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	hartrees
Energy at 0K	-308.683122
Energy at 298.15K	-308.694698
HF Energy	-308.683122
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3603	5.89
2	A	3662	3591	4.07
3	A	3076	3016	43.35
4	A	3053	2994	45.76
5	A	3049	2989	31.31
6	A	3001	2942	30.05
7	A	2985	2927	35.60
8	A	2983	2924	30.17
9	A	2907	2850	129.08
10	A	2894	2837	24.76
11	A	1528	1498	3.81
12	A	1500	1471	3.41
13	A	1497	1467	3.95
14	A	1483	1454	1.26
15	A	1448	1419	12.37
16	A	1421	1393	17.27
17	A	1404	1376	7.75
18	A	1369	1343	8.50
19	A	1320	1294	30.67
20	A	1312	1287	3.03
21	A	1285	1259	30.31
22	A	1243	1218	53.02
23	A	1203	1179	4.92
24	A	1141	1119	11.31
25	A	1112	1090	54.65
26	A	1073	1052	2.67
27	A	1034	1014	98.48
28	A	1008	989	8.23
29	A	975	956	10.56
30	A	932	914	9.97
31	A	843	827	17.10
32	A	794	779	7.21
33	A	498	488	17.62
34	A	474	464	6.46
35	A	391	383	6.57
36	A	334	327	6.67
37	A	305	299	120.12
38	A	271	265	101.16
39	A	247	242	1.14
40	A	178	175	3.50
41	A	112	110	5.87
42	A	87	85	6.89

Atom	x (Å)	y (Å)	z (Å)
O1	1.175	1.333	-0.271
H2	2.029	1.691	0.031
O3	-2.687	-0.354	-0.167
H4	-3.434	0.247	-0.003
C5	2.208	-0.878	-0.041
H6	2.261	-1.002	-1.132
H7	3.163	-0.449	0.304
H8	2.102	-1.870	0.422
C9	1.033	0.033	0.331
H10	0.997	0.138	1.435
C11	-0.306	-0.532	-0.147
H12	-0.444	-1.535	0.284
H13	-0.282	-0.645	-1.242
C14	-1.500	0.336	0.242
H15	-1.493	0.505	1.339
H16	-1.414	1.323	-0.244

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9734	4.2153	4.7429	2.4517	2.7160	2.7309	3.4066	1.4397	2.0908	2.3846	3.3404	2.6418	2.8999	3.2238	2.5888
H2	0.9734		5.1434	5.6505	2.5760	2.9423	2.4368	3.5834	1.9569	2.3345	3.2282	4.0727	3.5233	3.7852	3.9393	3.4730
O3	4.2153	5.1434		0.9725	4.9247	5.0826	5.8693	5.0580	3.7728	4.0470	2.3877	2.5747	2.6500	1.4329	2.1047	2.1063
H4	4.7429	5.6505	0.9725		5.7534	5.9388	6.6405	5.9426	4.4846	4.6598	3.2268	3.4925	3.5021	1.9521	2.3739	2.3017
C5	2.4517	2.5760	4.9247	5.7534		1.0994	1.1019	1.1002	1.5328	2.1627	2.5401	2.7519	2.7746	3.9119	4.1848	4.2431
H6	2.7160	2.9423	5.0826	5.9388	1.0994		1.7835	1.7872	2.1725	3.0801	2.7894	3.0996	2.5705	4.2217	4.7399	4.4381
H7	2.7309	2.4368	5.8693	6.6405	1.1019	1.7835		1.7777	2.1838	2.5129	3.4988	3.7672	3.7808	4.7284	4.8635	4.9380
H8	3.4066	3.5834	5.0580	5.9426	1.1002	1.7872	1.7777		2.1852	2.5061	2.8134	2.5721	3.1553	4.2280	4.4052	4.7962
C9	1.4397	1.9569	3.7728	4.4846	1.5328	2.1725	2.1838	2.1852		1.1098	1.5297	2.1550	2.1592	2.5522	2.7600	2.8251
H10	2.0908	2.3345	4.0470	4.6598	2.1627	3.0801	2.5129	2.5061	1.1098		2.1561	2.4901	3.0683	2.7739	2.5184	3.1682
C11	2.3846	3.2282	2.3877	3.2268	2.5401	2.7894	3.4988	2.8134	1.5297	2.1561		1.1010	1.1009	1.5265	2.1658	2.1624
H12	3.3404	4.0727	2.5747	3.4925	2.7519	3.0996	3.7672	2.5721	2.1550	2.4901	1.1010		1.7742	2.1492	2.5246	3.0640
H13	2.6418	3.5233	2.6500	3.5021	2.7746	2.5705	3.7808	3.1553	2.1592	3.0683	1.1009	1.7742		2.1559	3.0735	2.4792
C14	2.8999	3.7852	1.4329	1.9521	3.9119	4.2217	4.7284	4.2280	2.5522	2.7739	1.5265	2.1492	2.1559		1.1093	1.1032
H15	3.2238	3.9393	2.1047	2.3739	4.1848	4.7399	4.8635	4.4052	2.7600	2.5184	2.1658	2.5246	3.0735	1.1093		1.7838
H16	2.5888	3.4730	2.1063	2.3017	4.2431	4.4381	4.9380	4.7962	2.8251	3.1682	2.1624	3.0640	2.4792	1.1032	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.983	O1	C9	H10	109.322
O1	C9	C11	107.147	H2	O1	C9	107.137
O3	C14	C11	107.744	O3	C14	H15	110.986
O3	C14	H16	111.523	H4	O3	C14	107.264
C5	C9	H10	108.638	C5	C9	C11	112.292
H6	C5	H7	108.184	H6	C5	H8	108.661
H6	C5	C9	110.062	H7	C5	H8	107.609
H7	C5	C9	111.046	H8	C5	C9	111.178
C9	C11	H12	108.961	C9	C11	H13	109.240
C9	C11	C14	113.668	H10	C9	C11	108.392
C11	C14	H15	109.565	C11	C14	H16	109.605
H12	C11	H13	107.260	H12	C11	C14	108.378
H13	C11	C14	109.136	H15	C14	H16	107.411

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

using model chemistry: B97D3/6-31G*

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	O	-0.609
2	H	0.383
3	O	-0.608
4	H	0.385
5	C	-0.471
6	H	0.162
7	H	0.136
8	H	0.150
9	C	0.118
10	H	0.113
11	C	-0.272
12	H	0.148
13	H	0.156
14	C	-0.050
15	H	0.112
16	H	0.148

	x	y	z	Total
	1.116	0.823	1.347	1.933
CHELPG
AIM
ESP

	x	y	z
x	9.168	-0.084	0.103
y	-0.084	7.414	0.054
z	0.103	0.054	6.686

<r²>	225.605
(<r²>)^1/2	15.020

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

using model chemistry: B97D3/6-31G*

States and conformations

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