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	hartrees
Energy at 0K	-307.066603
Energy at 298.15K	-307.078322
Nuclear repulsion energy	254.679376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3387	0.41
2	A	3526	3383	0.87
3	A	3148	3020	37.11
4	A	3138	3011	8.56
5	A	3120	2993	25.70
6	A	3087	2961	19.24
7	A	3078	2953	16.94
8	A	3051	2927	18.45
9	A	2990	2868	93.49
10	A	2981	2860	23.50
11	A	1590	1525	3.52
12	A	1557	1494	5.97
13	A	1553	1490	9.24
14	A	1533	1471	3.26
15	A	1469	1409	0.43
16	A	1451	1392	4.38
17	A	1439	1380	27.51
18	A	1396	1340	8.45
19	A	1361	1306	12.36
20	A	1351	1296	9.42
21	A	1312	1259	31.89
22	A	1269	1218	49.80
23	A	1218	1168	5.19
24	A	1161	1114	8.48
25	A	1131	1085	49.63
26	A	1096	1052	6.12
27	A	1035	993	64.20
28	A	1023	982	13.26
29	A	1006	965	17.01
30	A	955	916	15.17
31	A	861	826	12.09
32	A	826	793	9.66
33	A	492	472	22.16
34	A	463	444	1.78
35	A	386	371	12.76
36	A	335	322	7.12
37	A	312	299	151.11
38	A	278	267	115.39
39	A	250	240	0.16
40	A	183	176	7.02
41	A	123	118	8.26
42	A	101	97	7.92

Atom	x (Å)	y (Å)	z (Å)
O1	1.088	1.338	-0.278
H2	1.936	1.770	0.002
O3	-2.663	-0.353	-0.201
H4	-3.428	0.265	-0.082
C5	2.226	-0.841	-0.080
H6	2.239	-0.904	-1.173
H7	3.173	-0.400	0.258
H8	2.150	-1.851	0.339
C9	1.036	0.019	0.356
H10	1.033	0.114	1.456
C11	-0.295	-0.578	-0.092
H12	-0.444	-1.558	0.376
H13	-0.281	-0.709	-1.180
C14	-1.466	0.332	0.266
H15	-1.482	0.496	1.358
H16	-1.303	1.300	-0.224

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9920	4.1160	4.6465	2.4658	2.6747	2.7669	3.4172	1.4642	2.1226	2.3708	3.3412	2.6232	2.7983	3.1607	2.3927
H2	0.9920		5.0701	5.5724	2.6280	2.9367	2.5110	3.6427	2.0004	2.3811	3.2407	4.1087	3.5300	3.7027	3.8916	3.2815
O3	4.1160	5.0701		0.9913	4.9147	5.0282	5.8546	5.0698	3.7591	4.0777	2.3814	2.5906	2.5997	1.4570	2.1325	2.1410
H4	4.6465	5.5724	0.9913		5.7613	5.8891	6.6437	5.9813	4.4922	4.7216	3.2450	3.5276	3.4730	1.9946	2.4318	2.3678
C5	2.4658	2.6280	4.9147	5.7613		1.0952	1.0981	1.0960	1.5315	2.1657	2.5344	2.8014	2.7405	3.8884	4.1954	4.1303
H6	2.6747	2.9367	5.0282	5.8891	1.0952		1.7817	1.7859	2.1538	3.0660	2.7746	3.1664	2.5279	4.1623	4.7132	4.2793
H7	2.7669	2.5110	5.8546	6.6437	1.0981	1.7817		1.7769	2.1804	2.5054	3.4903	3.7995	3.7542	4.6961	4.8666	4.8129
H8	3.4172	3.6427	5.0698	5.9813	1.0960	1.7859	1.7769		2.1770	2.5210	2.7899	2.6106	3.0851	4.2241	4.4430	4.7088
C9	1.4642	2.0004	3.7591	4.4922	1.5315	2.1538	2.1804	2.1770		1.1037	1.5258	2.1627	2.1499	2.5222	2.7514	2.7291
H10	2.1226	2.3811	4.0777	4.7216	2.1657	3.0660	2.5054	2.5210	1.1037		2.1535	2.4786	3.0576	2.7760	2.5461	3.1123
C11	2.3708	3.2407	2.3814	3.2450	2.5344	2.7746	3.4903	2.7899	1.5258	2.1535		1.0960	1.0958	1.5253	2.1597	2.1361
H12	3.3412	4.1087	2.5906	3.5276	2.8014	3.1664	3.7995	2.6106	2.1627	2.4786	1.0960		1.7794	2.1515	2.5026	3.0445
H13	2.6232	3.5300	2.5997	3.4730	2.7405	2.5279	3.7542	3.0851	2.1499	3.0576	1.0958	1.7794		2.1396	3.0551	2.4492
C14	2.7983	3.7027	1.4570	1.9946	3.8884	4.1623	4.6961	4.2241	2.5222	2.7760	1.5253	2.1515	2.1396		1.1039	1.0970
H15	3.1607	3.8916	2.1325	2.4318	4.1954	4.7132	4.8666	4.4430	2.7514	2.5461	2.1597	2.5026	3.0551	1.1039		1.7826
H16	2.3927	3.2815	2.1410	2.3678	4.1303	4.2793	4.8129	4.7088	2.7291	3.1123	2.1361	3.0445	2.4492	1.0970	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.781	O1	C9	H10	110.719
O1	C9	C11	104.902	H2	O1	C9	107.503
O3	C14	C11	105.950	O3	C14	H15	112.020
O3	C14	H16	113.169	H4	O3	C14	107.590
C5	C9	H10	109.467	C5	C9	C11	111.989
H6	C5	H7	108.644	H6	C5	H8	109.181
H6	C5	C9	109.031	H7	C5	H8	108.163
H7	C5	C9	110.957	H8	C5	C9	110.819
C9	C11	H12	110.074	C9	C11	H13	109.085
C9	C11	C14	111.517	H10	C9	C11	108.907
C11	C14	H15	109.410	C11	C14	H16	107.977
H12	C11	H13	108.558	H12	C11	C14	109.229
H13	C11	C14	108.313	H15	C14	H16	108.186

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

using model chemistry: B3PW91/3-21G*

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	-0.560
2	H	0.346
3	O	-0.570
4	H	0.345
5	C	-0.624
6	H	0.228
7	H	0.198
8	H	0.212
9	C	-0.026
10	H	0.195
11	C	-0.423
12	H	0.221
13	H	0.236
14	C	-0.174
15	H	0.177
16	H	0.220

	x	y	z	Total
	1.382	1.076	1.464	2.283
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>	222.557
(<r²>)^1/2	14.918

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

using model chemistry: B3PW91/3-21G*

States and conformations

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