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	hartrees
Energy at 0K	-308.905517
Energy at 298.15K	-308.917343
HF Energy	-308.905517
Nuclear repulsion energy	256.445881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3739	30.46
2	A	3903	3727	22.35
3	A	3139	2997	32.60
4	A	3121	2980	32.76
5	A	3119	2978	25.42
6	A	3072	2934	28.10
7	A	3066	2928	14.59
8	A	3047	2910	19.29
9	A	3003	2868	81.72
10	A	2990	2855	32.93
11	A	1547	1477	3.10
12	A	1511	1443	5.10
13	A	1501	1434	5.30
14	A	1496	1429	2.27
15	A	1472	1406	14.25
16	A	1442	1377	11.33
17	A	1427	1363	18.71
18	A	1402	1339	7.50
19	A	1339	1279	15.37
20	A	1334	1274	8.07
21	A	1305	1246	32.23
22	A	1262	1206	59.90
23	A	1235	1179	3.92
24	A	1175	1122	25.34
25	A	1150	1098	50.06
26	A	1105	1055	16.30
27	A	1082	1033	94.48
28	A	1042	995	7.61
29	A	1005	960	8.58
30	A	963	920	9.55
31	A	873	834	16.79
32	A	827	790	6.21
33	A	516	493	19.42
34	A	494	472	7.63
35	A	407	389	6.49
36	A	346	331	5.63
37	A	301	287	124.61
38	A	263	251	7.94
39	A	249	238	105.17
40	A	186	178	3.71
41	A	130	124	16.30
42	A	102	97	3.43

Atom	x (Å)	y (Å)	z (Å)
O1	1.180	1.323	-0.262
H2	2.016	1.692	0.030
O3	-2.676	-0.346	-0.157
H4	-3.423	0.235	-0.004
C5	2.194	-0.874	-0.040
H6	2.251	-0.995	-1.124
H7	3.141	-0.453	0.309
H8	2.079	-1.858	0.418
C9	1.027	0.030	0.325
H10	0.992	0.139	1.419
C11	-0.305	-0.530	-0.148
H12	-0.450	-1.521	0.291
H13	-0.280	-0.652	-1.234
C14	-1.490	0.337	0.231
H15	-1.487	0.513	1.316
H16	-1.413	1.307	-0.268

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9591	4.2032	4.7369	2.4305	2.6952	2.7066	3.3757	1.4290	2.0647	2.3779	3.3243	2.6408	2.8886	3.2030	2.5927
H2	0.9591		5.1188	5.6307	2.5731	2.9333	2.4376	3.5718	1.9565	2.3211	3.2181	4.0582	3.5152	3.7637	3.9132	3.4630
O3	4.2032	5.1188		0.9580	4.9004	5.0629	5.8366	5.0235	3.7531	4.0217	2.3782	2.5566	2.6451	1.4229	2.0789	2.0833
H4	4.7369	5.6307	0.9580		5.7256	5.9126	6.6070	5.9021	4.4665	4.6394	3.2133	3.4648	3.4897	1.9499	2.3594	2.2935
C5	2.4305	2.5731	4.9004	5.7256		1.0916	1.0933	1.0916	1.5210	2.1450	2.5253	2.7422	2.7558	3.8877	4.1612	4.2213
H6	2.6952	2.9333	5.0629	5.9126	1.0916		1.7712	1.7750	2.1559	3.0554	2.7753	3.0939	2.5563	4.1959	4.7116	4.4107
H7	2.7066	2.4376	5.8366	6.6070	1.0933	1.7712		1.7647	2.1685	2.4901	3.4770	3.7464	3.7574	4.6983	4.8337	4.9157
H8	3.3757	3.5718	5.0235	5.9021	1.0916	1.7750	1.7647		2.1638	2.4850	2.7877	2.5552	3.1226	4.1949	4.3762	4.7629
C9	1.4290	1.9565	3.7531	4.4665	1.5210	2.1559	2.1685	2.1638		1.0996	1.5204	2.1415	2.1451	2.5372	2.7449	2.8168
H10	2.0647	2.3211	4.0217	4.6394	2.1450	3.0554	2.4901	2.4850	1.0996		2.1413	2.4714	3.0461	2.7585	2.5092	3.1609
C11	2.3779	3.2181	2.3782	3.2133	2.5253	2.7753	3.4770	2.7877	1.5204	2.1413		1.0929	1.0931	1.5166	2.1513	2.1485
H12	3.3243	4.0582	2.5566	3.4648	2.7422	3.0939	3.7464	2.5552	2.1415	2.4714	1.0929		1.7633	2.1300	2.5027	3.0387
H13	2.6408	3.5152	2.6451	3.4897	2.7558	2.5563	3.7574	3.1226	2.1451	3.0461	1.0931	1.7633		2.1422	3.0522	2.4600
C14	2.8886	3.7637	1.4229	1.9499	3.8877	4.1959	4.6983	4.1949	2.5372	2.7585	1.5166	2.1300	2.1422		1.0988	1.0933
H15	3.2030	3.9132	2.0789	2.3594	4.1612	4.7116	4.8337	4.3762	2.7449	2.5092	2.1513	2.5027	3.0522	1.0988		1.7732
H16	2.5927	3.4630	2.0833	2.2935	4.2213	4.4107	4.9157	4.7629	2.8168	3.1609	2.1485	3.0387	2.4600	1.0933	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.916	O1	C9	H10	108.783
O1	C9	C11	107.420	H2	O1	C9	108.416
O3	C14	C11	107.962	O3	C14	H15	110.394
O3	C14	H16	111.097	H4	O3	C14	108.375
C5	C9	H10	108.810	C5	C9	C11	112.261
H6	C5	H7	108.317	H6	C5	H8	108.787
H6	C5	C9	110.130	H7	C5	H8	107.738
H7	C5	C9	111.029	H8	C5	C9	110.755
C9	C11	H12	108.970	C9	C11	H13	109.236
C9	C11	C14	113.324	H10	C9	C11	108.568
C11	C14	H15	109.650	C11	C14	H16	109.753
H12	C11	H13	107.537	H12	C11	C14	108.336
H13	C11	C14	109.274	H15	C14	H16	107.980

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

using model chemistry: wB97X-D/TZVP

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	-0.376
2	H	0.267
3	O	-0.375
4	H	0.270
5	C	-0.396
6	H	0.134
7	H	0.119
8	H	0.120
9	C	-0.019
10	H	0.108
11	C	-0.168
12	H	0.118
13	H	0.123
14	C	-0.136
15	H	0.082
16	H	0.128

	x	y	z	Total
	1.272	0.789	1.494	2.115
CHELPG
AIM
ESP

	x	y	z
x	9.590	-0.124	0.057
y	-0.124	8.054	0.070
z	0.057	0.070	7.507

<r²>	222.964
(<r²>)^1/2	14.932

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

using model chemistry: wB97X-D/TZVP

States and conformations

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