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	hartrees
Energy at 0K	-307.139597
Energy at 298.15K	-307.151646
HF Energy	-307.139597
Nuclear repulsion energy	257.437875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4186	3794	58.74
2	A	4177	3786	48.23
3	A	3233	2931	83.57
4	A	3220	2918	31.10
5	A	3211	2910	51.06
6	A	3195	2896	15.15
7	A	3176	2878	23.36
8	A	3155	2859	29.44
9	A	3130	2837	94.22
10	A	3112	2821	26.88
11	A	1656	1501	2.84
12	A	1618	1467	5.39
13	A	1610	1459	4.71
14	A	1607	1457	1.60
15	A	1593	1444	14.76
16	A	1557	1411	13.50
17	A	1538	1394	12.76
18	A	1507	1366	5.61
19	A	1442	1307	26.38
20	A	1433	1299	2.25
21	A	1398	1267	42.39
22	A	1346	1220	93.04
23	A	1320	1197	13.83
24	A	1259	1141	31.91
25	A	1228	1113	38.94
26	A	1176	1066	58.01
27	A	1153	1045	62.18
28	A	1095	993	15.69
29	A	1064	964	5.49
30	A	1020	924	7.23
31	A	919	833	17.19
32	A	862	781	5.63
33	A	539	489	18.63
34	A	517	469	7.84
35	A	424	384	6.40
36	A	360	327	4.16
37	A	304	276	134.30
38	A	274	249	106.53
39	A	264	239	1.71
40	A	195	177	3.26
41	A	126	114	5.53
42	A	98	88	9.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.192	1.311	-0.258
H2	2.005	1.689	0.017
O3	-2.674	-0.342	-0.155
H4	-3.420	0.211	-0.020
C5	2.195	-0.870	-0.042
H6	2.250	-0.997	-1.116
H7	3.136	-0.448	0.297
H8	2.086	-1.844	0.418
C9	1.029	0.031	0.325
H10	1.004	0.150	1.406
C11	-0.308	-0.529	-0.139
H12	-0.455	-1.507	0.306
H13	-0.285	-0.665	-1.214
C14	-1.500	0.340	0.223
H15	-1.518	0.530	1.293
H16	-1.443	1.292	-0.284

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9386	4.2050	4.7468	2.4099	2.6802	2.6799	3.3481	1.4156	2.0380	2.3767	3.3116	2.6448	2.9014	3.2186	2.6346
H2	0.9386		5.1035	5.6229	2.5660	2.9255	2.4335	3.5563	1.9481	2.3019	3.2087	4.0429	3.5069	3.7613	3.9223	3.4839
O3	4.2050	5.1035		0.9380	4.8985	5.0597	5.8279	5.0239	3.7520	4.0254	2.3726	2.5481	2.6332	1.4090	2.0473	2.0499
H4	4.7468	5.6229	0.9380		5.7177	5.9001	6.5961	5.8929	4.4654	4.6483	3.2001	3.4417	3.4670	1.9397	2.3328	2.2690
C5	2.4099	2.5660	4.8985	5.7177		1.0828	1.0853	1.0830	1.5189	2.1349	2.5284	2.7475	2.7501	3.8965	4.1868	4.2386
H6	2.6802	2.9255	5.0597	5.9001	1.0828		1.7557	1.7598	2.1513	3.0387	2.7790	3.0986	2.5586	4.2004	4.7264	4.4242
H7	2.6799	2.4335	5.8279	6.5961	1.0853	1.7557		1.7507	2.1611	2.4766	3.4726	3.7433	3.7455	4.7024	4.8587	4.9325
H8	3.3481	3.5563	5.0239	5.8929	1.0830	1.7598	1.7507		2.1550	2.4751	2.7880	2.5656	3.1101	4.2028	4.4037	4.7730
C9	1.4156	1.9481	3.7520	4.4654	1.5189	2.1513	2.1611	2.1550		1.0880	1.5222	2.1369	2.1396	2.5491	2.7698	2.8406
H10	2.0380	2.3019	4.0254	4.6483	2.1349	3.0387	2.4766	2.4751	1.0880		2.1380	2.4664	3.0315	2.7756	2.5530	3.1856
C11	2.3767	3.2087	2.3726	3.2001	2.5284	2.7790	3.4726	2.7880	1.5222	2.1380		1.0841	1.0839	1.5178	2.1528	2.1504
H12	3.3116	4.0429	2.5481	3.4417	2.7475	3.0986	3.7433	2.5656	2.1369	2.4664	1.0841		1.7459	2.1229	2.5004	3.0262
H13	2.6448	3.5069	2.6332	3.4670	2.7501	2.5586	3.7455	3.1101	2.1396	3.0315	1.0839	1.7459		2.1329	3.0387	2.4568
C14	2.9014	3.7613	1.4090	1.9397	3.8965	4.2004	4.7024	4.2028	2.5491	2.7756	1.5178	2.1229	2.1329		1.0870	1.0808
H15	3.2186	3.9223	2.0473	2.3328	4.1868	4.7264	4.8587	4.4037	2.7698	2.5530	2.1528	2.5004	3.0387	1.0870		1.7532
H16	2.6346	3.4839	2.0499	2.2690	4.2386	4.4242	4.9325	4.7730	2.8406	3.1856	2.1504	3.0262	2.4568	1.0808	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.365	O1	C9	H10	108.274
O1	C9	C11	107.944	H2	O1	C9	110.031
O3	C14	C11	108.263	O3	C14	H15	109.542
O3	C14	H16	110.142	H4	O3	C14	109.844
C5	C9	H10	108.829	C5	C9	C11	112.485
H6	C5	H7	108.151	H6	C5	H8	108.685
H6	C5	C9	110.432	H7	C5	H8	107.687
H7	C5	C9	111.071	H8	C5	C9	110.716
C9	C11	H12	108.988	C9	C11	H13	109.214
C9	C11	C14	113.965	H10	C9	C11	108.848
C11	C14	H15	110.379	C11	C14	H16	110.564
H12	C11	H13	107.281	H12	C11	C14	108.191
H13	C11	C14	108.990	H15	C14	H16	107.949

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

using model chemistry: HF/Def2TZVPP

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	-0.429
2	H	0.191
3	O	-0.413
4	H	0.195
5	C	-0.204
6	H	0.064
7	H	0.045
8	H	0.050
9	C	0.252
10	H	0.012
11	C	-0.040
12	H	0.037
13	H	0.042
14	C	0.118
15	H	0.021
16	H	0.060

	x	y	z	Total
	1.185	0.789	1.539	2.096
CHELPG
AIM
ESP

	x	y	z
x	9.238	-0.124	0.042
y	-0.124	7.749	0.081
z	0.042	0.081	7.172

<r²>	222.599
(<r²>)^1/2	14.920

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

using model chemistry: HF/Def2TZVPP

States and conformations

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