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	hartrees
Energy at 0K	-308.757362
Energy at 298.15K	-308.769054
Nuclear repulsion energy	255.852431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3634	15.13
2	A	3782	3619	11.24
3	A	3143	3007	31.74
4	A	3122	2987	34.66
5	A	3116	2981	29.14
6	A	3066	2933	26.53
7	A	3059	2927	27.85
8	A	3049	2917	22.23
9	A	2984	2855	100.87
10	A	2971	2842	32.07
11	A	1555	1487	3.55
12	A	1524	1458	4.24
13	A	1519	1453	4.83
14	A	1506	1441	1.83
15	A	1478	1414	14.01
16	A	1450	1387	16.95
17	A	1430	1368	12.01
18	A	1398	1338	7.27
19	A	1340	1282	36.64
20	A	1333	1276	3.29
21	A	1306	1249	33.84
22	A	1263	1208	58.63
23	A	1227	1174	4.26
24	A	1172	1121	31.29
25	A	1146	1097	43.43
26	A	1106	1058	19.91
27	A	1082	1036	78.80
28	A	1043	998	9.67
29	A	997	954	7.65
30	A	956	915	8.33
31	A	869	832	15.29
32	A	808	773	4.31
33	A	504	482	18.93
34	A	482	461	6.09
35	A	395	378	7.69
36	A	339	324	8.36
37	A	307	294	130.04
38	A	276	264	106.86
39	A	250	239	1.03
40	A	179	171	3.70
41	A	117	112	7.08
42	A	93	89	7.17

Atom	x (Å)	y (Å)	z (Å)
O1	1.161	1.322	-0.270
H2	2.001	1.699	0.029
O3	-2.669	-0.351	-0.168
H4	-3.419	0.238	-0.014
C5	2.201	-0.867	-0.044
H6	2.253	-0.992	-1.131
H7	3.152	-0.436	0.295
H8	2.104	-1.857	0.417
C9	1.029	0.035	0.329
H10	0.999	0.141	1.429
C11	-0.304	-0.534	-0.138
H12	-0.444	-1.531	0.299
H13	-0.284	-0.656	-1.228
C14	-1.493	0.333	0.241
H15	-1.494	0.506	1.331
H16	-1.403	1.313	-0.248

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9675	4.1803	4.7134	2.4347	2.7001	2.7164	3.3865	1.4260	2.0755	2.3683	3.3222	2.6306	2.8783	3.2057	2.5643
H2	0.9675		5.1032	5.6133	2.5746	2.9405	2.4404	3.5779	1.9499	2.3221	3.2130	4.0590	3.5132	3.7576	3.9156	3.4372
O3	4.1803	5.1032		0.9664	4.8989	5.0556	5.8401	5.0388	3.7511	4.0299	2.3719	2.5615	2.6273	1.4198	2.0886	2.0917
H4	4.7134	5.6133	0.9664		5.7282	5.9103	6.6132	5.9229	4.4662	4.6483	3.2116	3.4757	3.4788	1.9447	2.3639	2.2961
C5	2.4347	2.5746	4.8989	5.7282		1.0955	1.0978	1.0960	1.5253	2.1521	2.5292	2.7484	2.7609	3.8952	4.1750	4.2177
H6	2.7001	2.9405	5.0556	5.9103	1.0955		1.7756	1.7796	2.1642	3.0674	2.7812	3.0995	2.5607	4.2037	4.7270	4.4113
H7	2.7164	2.4404	5.8401	6.6132	1.0978	1.7756		1.7694	2.1751	2.5013	3.4848	3.7587	3.7651	4.7094	4.8527	4.9103
H8	3.3865	3.5779	5.0388	5.9229	1.0960	1.7796	1.7694		2.1775	2.4971	2.8030	2.5712	3.1384	4.2152	4.4004	4.7741
C9	1.4260	1.9499	3.7511	4.4662	1.5253	2.1642	2.1751	2.1775		1.1052	1.5228	2.1496	2.1507	2.5417	2.7554	2.8079
H10	2.0755	2.3221	4.0299	4.6483	2.1521	3.0674	2.5013	2.4971	1.1052		2.1459	2.4796	3.0556	2.7674	2.5209	3.1553
C11	2.3683	3.2130	2.3719	3.2116	2.5292	2.7812	3.4848	2.8030	1.5228	2.1459		1.0972	1.0972	1.5194	2.1573	2.1520
H12	3.3222	4.0590	2.5615	3.4757	2.7484	3.0995	3.7587	2.5712	2.1496	2.4796	1.0972		1.7668	2.1397	2.5130	3.0506
H13	2.6306	3.5132	2.6273	3.4788	2.7609	2.5607	3.7651	3.1384	2.1507	3.0556	1.0972	1.7668		2.1441	3.0598	2.4677
C14	2.8783	3.7576	1.4198	1.9447	3.8952	4.2037	4.7094	4.2152	2.5417	2.7674	1.5194	2.1397	2.1441		1.1043	1.0988
H15	3.2057	3.9156	2.0886	2.3639	4.1750	4.7270	4.8527	4.4004	2.7554	2.5209	2.1573	2.5130	3.0598	1.1043		1.7759
H16	2.5643	3.4372	2.0917	2.2961	4.2177	4.4113	4.9103	4.7741	2.8079	3.1553	2.1520	3.0506	2.4677	1.0988	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.124	O1	C9	H10	109.507
O1	C9	C11	106.817	H2	O1	C9	107.561
O3	C14	C11	107.554	O3	C14	H15	111.068
O3	C14	H16	111.668	H4	O3	C14	107.651
C5	C9	H10	108.741	C5	C9	C11	112.150
H6	C5	H7	108.099	H6	C5	H8	108.589
H6	C5	C9	110.250	H7	C5	H8	107.525
H7	C5	C9	110.981	H8	C5	C9	111.282
C9	C11	H12	109.187	C9	C11	H13	109.272
C9	C11	C14	113.336	H10	C9	C11	108.438
C11	C14	H15	109.600	C11	C14	H16	109.506
H12	C11	H13	107.247	H12	C11	C14	108.639
H13	C11	C14	108.979	H15	C14	H16	107.437

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.632	-0.638
2	H	0.401	0.406
3	O	-0.634	-0.650
4	H	0.403	0.405
5	C	-0.525	-0.461
6	H	0.181	0.126
7	H	0.155	0.119
8	H	0.169	0.110
9	C	0.094	0.307
10	H	0.136	-0.005
11	C	-0.320	-0.084
12	H	0.171	0.054
13	H	0.179	0.080
14	C	-0.077	0.257
15	H	0.131	-0.030
16	H	0.167	0.004

	x	y	z	Total
	1.146	0.879	1.400	2.011
CHELPG
AIM
ESP	1.163	0.878	1.398	2.020

	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>	223.221
(<r²>)^1/2	14.941

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

using model chemistry: B3PW91/6-31G*

States and conformations

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