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	hartrees
Energy at 0K	-308.870280
Energy at 298.15K	-308.881970
Nuclear repulsion energy	255.110988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3598	10.23
2	A	3743	3585	7.74
3	A	3126	2995	37.10
4	A	3104	2974	38.82
5	A	3099	2969	31.55
6	A	3056	2927	33.06
7	A	3052	2923	20.22
8	A	3040	2912	22.50
9	A	2978	2853	101.77
10	A	2963	2839	29.65
11	A	1559	1494	3.60
12	A	1528	1464	3.19
13	A	1524	1460	4.33
14	A	1512	1449	1.19
15	A	1479	1417	13.50
16	A	1449	1389	16.91
17	A	1435	1375	7.98
18	A	1400	1342	9.07
19	A	1344	1287	28.52
20	A	1334	1278	2.54
21	A	1305	1251	33.59
22	A	1262	1209	63.23
23	A	1226	1174	5.97
24	A	1168	1119	16.94
25	A	1139	1091	50.92
26	A	1095	1049	7.75
27	A	1067	1022	93.07
28	A	1031	988	9.76
29	A	995	954	7.96
30	A	952	912	9.47
31	A	862	826	15.99
32	A	811	777	5.95
33	A	504	483	18.02
34	A	480	460	6.74
35	A	395	378	7.67
36	A	337	323	7.90
37	A	309	296	125.97
38	A	276	264	103.52
39	A	252	241	0.38
40	A	180	173	3.60
41	A	117	112	6.81
42	A	94	90	7.12

Atom	x (Å)	y (Å)	z (Å)
O1	1.166	1.327	-0.269
H2	2.008	1.703	0.027
O3	-2.678	-0.353	-0.167
H4	-3.431	0.236	-0.013
C5	2.209	-0.870	-0.045
H6	2.260	-0.996	-1.132
H7	3.159	-0.436	0.293
H8	2.114	-1.859	0.417
C9	1.033	0.032	0.331
H10	1.003	0.139	1.430
C11	-0.306	-0.535	-0.138
H12	-0.448	-1.531	0.300
H13	-0.285	-0.658	-1.228
C14	-1.497	0.337	0.239
H15	-1.499	0.514	1.329
H16	-1.411	1.314	-0.254

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9697	4.1957	4.7316	2.4423	2.7081	2.7199	3.3945	1.4330	2.0796	2.3762	3.3301	2.6386	2.8861	3.2119	2.5767
H2	0.9697		5.1213	5.6343	2.5823	2.9482	2.4437	3.5856	1.9587	2.3290	3.2234	4.0698	3.5231	3.7686	3.9257	3.4529
O3	4.1957	5.1213		0.9687	4.9156	5.0716	5.8556	5.0569	3.7636	4.0428	2.3793	2.5650	2.6351	1.4266	2.0928	2.0958
H4	4.7316	5.6343	0.9687		5.7477	5.9292	6.6315	5.9435	4.4817	4.6643	3.2216	3.4815	3.4893	1.9529	2.3686	2.3028
C5	2.4423	2.5823	4.9156	5.7477		1.0956	1.0979	1.0961	1.5294	2.1556	2.5386	2.7589	2.7684	3.9082	4.1895	4.2331
H6	2.7081	2.9482	5.0716	5.9292	1.0956		1.7758	1.7799	2.1684	3.0706	2.7894	3.1088	2.5686	4.2155	4.7394	4.4248
H7	2.7199	2.4437	5.8556	6.6315	1.0979	1.7758		1.7702	2.1777	2.5039	3.4928	3.7689	3.7715	4.7204	4.8655	4.9243
H8	3.3945	3.5856	5.0569	5.9435	1.0961	1.7799	1.7702		2.1807	2.5005	2.8139	2.5851	3.1472	4.2306	4.4178	4.7905
C9	1.4330	1.9587	3.7636	4.4817	1.5294	2.1684	2.1777	2.1807		1.1045	1.5271	2.1526	2.1547	2.5499	2.7636	2.8208
H10	2.0796	2.3290	4.0428	4.6643	2.1556	3.0706	2.5039	2.5005	1.1045		2.1506	2.4836	3.0592	2.7766	2.5323	3.1695
C11	2.3762	3.2234	2.3793	3.2216	2.5386	2.7894	3.4928	2.8139	1.5271	2.1506		1.0972	1.0971	1.5239	2.1622	2.1572
H12	3.3301	4.0698	2.5650	3.4815	2.7589	3.1088	3.7689	2.5851	2.1526	2.4836	1.0972		1.7669	2.1432	2.5186	3.0542
H13	2.6386	3.5231	2.6351	3.4893	2.7684	2.5686	3.7715	3.1472	2.1547	3.0592	1.0971	1.7669		2.1478	3.0635	2.4712
C14	2.8861	3.7686	1.4266	1.9529	3.9082	4.2155	4.7204	4.2306	2.5499	2.7766	1.5239	2.1432	2.1478		1.1038	1.0982
H15	3.2119	3.9257	2.0928	2.3686	4.1895	4.7394	4.8655	4.4178	2.7636	2.5323	2.1622	2.5186	3.0635	1.1038		1.7761
H16	2.5767	3.4529	2.0958	2.3028	4.2331	4.4248	4.9243	4.7905	2.8208	3.1695	2.1572	3.0542	2.4712	1.0982	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.017	O1	C9	H10	109.391
O1	C9	C11	106.739	H2	O1	C9	107.651
O3	C14	C11	107.451	O3	C14	H15	110.953
O3	C14	H16	111.556	H4	O3	C14	107.699
C5	C9	H10	108.775	C5	C9	C11	112.305
H6	C5	H7	108.113	H6	C5	H8	108.606
H6	C5	C9	110.299	H7	C5	H8	107.574
H7	C5	C9	110.896	H8	C5	C9	111.243
C9	C11	H12	109.126	C9	C11	H13	109.286
C9	C11	C14	113.390	H10	C9	C11	108.546
C11	C14	H15	109.710	C11	C14	H16	109.648
H12	C11	H13	107.266	H12	C11	C14	108.617
H13	C11	C14	108.975	H15	C14	H16	107.522

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.627
2	H	0.387
3	O	-0.624
4	H	0.390
5	C	-0.459
6	H	0.158
7	H	0.131
8	H	0.146
9	C	0.136
10	H	0.109
11	C	-0.261
12	H	0.143
13	H	0.151
14	C	-0.033
15	H	0.109
16	H	0.144

	x	y	z	Total
	1.141	0.858	1.388	1.991
CHELPG
AIM
ESP

	x	y	z
x	8.858	-0.057	0.097
y	-0.057	7.207	0.048
z	0.097	0.048	6.525

<r²>	224.693
(<r²>)^1/2	14.990

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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