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	hartrees
Energy at 0K	-308.506235
Energy at 298.15K	-308.517776
Nuclear repulsion energy	254.469093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3656	13.68
2	A	3661	3640	9.43
3	A	3060	3042	24.89
4	A	3041	3023	30.12
5	A	3026	3009	26.23
6	A	2974	2957	24.62
7	A	2962	2944	20.14
8	A	2947	2930	34.79
9	A	2869	2852	120.80
10	A	2858	2842	21.61
11	A	1453	1445	3.20
12	A	1426	1417	8.12
13	A	1414	1405	4.25
14	A	1408	1400	2.06
15	A	1399	1391	8.45
16	A	1371	1363	17.54
17	A	1338	1330	11.51
18	A	1314	1307	3.99
19	A	1272	1264	37.32
20	A	1263	1256	5.30
21	A	1244	1237	28.69
22	A	1207	1200	34.79
23	A	1162	1155	1.28
24	A	1110	1103	28.72
25	A	1097	1090	41.07
26	A	1065	1059	10.72
27	A	1038	1032	88.68
28	A	1012	1007	6.24
29	A	949	944	8.85
30	A	913	908	8.34
31	A	838	833	15.40
32	A	781	776	3.49
33	A	489	486	16.16
34	A	466	463	5.74
35	A	382	380	6.02
36	A	332	330	9.29
37	A	292	290	100.44
38	A	265	263	81.99
39	A	246	245	0.34
40	A	174	173	3.31
41	A	115	115	6.32
42	A	95	94	5.43

Atom	x (Å)	y (Å)	z (Å)
O1	1.148	1.331	-0.276
H2	2.004	1.701	0.016
O3	-2.676	-0.347	-0.189
H4	-3.425	0.254	-0.016
C5	2.215	-0.860	-0.050
H6	2.267	-0.978	-1.152
H7	3.174	-0.418	0.294
H8	2.129	-1.866	0.409
C9	1.034	0.033	0.332
H10	1.009	0.136	1.448
C11	-0.304	-0.543	-0.127
H12	-0.439	-1.555	0.311
H13	-0.290	-0.664	-1.232
C14	-1.498	0.323	0.259
H15	-1.504	0.472	1.369
H16	-1.380	1.330	-0.205

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9771	4.1771	4.7051	2.4480	2.7119	2.7371	3.4141	1.4376	2.1019	2.3754	3.3450	2.6381	2.8807	3.2365	2.5291
H2	0.9771		5.1128	5.6183	2.5714	2.9351	2.4375	3.5916	1.9552	2.3430	3.2224	4.0811	3.5229	3.7703	3.9554	3.4114
O3	4.1771	5.1128		0.9759	4.9204	5.0759	5.8709	5.0753	3.7661	4.0614	2.3807	2.5910	2.6234	1.4283	2.1153	2.1200
H4	4.7051	5.6183	0.9759		5.7495	5.9340	6.6407	5.9604	4.4782	4.6709	3.2226	3.5064	3.4856	1.9482	2.3783	2.3184
C5	2.4480	2.5714	4.9204	5.7495		1.1091	1.1107	1.1094	1.5296	2.1665	2.5408	2.7672	2.7767	3.9092	4.1983	4.2132
H6	2.7119	2.9351	5.0759	5.9340	1.1091		1.7964	1.8015	2.1784	3.0961	2.8026	3.1298	2.5777	4.2259	4.7629	4.4194
H7	2.7371	2.4375	5.8709	6.6407	1.1107	1.7964		1.7894	2.1875	2.5154	3.5062	3.7877	3.7932	4.7304	4.8823	4.9042
H8	3.4141	3.5916	5.0753	5.9604	1.1094	1.8015	1.7894		2.1939	2.5189	2.8217	2.5889	3.1609	4.2392	4.4264	4.7867
C9	1.4376	1.9552	3.7661	4.4782	1.5296	2.1784	2.1875	2.1939		1.1212	1.5277	2.1660	2.1641	2.5493	2.7770	2.7929
H10	2.1019	2.3430	4.0614	4.6709	2.1665	3.0961	2.5154	2.5189	1.1212		2.1601	2.4999	3.0835	2.7807	2.5367	3.1412
C11	2.3754	3.2224	2.3807	3.2226	2.5408	2.8026	3.5062	2.8217	1.5277	2.1601		1.1106	1.1116	1.5239	2.1698	2.1615
H12	3.3450	4.0811	2.5910	3.5064	2.7672	3.1298	3.7877	2.5889	2.1660	2.4999	1.1106		1.7875	2.1565	2.5229	3.0782
H13	2.6381	3.5229	2.6234	3.4856	2.7767	2.5777	3.7932	3.1609	2.1641	3.0835	1.1116	1.7875		2.1572	3.0870	2.4937
C14	2.8807	3.7703	1.4283	1.9482	3.9092	4.2259	4.7304	4.2392	2.5493	2.7807	1.5239	2.1565	2.1572		1.1205	1.1147
H15	3.2365	3.9554	2.1153	2.3783	4.1983	4.7629	4.8823	4.4264	2.7770	2.5367	2.1698	2.5229	3.0870	1.1205		1.7970
H16	2.5291	3.4114	2.1200	2.3184	4.2132	4.4194	4.9042	4.7867	2.7929	3.1412	2.1615	3.0782	2.4937	1.1147	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.144	O1	C9	H10	109.840
O1	C9	C11	106.423	H2	O1	C9	106.576
O3	C14	C11	107.453	O3	C14	H15	111.609
O3	C14	H16	112.372	H4	O3	C14	106.747
C5	C9	H10	108.657	C5	C9	C11	112.421
H6	C5	H7	108.055	H6	C5	H8	108.590
H6	C5	C9	110.278	H7	C5	H8	107.413
H7	C5	C9	110.902	H8	C5	C9	111.482
C9	C11	H12	109.349	C9	C11	H13	109.146
C9	C11	C14	113.316	H10	C9	C11	108.295
C11	C14	H15	109.325	C11	C14	H16	109.020
H12	C11	H13	107.098	H12	C11	C14	108.873
H13	C11	C14	108.871	H15	C14	H16	107.020

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.233
2	H	0.134
3	O	-0.245
4	H	0.136
5	C	-0.011
6	H	0.036
7	H	0.015
8	H	0.029
9	C	-0.019
10	H	-0.002
11	C	-0.004
12	H	0.021
13	H	0.027
14	C	0.090
15	H	0.003
16	H	0.023

	x	y	z	Total
	0.967	0.831	1.247	1.784
CHELPG
AIM
ESP

	x	y	z
x	9.853	-0.214	0.066
y	-0.214	7.924	0.128
z	0.066	0.128	7.196

<r²>	225.038
(<r²>)^1/2	15.001

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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