.20
15	A	1414	1406	7.21
16	A	1385	1378	18.33
17	A	1366	1359	6.12
18	A	1339	1332	8.26
19	A	1292	1285	23.25
20	A	1282	1275	4.25
21	A	1257	1250	26.87
22	A	1218	1212	44.60
23	A	1176	1169	3.33
24	A	1118	1112	7.45
25	A	1084	1078	47.02
26	A	1049	1043	2.34
27	A	1005	999	92.20
28	A	982	977	9.89
29	A	954	949	11.22
30	A	908	903	10.31
31	A	824	819	16.03
32	A	778	774	6.69
33	A	485	483	15.20
34	A	461	459	5.15
35	A	380	378	5.43
36	A	327	325	4.63
37	A	282	281	98.28
38	A	248	247	81.83
39	A	237	236	1.30
40	A	174	173	3.08
41	A	112	111	5.86
42	A	88	88	5.74

Atom	x (Å)	y (Å)	z (Å)
O1	1.169	1.339	-0.275
H2	2.025	1.705	0.009
O3	-2.696	-0.352	-0.182
H4	-3.448	0.243	-0.020
C5	2.225	-0.875	-0.045
H6	2.278	-1.006	-1.137
H7	3.179	-0.437	0.296
H8	2.131	-1.868	0.424
C9	1.040	0.033	0.333
H10	1.011	0.139	1.439
C11	-0.307	-0.537	-0.141
H12	-0.442	-1.546	0.283
H13	-0.291	-0.643	-1.239
C14	-1.508	0.330	0.260
H15	-1.516	0.473	1.361
H16	-1.414	1.329	-0.204

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9730	4.2201	4.7520	2.4641	2.7334	2.7418	3.4205	1.4464	2.0982	2.3910	3.3513	2.6439	2.9109	3.2615	2.5848
H2	0.9730		5.1533	5.6645	2.5890	2.9541	2.4500	3.5992	1.9678	2.3509	3.2386	4.0904	3.5262	3.7997	3.9856	3.4664
O3	4.2201	5.1533		0.9721	4.9511	5.1074	5.8950	5.0957	3.7911	4.0755	2.3965	2.5932	2.6431	1.4391	2.1108	2.1141
H4	4.7520	5.6645	0.9721		5.7821	5.9661	6.6686	5.9811	4.5064	4.6921	3.2381	3.5111	3.4978	1.9611	2.3858	2.3123
C5	2.4641	2.5890	4.9511	5.7821		1.1013	1.1033	1.1020	1.5400	2.1690	2.5568	2.7695	2.7951	3.9352	4.2181	4.2584
H6	2.7334	2.9541	5.1074	5.9661	1.1013		1.7852	1.7894	2.1844	3.0906	2.8101	3.1156	2.5970	4.2514	4.7777	4.4678
H7	2.7418	2.4500	5.8950	6.6686	1.1033	1.7852		1.7787	2.1900	2.5177	3.5146	3.7867	3.7997	4.7497	4.8995	4.9464
H8	3.4205	3.5992	5.0957	5.9811	1.1020	1.7894	1.7787		2.1936	2.5127	2.8347	2.5965	3.1832	4.2549	4.4340	4.8154
C9	1.4464	1.9678	3.7911	4.5064	1.5400	2.1844	2.1900	2.1936		1.1118	1.5374	2.1659	2.1675	2.5668	2.7903	2.8273
H10	2.0982	2.3509	4.0755	4.6921	2.1690	3.0906	2.5177	2.5127	1.1118		2.1656	2.5073	3.0784	2.7882	2.5500	3.1618
C11	2.3910	3.2386	2.3965	3.2381	2.5568	2.8101	3.5146	2.8347	1.5374	2.1656		1.1028	1.1032	1.5346	2.1768	2.1709
H12	3.3513	4.0904	2.5932	3.5111	2.7695	3.1156	3.7867	2.5965	2.1659	2.5073	1.1028		1.7760	2.1584	2.5289	3.0742
H13	2.6439	3.5262	2.6431	3.4978	2.7951	2.5970	3.7997	3.1832	2.1675	3.0784	1.1032	1.7760		2.1619	3.0834	2.4946
C14	2.9109	3.7997	1.4391	1.9611	3.9352	4.2514	4.7497	4.2549	2.5668	2.7882	1.5346	2.1584	2.1619		1.1111	1.1052
H15	3.2615	3.9856	2.1108	2.3858	4.2181	4.7777	4.8995	4.4340	2.7903	2.5500	2.1768	2.5289	3.0834	1.1111		1.7867
H16	2.5848	3.4664	2.1141	2.3123	4.2584	4.4678	4.9464	4.8154	2.8273	3.1618	2.1709	3.0742	2.4946	1.1052	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.157	O1	C9	H10	109.508
O1	C9	C11	106.472	H2	O1	C9	107.221
O3	C14	C11	107.351	O3	C14	H15	111.079
O3	C14	H16	111.712	H4	O3	C14	107.264
C5	C9	H10	108.684	C5	C9	C11	112.363
H6	C5	H7	108.139	H6	C5	H8	108.614
H6	C5	C9	110.480	H7	C5	H8	107.520
H7	C5	C9	110.804	H8	C5	C9	111.172
C9	C11	H12	109.131	C9	C11	H13	109.230
C9	C11	C14	113.341	H10	C9	C11	108.592
C11	C14	H15	109.685	C11	C14	H16	109.566
H12	C11	H13	107.231	H12	C11	C14	108.740
H13	C11	C14	108.989	H15	C14	H16	107.444

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.387
2	H	0.261
3	O	-0.377
4	H	0.265
5	C	-0.364
6	H	0.110
7	H	0.086
8	H	0.101
9	C	0.127
10	H	0.044
11	C	-0.107
12	H	0.084
13	H	0.091
14	C	-0.088
15	H	0.062
16	H	0.092

	x	y	z	Total
	1.027	0.720	1.202	1.737
CHELPG
AIM
ESP

	x	y	z
x	9.825	-0.121	0.068
y	-0.121	7.831	0.066
z	0.068	0.066	7.051

<r²>	227.619
(<r²>)^1/2	15.087

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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