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	hartrees
Energy at 0K	-309.004740
Energy at 298.15K	-309.016402
HF Energy	-309.004740
Nuclear repulsion energy	255.316428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3692	25.20
2	A	3812	3680	18.22
3	A	3105	2998	37.26
4	A	3086	2980	37.01
5	A	3084	2977	25.31
6	A	3047	2942	24.17
7	A	3040	2935	16.37
8	A	3025	2921	20.12
9	A	2977	2874	81.86
10	A	2961	2858	30.02
11	A	1532	1479	3.08
12	A	1500	1448	4.41
13	A	1497	1445	5.63
14	A	1485	1433	1.45
15	A	1458	1408	9.89
16	A	1427	1378	14.11
17	A	1415	1366	11.83
18	A	1388	1340	8.87
19	A	1333	1287	15.05
20	A	1327	1281	1.14
21	A	1292	1247	28.22
22	A	1249	1206	62.34
23	A	1219	1177	5.29
24	A	1154	1114	9.25
25	A	1124	1085	56.60
26	A	1081	1044	4.55
27	A	1046	1010	102.03
28	A	1015	980	12.68
29	A	988	954	11.25
30	A	944	911	11.62
31	A	853	823	18.52
32	A	809	781	8.73
33	A	505	487	18.89
34	A	483	466	7.82
35	A	397	383	6.27
36	A	339	327	7.66
37	A	294	284	124.13
38	A	248	240	99.37
39	A	245	236	8.39
40	A	182	175	3.43
41	A	114	110	7.96
42	A	91	88	8.70

Atom	x (Å)	y (Å)	z (Å)
O1	1.163	1.336	-0.271
H2	1.993	1.732	0.022
O3	-2.693	-0.329	-0.196
H4	-3.451	0.214	0.047
C5	2.217	-0.871	-0.047
H6	2.262	-0.991	-1.130
H7	3.165	-0.443	0.292
H8	2.114	-1.857	0.412
C9	1.036	0.037	0.325
H10	1.006	0.142	1.418
C11	-0.302	-0.547	-0.134
H12	-0.421	-1.536	0.311
H13	-0.289	-0.659	-1.220
C14	-1.494	0.316	0.260
H15	-1.506	0.429	1.352
H16	-1.379	1.307	-0.189

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9649	4.2008	4.7599	2.4555	2.7125	2.7361	3.4006	1.4349	2.0746	2.3893	3.3312	2.6436	2.8954	3.2535	2.5441
H2	0.9649		5.1235	5.6520	2.6139	2.9692	2.4858	3.6127	1.9705	2.3351	3.2378	4.0734	3.5310	3.7707	3.9638	3.4053
O3	4.2008	5.1235		0.9641	4.9416	5.0853	5.8786	5.0801	3.7822	4.0627	2.4016	2.6221	2.6338	1.4360	2.0925	2.0978
H4	4.7599	5.6520	0.9641		5.7719	5.9566	6.6531	5.9494	4.4991	4.6638	3.2453	3.5096	3.5171	1.9720	2.3522	2.3546
C5	2.4555	2.6139	4.9416	5.7719		1.0906	1.0936	1.0923	1.5354	2.1540	2.5409	2.7437	2.7750	3.9079	4.1843	4.2064
H6	2.7125	2.9692	5.0853	5.9566	1.0906		1.7708	1.7742	2.1627	3.0587	2.7860	3.0938	2.5741	4.2128	4.7305	4.4072
H7	2.7361	2.4858	5.8786	6.6531	1.0936	1.7708		1.7657	2.1827	2.5045	3.4940	3.7483	3.7763	4.7199	4.8685	4.8928
H8	3.4006	3.6127	5.0801	5.9494	1.0923	1.7742	1.7657		2.1812	2.4979	2.8019	2.5570	3.1420	4.2143	4.3838	4.7511
C9	1.4349	1.9705	3.7822	4.4991	1.5354	2.1627	2.1827	2.1812		1.0988	1.5297	2.1437	2.1510	2.5455	2.7695	2.7764
H10	2.0746	2.3351	4.0627	4.6638	2.1540	3.0587	2.5045	2.4979	1.0988		2.1435	2.4653	3.0464	2.7600	2.5292	3.1028
C11	2.3893	3.2378	2.4016	3.2453	2.5409	2.7860	3.4940	2.8019	1.5297	2.1435		1.0916	1.0919	1.5235	2.1477	2.1445
H12	3.3312	4.0734	2.6221	3.5096	2.7437	3.0938	3.7483	2.5570	2.1437	2.4653	1.0916		1.7699	2.1410	2.4746	3.0415
H13	2.6436	3.5310	2.6338	3.5171	2.7750	2.5741	3.7763	3.1420	2.1510	3.0464	1.0919	1.7699		2.1438	3.0470	2.4732
C14	2.8954	3.7707	1.4360	1.9720	3.9079	4.2128	4.7199	4.2143	2.5455	2.7600	1.5235	2.1410	2.1438		1.0974	1.0940
H15	3.2535	3.9638	2.0925	2.3522	4.1843	4.7305	4.8685	4.3838	2.7695	2.5292	2.1477	2.4746	3.0470	1.0974		1.7782
H16	2.5441	3.4053	2.0978	2.3546	4.2064	4.4072	4.8928	4.7511	2.7764	3.1028	2.1445	3.0415	2.4732	1.0940	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.470	O1	C9	H10	109.213
O1	C9	C11	107.360	H2	O1	C9	108.807
O3	C14	C11	108.449	O3	C14	H15	110.665
O3	C14	H16	111.313	H4	O3	C14	108.907
C5	C9	H10	108.578	C5	C9	C11	111.984
H6	C5	H7	108.336	H6	C5	H8	108.732
H6	C5	C9	109.723	H7	C5	H8	107.750
H7	C5	C9	111.130	H8	C5	C9	111.084
C9	C11	H12	108.575	C9	C11	H13	109.122
C9	C11	C14	112.965	H10	C9	C11	108.154
C11	C14	H15	108.977	C11	C14	H16	108.925
H12	C11	H13	108.298	H12	C11	C14	108.791
H13	C11	C14	108.988	H15	C14	H16	108.469

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

using model chemistry: B3LYP/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	-0.384
2	H	0.259
3	O	-0.379
4	H	0.263
5	C	-0.375
6	H	0.127
7	H	0.113
8	H	0.113
9	C	-0.000
10	H	0.104
11	C	-0.142
12	H	0.109
13	H	0.112
14	C	-0.126
15	H	0.082
16	H	0.124

	x	y	z	Total
	1.265	0.755	1.488	2.095
CHELPG
AIM
ESP

	x	y	z
x	9.925	-0.146	0.065
y	-0.146	8.225	0.074
z	0.065	0.074	7.583

<r²>	225.256
(<r²>)^1/2	15.009

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

using model chemistry: B3LYP/TZVP

States and conformations

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