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	hartrees
Energy at 0K	-307.132367
Energy at 298.15K	-307.144396
HF Energy	-307.132367
Nuclear repulsion energy	257.369725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4174	3775	60.77
2	A	4164	3767	49.60
3	A	3230	2922	82.28
4	A	3217	2910	29.55
5	A	3208	2902	50.15
6	A	3193	2888	13.13
7	A	3172	2870	23.24
8	A	3152	2851	28.62
9	A	3129	2830	87.93
10	A	3110	2814	27.36
11	A	1654	1497	2.83
12	A	1618	1463	5.07
13	A	1610	1456	4.66
14	A	1607	1453	1.66
15	A	1591	1439	16.27
16	A	1555	1407	12.54
17	A	1537	1391	12.38
18	A	1506	1362	6.08
19	A	1441	1304	24.36
20	A	1433	1296	2.36
21	A	1396	1263	41.00
22	A	1344	1216	92.22
23	A	1319	1193	13.29
24	A	1258	1138	31.43
25	A	1227	1110	39.27
26	A	1174	1062	59.84
27	A	1152	1042	62.75
28	A	1094	990	15.43
29	A	1063	962	5.73
30	A	1019	922	7.13
31	A	918	831	17.78
32	A	861	779	5.50
33	A	539	487	18.65
34	A	517	468	7.69
35	A	424	383	6.43
36	A	360	326	3.90
37	A	301	273	132.71
38	A	274	248	104.55
39	A	263	238	2.14
40	A	195	176	3.33
41	A	125	113	5.54
42	A	97	88	10.24

Atom	x (Å)	y (Å)	z (Å)
O1	1.182	1.312	-0.263
H2	1.996	1.696	0.006
O3	-2.662	-0.341	-0.162
H4	-3.416	0.201	-0.016
C5	2.189	-0.874	-0.035
H6	2.246	-1.014	-1.108
H7	3.129	-0.449	0.302
H8	2.076	-1.843	0.436
C9	1.025	0.039	0.322
H10	0.990	0.150	1.405
C11	-0.306	-0.522	-0.152
H12	-0.439	-1.513	0.268
H13	-0.286	-0.628	-1.231
C14	-1.496	0.332	0.241
H15	-1.503	0.484	1.319
H16	-1.430	1.303	-0.232

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9398	4.1860	4.7369	2.4166	2.6931	2.6846	3.3528	1.4099	2.0420	2.3640	3.2999	2.6181	2.8961	3.2249	2.6127
H2	0.9398		5.0874	5.6150	2.5775	2.9409	2.4436	3.5664	1.9470	2.3152	3.2007	4.0371	3.4845	3.7567	3.9292	3.4571
O3	4.1860	5.0874		0.9392	4.8818	5.0439	5.8107	5.0071	3.7383	4.0046	2.3638	2.5500	2.6211	1.4056	2.0535	2.0559
H4	4.7369	5.6150	0.9392		5.7064	5.8927	6.5843	5.8775	4.4566	4.6296	3.1959	3.4465	3.4577	1.9416	2.3494	2.2816
C5	2.4166	2.5775	4.8818	5.7064		1.0835	1.0855	1.0836	1.5211	2.1349	2.5216	2.7212	2.7595	3.8864	4.1599	4.2277
H6	2.6931	2.9409	5.0439	5.8927	1.0835		1.7570	1.7606	2.1549	3.0408	2.7691	3.0583	2.5646	4.1991	4.7105	4.4331
H7	2.6846	2.4436	5.8107	6.5843	1.0855	1.7570		1.7522	2.1595	2.4796	3.4650	3.7232	3.7476	4.6903	4.8330	4.9131
H8	3.3528	3.5664	5.0071	5.8775	1.0836	1.7606	1.7522		2.1587	2.4682	2.7865	2.5425	3.1364	4.1867	4.3599	4.7585
C9	1.4099	1.9470	3.7383	4.4566	1.5211	2.1549	2.1595	2.1587		1.0892	1.5196	2.1339	2.1389	2.5391	2.7538	2.8168
H10	2.0420	2.3152	4.0046	4.6296	2.1349	3.0408	2.4796	2.4682	1.0892		2.1338	2.4696	3.0300	2.7507	2.5170	3.1413
C11	2.3640	3.2007	2.3638	3.1959	2.5216	2.7691	3.4650	2.7865	1.5196	2.1338		1.0845	1.0845	1.5164	2.1466	2.1455
H12	3.2999	4.0371	2.5500	3.4465	2.7212	3.0583	3.7232	2.5425	2.1339	2.4696	1.0845		1.7476	2.1260	2.4946	3.0273
H13	2.6181	3.4845	2.6211	3.4577	2.7595	2.5646	3.7476	3.1364	2.1389	3.0300	1.0845	1.7476		2.1332	3.0359	2.4568
C14	2.8961	3.7567	1.4056	1.9416	3.8864	4.1991	4.6903	4.1867	2.5391	2.7507	1.5164	2.1260	2.1332		1.0881	1.0830
H15	3.2249	3.9292	2.0535	2.3494	4.1599	4.7105	4.8330	4.3599	2.7538	2.5170	2.1466	2.4946	3.0359	1.0881		1.7555
H16	2.6127	3.4571	2.0559	2.2816	4.2277	4.4331	4.9131	4.7585	2.8168	3.1413	2.1455	3.0273	2.4568	1.0830	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.022	O1	C9	H10	108.915
O1	C9	C11	107.544	H2	O1	C9	110.314
O3	C14	C11	107.925	O3	C14	H15	110.215
O3	C14	H16	110.742	H4	O3	C14	110.206
C5	C9	H10	108.614	C5	C9	C11	112.046
H6	C5	H7	108.200	H6	C5	H8	108.662
H6	C5	C9	110.528	H7	C5	H8	107.757
H7	C5	C9	110.778	H8	C5	C9	110.820
C9	C11	H12	108.912	C9	C11	H13	109.302
C9	C11	C14	113.503	H10	C9	C11	108.630
C11	C14	H15	109.918	C11	C14	H16	110.138
H12	C11	H13	107.361	H12	C11	C14	108.508
H13	C11	C14	109.073	H15	C14	H16	107.908

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

using model chemistry: HF/daug-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	-0.761
2	H	-0.053
3	O	-0.750
4	H	-0.041
5	C	-1.463
6	H	0.450
7	H	0.330
8	H	0.408
9	C	0.689
10	H	0.533
11	C	-0.484
12	H	0.381
13	H	0.313
14	C	-0.452
15	H	0.442
16	H	0.459

	x	y	z	Total
	1.222	0.751	1.550	2.112
CHELPG
AIM
ESP

	x	y	z
x	9.592	-0.111	0.024
y	-0.111	8.098	0.082
z	0.024	0.082	7.490

<r²>	222.811
(<r²>)^1/2	14.927

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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