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	hartrees
Energy at 0K	-308.877356
Energy at 298.15K	-308.888803
Nuclear repulsion energy	253.311380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3670	13.83
2	A	3667	3656	9.64
3	A	3023	3013	38.75
4	A	3004	2995	41.51
5	A	2998	2989	27.08
6	A	2962	2953	33.96
7	A	2957	2948	13.56
8	A	2950	2942	20.99
9	A	2888	2879	88.81
10	A	2874	2865	26.42
11	A	1490	1486	1.81
12	A	1462	1458	4.03
13	A	1459	1455	5.26
14	A	1447	1442	1.68
15	A	1407	1403	4.84
16	A	1380	1376	13.71
17	A	1370	1366	13.92
18	A	1337	1333	5.24
19	A	1295	1292	17.42
20	A	1289	1285	2.96
21	A	1254	1250	29.49
22	A	1214	1211	49.21
23	A	1176	1172	4.19
24	A	1113	1110	4.08
25	A	1078	1075	45.99
26	A	1043	1040	2.83
27	A	991	988	77.63
28	A	971	968	25.54
29	A	950	947	16.84
30	A	906	903	14.50
31	A	820	818	17.54
32	A	779	777	10.96
33	A	488	486	16.13
34	A	464	462	6.59
35	A	383	382	5.40
36	A	326	325	3.81
37	A	266	266	115.04
38	A	251	250	74.37
39	A	234	234	1.24
40	A	176	175	2.88
41	A	111	111	6.53
42	A	86	86	5.89

Atom	x (Å)	y (Å)	z (Å)
O1	1.190	1.341	-0.275
H2	2.039	1.710	0.021
O3	-2.702	-0.349	-0.180
H4	-3.457	0.239	-0.018
C5	2.215	-0.888	-0.040
H6	2.272	-1.018	-1.128
H7	3.166	-0.459	0.305
H8	2.108	-1.876	0.427
C9	1.039	0.027	0.330
H10	1.006	0.140	1.429
C11	-0.309	-0.525	-0.150
H12	-0.445	-1.536	0.258
H13	-0.292	-0.614	-1.245
C14	-1.505	0.333	0.264
H15	-1.516	0.458	1.361
H16	-1.427	1.331	-0.190

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9721	4.2439	4.7828	2.4646	2.7320	2.7356	3.4183	1.4544	2.0929	2.3966	3.3519	2.6378	2.9274	3.2826	2.6185
H2	0.9721		5.1727	5.6900	2.6042	2.9690	2.4607	3.6092	1.9818	2.3485	3.2460	4.0944	3.5263	3.8102	4.0000	3.4935
O3	4.2439	5.1727		0.9711	4.9479	5.1066	5.8889	5.0825	3.7939	4.0712	2.3995	2.5867	2.6481	1.4472	2.1059	2.1091
H4	4.7828	5.6900	0.9711		5.7829	5.9689	6.6679	5.9701	4.5145	4.6929	3.2424	3.5069	3.5003	1.9744	2.3920	2.3115
C5	2.4646	2.6042	4.9479	5.7829		1.0969	1.0988	1.0979	1.5352	2.1625	2.5520	2.7541	2.7947	3.9271	4.2061	4.2674
H6	2.7320	2.9690	5.1066	5.9689	1.0969		1.7788	1.7826	2.1764	3.0791	2.8029	3.0932	2.5976	4.2457	4.7662	4.4809
H7	2.7356	2.4607	5.8889	6.6679	1.0988	1.7788		1.7724	2.1824	2.5082	3.5052	3.7689	3.7925	4.7384	4.8864	4.9548
H8	3.4183	3.6092	5.0825	5.9701	1.0979	1.7826	1.7724		2.1850	2.5068	2.8282	2.5814	3.1854	4.2383	4.4105	4.8129
C9	1.4544	1.9818	3.7939	4.5145	1.5352	2.1764	2.1824	2.1850		1.1054	1.5335	2.1568	2.1593	2.5634	2.7883	2.8377
H10	2.0929	2.3485	4.0712	4.6929	2.1625	3.0791	2.5082	2.5068	1.1054		2.1598	2.5075	3.0666	2.7751	2.5423	3.1561
C11	2.3966	3.2460	2.3995	3.2424	2.5520	2.8029	3.5052	2.8282	1.5335	2.1598		1.0987	1.0987	1.5295	2.1697	2.1673
H12	3.3519	4.0944	2.5867	3.5069	2.7541	3.0932	3.7689	2.5814	2.1568	2.5075	1.0987		1.7699	2.1489	2.5181	3.0635
H13	2.6378	3.5263	2.6481	3.5003	2.7947	2.5976	3.7925	3.1854	2.1593	3.0666	1.0987	1.7699		2.1556	3.0726	2.4869
C14	2.9274	3.8102	1.4472	1.9744	3.9271	4.2457	4.7384	4.2383	2.5634	2.7751	1.5295	2.1489	2.1556		1.1047	1.0991
H15	3.2826	4.0000	2.1059	2.3920	4.2061	4.7662	4.8864	4.4105	2.7883	2.5423	2.1697	2.5181	3.0726	1.1047		1.7825
H16	2.6185	3.4935	2.1091	2.3115	4.2674	4.4809	4.9548	4.8129	2.8377	3.1561	2.1673	3.0635	2.4869	1.0991	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.022	O1	C9	H10	108.930
O1	C9	C11	106.633	H2	O1	C9	107.862
O3	C14	C11	107.398	O3	C14	H15	110.509
O3	C14	H16	111.116	H4	O3	C14	107.837
C5	C9	H10	108.869	C5	C9	C11	112.527
H6	C5	H7	108.216	H6	C5	H8	108.623
H6	C5	C9	110.450	H7	C5	H8	107.573
H7	C5	C9	110.806	H8	C5	C9	111.067
C9	C11	H12	108.922	C9	C11	H13	109.118
C9	C11	C14	113.621	H10	C9	C11	108.773
C11	C14	H15	109.859	C11	C14	H16	110.001
H12	C11	H13	107.302	H12	C11	C14	108.585
H13	C11	C14	109.103	H15	C14	H16	107.963

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

using model chemistry: BLYP/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	O	-0.343
2	H	0.186
3	O	-0.330
4	H	0.186
5	C	-0.270
6	H	0.090
7	H	0.072
8	H	0.078
9	C	0.124
10	H	0.043
11	C	-0.109
12	H	0.078
13	H	0.076
14	C	0.023
15	H	0.036
16	H	0.060

	x	y	z	Total
	1.088	0.717	1.392	1.907
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	228.578
(<r²>)^1/2	15.119

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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