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	hartrees
Energy at 0K	-309.008035
Energy at 298.15K	-309.019686
Nuclear repulsion energy	255.603424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3704	26.03
2	A	3818	3691	19.18
3	A	3099	2995	37.75
4	A	3081	2978	37.61
5	A	3076	2973	27.54
6	A	3038	2936	29.24
7	A	3034	2932	14.57
8	A	3022	2921	20.05
9	A	2968	2869	83.76
10	A	2953	2854	29.25
11	A	1531	1480	2.37
12	A	1499	1449	4.42
13	A	1494	1445	5.27
14	A	1484	1434	1.89
15	A	1455	1407	7.50
16	A	1426	1379	17.53
17	A	1410	1363	11.60
18	A	1381	1335	5.34
19	A	1331	1286	20.94
20	A	1324	1280	2.38
21	A	1291	1248	31.86
22	A	1248	1206	56.82
23	A	1215	1174	5.03
24	A	1153	1114	11.07
25	A	1125	1087	52.13
26	A	1083	1046	4.66
27	A	1049	1014	103.57
28	A	1018	984	9.78
29	A	987	954	10.33
30	A	942	911	10.86
31	A	854	826	17.92
32	A	804	777	6.08
33	A	503	486	16.97
34	A	480	464	6.53
35	A	395	382	5.65
36	A	338	326	4.59
37	A	277	268	122.35
38	A	260	252	81.98
39	A	242	234	1.20
40	A	181	175	3.12
41	A	116	112	6.53
42	A	90	87	6.48

Atom	x (Å)	y (Å)	z (Å)
O1	1.176	1.327	-0.269
H2	2.018	1.699	0.009
O3	-2.677	-0.344	-0.175
H4	-3.430	0.232	-0.022
C5	2.198	-0.876	-0.040
H6	2.252	-1.006	-1.122
H7	3.144	-0.449	0.300
H8	2.093	-1.858	0.424
C9	1.030	0.031	0.327
H10	0.996	0.141	1.420
C11	-0.305	-0.526	-0.147
H12	-0.441	-1.528	0.267
H13	-0.287	-0.624	-1.235
C14	-1.494	0.330	0.255
H15	-1.502	0.465	1.345
H16	-1.413	1.317	-0.205

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9616	4.2007	4.7411	2.4392	2.7070	2.7111	3.3861	1.4342	2.0718	2.3752	3.3241	2.6221	2.8978	3.2429	2.5896
H2	0.9616		5.1233	5.6421	2.5820	2.9417	2.4426	3.5821	1.9648	2.3369	3.2205	4.0648	3.5004	3.7771	3.9611	3.4582
O3	4.2007	5.1233		0.9607	4.9059	5.0628	5.8415	5.0404	3.7593	4.0339	2.3787	2.5684	2.6294	1.4279	2.0848	2.0881
H4	4.7411	5.6421	0.9607		5.7365	5.9190	6.6175	5.9226	4.4782	4.6563	3.2180	3.4809	3.4763	1.9586	2.3751	2.2984
C5	2.4392	2.5820	4.9059	5.7365		1.0907	1.0925	1.0913	1.5239	2.1474	2.5301	2.7355	2.7687	3.8951	4.1722	4.2282
H6	2.7070	2.9417	5.0628	5.9190	1.0907		1.7686	1.7721	2.1608	3.0585	2.7790	3.0747	2.5703	4.2088	4.7267	4.4354
H7	2.7111	2.4426	5.8415	6.6175	1.0925	1.7686		1.7626	2.1683	2.4932	3.4793	3.7441	3.7628	4.7032	4.8489	4.9133
H8	3.3861	3.5821	5.0404	5.9226	1.0913	1.7721	1.7626		2.1698	2.4884	2.8025	2.5603	3.1529	4.2051	4.3785	4.7720
C9	1.4342	1.9648	3.7593	4.4782	1.5239	2.1608	2.1683	2.1698		1.0989	1.5222	2.1435	2.1450	2.5423	2.7627	2.8115
H10	2.0718	2.3369	4.0339	4.6563	2.1474	3.0585	2.4932	2.4884	1.0989		2.1433	2.4857	3.0461	2.7556	2.5201	3.1349
C11	2.3752	3.2205	2.3787	3.2180	2.5301	2.7790	3.4793	2.8025	1.5222	2.1433		1.0923	1.0925	1.5186	2.1538	2.1513
H12	3.3241	4.0648	2.5684	3.4809	2.7355	3.0747	3.7441	2.5603	2.1435	2.4857	1.0923		1.7598	2.1352	2.5020	3.0435
H13	2.6221	3.5004	2.6294	3.4763	2.7687	2.5703	3.7628	3.1529	2.1450	3.0461	1.0925	1.7598		2.1414	3.0521	2.4691
C14	2.8978	3.7771	1.4279	1.9586	3.8951	4.2088	4.7032	4.2051	2.5423	2.7556	1.5186	2.1352	2.1414		1.0980	1.0926
H15	3.2429	3.9611	2.0848	2.3751	4.1722	4.7267	4.8489	4.3785	2.7627	2.5201	2.1538	2.5020	3.0521	1.0980		1.7704
H16	2.5896	3.4582	2.0881	2.2984	4.2282	4.4354	4.9133	4.7720	2.8115	3.1349	2.1513	3.0435	2.4691	1.0926	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.053	O1	C9	H10	109.027
O1	C9	C11	106.879	H2	O1	C9	108.579
O3	C14	C11	107.623	O3	C14	H15	110.578
O3	C14	H16	111.182	H4	O3	C14	108.583
C5	C9	H10	108.837	C5	C9	C11	112.325
H6	C5	H7	108.209	H6	C5	H8	108.616
H6	C5	C9	110.372	H7	C5	H8	107.629
H7	C5	C9	110.860	H8	C5	C9	111.052
C9	C11	H12	109.033	C9	C11	H13	109.141
C9	C11	C14	113.453	H10	C9	C11	108.641
C11	C14	H15	109.753	C11	C14	H16	109.868
H12	C11	H13	107.307	H12	C11	C14	108.626
H13	C11	C14	109.100	H15	C14	H16	107.839

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

using model chemistry: B3LYP/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	ESP
1	O	-0.355	-0.634
2	H	0.191	0.389
3	O	-0.341	-0.642
4	H	0.191	0.391
5	C	-0.292	-0.394
6	H	0.099	0.103
7	H	0.080	0.104
8	H	0.087	0.090
9	C	0.112	0.287
10	H	0.055	-0.008
11	C	-0.141	0.030
12	H	0.090	0.025
13	H	0.089	0.051
14	C	0.023	0.228
15	H	0.042	-0.026
16	H	0.069	0.005

	x	y	z	Total
	1.123	0.743	1.407	1.948
CHELPG
AIM
ESP	1.151	0.726	1.399	1.951

	x	y	z
x	10.180	-0.197	0.053
y	-0.197	8.332	0.122
z	0.053	0.122	7.621

<r²>	224.697
(<r²>)^1/2	14.990

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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