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	hartrees
Energy at 0K	-307.025372
Energy at 298.15K	-307.037130
Nuclear repulsion energy	255.611869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3381	0.31
2	A	3528	3376	0.93
3	A	3161	3024	36.72
4	A	3153	3016	8.03
5	A	3134	2998	24.81
6	A	3101	2966	22.27
7	A	3095	2961	10.74
8	A	3062	2930	17.59
9	A	3006	2876	80.15
10	A	2997	2867	32.66
11	A	1590	1521	3.49
12	A	1557	1489	5.96
13	A	1552	1484	9.16
14	A	1532	1466	3.24
15	A	1476	1412	0.41
16	A	1449	1386	5.33
17	A	1437	1375	26.57
18	A	1393	1333	9.12
19	A	1363	1304	6.09
20	A	1347	1288	15.40
21	A	1311	1254	30.69
22	A	1271	1216	41.99
23	A	1223	1170	12.27
24	A	1163	1112	9.76
25	A	1133	1084	47.50
26	A	1098	1051	8.40
27	A	1040	995	67.37
28	A	1027	982	16.54
29	A	1007	964	11.69
30	A	957	916	14.84
31	A	862	824	12.84
32	A	829	793	8.45
33	A	488	467	21.53
34	A	458	439	1.92
35	A	380	364	14.15
36	A	339	324	5.05
37	A	317	303	153.14
38	A	282	269	113.36
39	A	247	236	0.07
40	A	194	186	8.65
41	A	131	125	5.04
42	A	96	92	9.48

Atom	x (Å)	y (Å)	z (Å)
O1	1.064	1.332	-0.275
H2	1.907	1.777	-0.006
O3	-2.649	-0.356	-0.199
H4	-3.414	0.265	-0.096
C5	2.224	-0.827	-0.087
H6	2.224	-0.884	-1.178
H7	3.169	-0.378	0.241
H8	2.163	-1.837	0.326
C9	1.033	0.017	0.362
H10	1.036	0.113	1.458
C11	-0.292	-0.587	-0.081
H12	-0.445	-1.558	0.399
H13	-0.274	-0.732	-1.165
C14	-1.454	0.334	0.259
H15	-1.471	0.516	1.345
H16	-1.284	1.289	-0.247

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9909	4.0794	4.6071	2.4577	2.6595	2.7606	3.4074	1.4615	2.1188	2.3576	3.3289	2.6151	2.7604	3.1168	2.3488
H2	0.9909		5.0348	5.5332	2.6238	2.9251	2.5092	3.6379	1.9994	2.3812	3.2297	4.1011	3.5203	3.6675	3.8506	3.2378
O3	4.0794	5.0348		0.9902	4.8978	4.9991	5.8349	5.0628	3.7436	4.0681	2.3721	2.5807	2.5921	1.4541	2.1290	2.1382
H4	4.6071	5.5332	0.9902		5.7434	5.8554	6.6231	5.9753	4.4779	4.7164	3.2369	3.5185	3.4641	1.9934	2.4320	2.3686
C5	2.4577	2.6238	4.8978	5.7434		1.0928	1.0956	1.0935	1.5269	2.1643	2.5274	2.8107	2.7222	3.8726	4.1848	4.1005
H6	2.6595	2.9251	4.9991	5.8554	1.0928		1.7783	1.7822	2.1452	3.0593	2.7608	3.1733	2.5025	4.1327	4.6888	4.2310
H7	2.7606	2.5092	5.8349	6.6231	1.0956	1.7783		1.7738	2.1752	2.5046	3.4817	3.8052	3.7351	4.6774	4.8528	4.7802
H8	3.4074	3.6379	5.0628	5.9753	1.0935	1.7822	1.7738		2.1711	2.5209	2.7845	2.6246	3.0632	4.2192	4.4480	4.6892
C9	1.4615	1.9994	3.7436	4.4779	1.5269	2.1452	2.1752	2.1711		1.1009	1.5219	2.1602	2.1443	2.5094	2.7365	2.7133
H10	2.1188	2.3812	4.0681	4.7164	2.1643	3.0593	2.5046	2.5209	1.1009		2.1502	2.4717	3.0513	2.7726	2.5420	3.1108
C11	2.3576	3.2297	2.3721	3.2369	2.5274	2.7608	3.4817	2.7845	1.5219	2.1502		1.0935	1.0935	1.5217	2.1549	2.1297
H12	3.3289	4.1011	2.5807	3.5185	2.8107	3.1733	3.8052	2.6246	2.1602	2.4717	1.0935		1.7770	2.1484	2.4999	3.0378
H13	2.6151	3.5203	2.5921	3.4641	2.7222	2.5025	3.7351	3.0632	2.1443	3.0513	1.0935	1.7770		2.1346	3.0482	2.4389
C14	2.7604	3.6675	1.4541	1.9934	3.8726	4.1327	4.6774	4.2192	2.5094	2.7726	1.5217	2.1484	2.1346		1.1013	1.0945
H15	3.1168	3.8506	2.1290	2.4320	4.1848	4.6888	4.8528	4.4480	2.7365	2.5420	2.1549	2.4999	3.0482	1.1013		1.7797
H16	2.3488	3.2378	2.1382	2.3686	4.1005	4.2310	4.7802	4.6892	2.7133	3.1108	2.1297	3.0378	2.4389	1.0945	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.637	O1	C9	H10	110.779
O1	C9	C11	104.403	H2	O1	C9	107.682
O3	C14	C11	105.686	O3	C14	H15	112.106
O3	C14	H16	113.310	H4	O3	C14	107.768
C5	C9	H10	109.834	C5	C9	C11	111.997
H6	C5	H7	108.701	H6	C5	H8	109.207
H6	C5	C9	108.814	H7	C5	H8	108.248
H7	C5	C9	111.017	H8	C5	C9	110.811
C9	C11	H12	110.299	C9	C11	H13	109.044
C9	C11	C14	111.076	H10	C9	C11	109.082
C11	C14	H15	109.429	C11	C14	H16	107.869
H12	C11	H13	108.688	H12	C11	C14	109.378
H13	C11	C14	108.299	H15	C14	H16	108.294

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

using model chemistry: B1B95/3-21G

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	-0.558
2	H	0.344
3	O	-0.570
4	H	0.343
5	C	-0.607
6	H	0.224
7	H	0.194
8	H	0.208
9	C	-0.031
10	H	0.193
11	C	-0.415
12	H	0.218
13	H	0.233
14	C	-0.166
15	H	0.174
16	H	0.217

	x	y	z	Total
	1.414	1.104	1.418	2.287
CHELPG
AIM
ESP

	x	y	z
x	8.429	-0.008	0.160
y	-0.008	6.766	0.024
z	0.160	0.024	5.965

<r²>	220.626
(<r²>)^1/2	14.853

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

using model chemistry: B1B95/3-21G

States and conformations

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