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	hartrees
Energy at 0K	-307.132059
Energy at 298.15K	-307.144119
Nuclear repulsion energy	257.367352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4174	3800	60.67
2	A	4164	3791	49.47
3	A	3230	2941	83.15
4	A	3217	2929	29.03
5	A	3208	2920	50.17
6	A	3193	2907	12.93
7	A	3173	2888	23.15
8	A	3152	2870	28.66
9	A	3130	2849	87.36
10	A	3111	2832	27.59
11	A	1654	1506	2.80
12	A	1618	1473	5.03
13	A	1610	1465	4.67
14	A	1607	1463	1.67
15	A	1591	1448	16.34
16	A	1555	1416	12.51
17	A	1537	1400	12.30
18	A	1506	1371	6.06
19	A	1441	1312	24.22
20	A	1433	1305	2.34
21	A	1396	1271	40.92
22	A	1344	1223	92.08
23	A	1319	1201	13.24
24	A	1258	1145	31.17
25	A	1227	1117	39.64
26	A	1173	1068	59.07
27	A	1152	1049	63.91
28	A	1094	996	15.33
29	A	1063	968	5.81
30	A	1019	928	7.18
31	A	919	836	17.85
32	A	861	784	5.54
33	A	539	490	18.62
34	A	517	471	7.73
35	A	424	386	6.39
36	A	360	328	3.81
37	A	300	273	132.71
38	A	273	248	103.99
39	A	263	240	2.53
40	A	195	177	3.35
41	A	125	114	5.54
42	A	97	88	10.35

Atom	x (Å)	y (Å)	z (Å)
O1	1.182	1.312	-0.263
H2	1.996	1.696	0.007
O3	-2.662	-0.341	-0.162
H4	-3.416	0.201	-0.017
C5	2.189	-0.874	-0.035
H6	2.246	-1.014	-1.108
H7	3.129	-0.449	0.302
H8	2.077	-1.843	0.436
C9	1.025	0.038	0.322
H10	0.990	0.150	1.405
C11	-0.306	-0.522	-0.152
H12	-0.439	-1.513	0.268
H13	-0.286	-0.627	-1.231
C14	-1.496	0.332	0.241
H15	-1.503	0.484	1.319
H16	-1.430	1.304	-0.232

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9398	4.1861	4.7369	2.4166	2.6932	2.6843	3.3529	1.4100	2.0420	2.3640	3.3000	2.6179	2.8960	3.2249	2.6127
H2	0.9398		5.0873	5.6148	2.5778	2.9415	2.4436	3.5666	1.9472	2.3151	3.2007	4.0373	3.4845	3.7564	3.9289	3.4570
O3	4.1861	5.0873		0.9392	4.8817	5.0437	5.8107	5.0073	3.7384	4.0046	2.3637	2.5498	2.6211	1.4058	2.0535	2.0560
H4	4.7369	5.6148	0.9392		5.7064	5.8924	6.5843	5.8779	4.4566	4.6297	3.1958	3.4463	3.4575	1.9417	2.3497	2.2815
C5	2.4166	2.5778	4.8817	5.7064		1.0835	1.0855	1.0837	1.5210	2.1349	2.5215	2.7213	2.7595	3.8863	4.1599	4.2277
H6	2.6932	2.9415	5.0437	5.8924	1.0835		1.7569	1.7606	2.1549	3.0408	2.7689	3.0581	2.5644	4.1989	4.7104	4.4330
H7	2.6843	2.4436	5.8107	6.5843	1.0855	1.7569		1.7522	2.1594	2.4797	3.4649	3.7235	3.7474	4.6902	4.8330	4.9130
H8	3.3529	3.5666	5.0073	5.8779	1.0837	1.7606	1.7522		2.1587	2.4682	2.7869	2.5430	3.1368	4.1869	4.3600	4.7588
C9	1.4100	1.9472	3.7384	4.4566	1.5210	2.1549	2.1594	2.1587		1.0892	1.5196	2.1340	2.1388	2.5390	2.7538	2.8169
H10	2.0420	2.3151	4.0046	4.6297	2.1349	3.0408	2.4797	2.4682	1.0892		2.1338	2.4698	3.0299	2.7506	2.5169	3.1414
C11	2.3640	3.2007	2.3637	3.1958	2.5215	2.7689	3.4649	2.7869	1.5196	2.1338		1.0845	1.0845	1.5164	2.1466	2.1455
H12	3.3000	4.0373	2.5498	3.4463	2.7213	3.0581	3.7235	2.5430	2.1340	2.4698	1.0845		1.7476	2.1259	2.4946	3.0272
H13	2.6179	3.4845	2.6211	3.4575	2.7595	2.5644	3.7474	3.1368	2.1388	3.0299	1.0845	1.7476		2.1331	3.0358	2.4566
C14	2.8960	3.7564	1.4058	1.9417	3.8863	4.1989	4.6902	4.1869	2.5390	2.7506	1.5164	2.1259	2.1331		1.0881	1.0830
H15	3.2249	3.9289	2.0535	2.3497	4.1599	4.7104	4.8330	4.3600	2.7538	2.5169	2.1466	2.4946	3.0358	1.0881		1.7556
H16	2.6127	3.4570	2.0560	2.2815	4.2277	4.4330	4.9130	4.7588	2.8169	3.1414	2.1455	3.0272	2.4566	1.0830	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.017	O1	C9	H10	108.913
O1	C9	C11	107.534	H2	O1	C9	110.315
O3	C14	C11	107.915	O3	C14	H15	110.209
O3	C14	H16	110.735	H4	O3	C14	110.204
C5	C9	H10	108.624	C5	C9	C11	112.050
H6	C5	H7	108.196	H6	C5	H8	108.659
H6	C5	C9	110.529	H7	C5	H8	107.756
H7	C5	C9	110.776	H8	C5	C9	110.827
C9	C11	H12	108.917	C9	C11	H13	109.300
C9	C11	C14	113.504	H10	C9	C11	108.633
C11	C14	H15	109.923	C11	C14	H16	110.139
H12	C11	H13	107.360	H12	C11	C14	108.505
H13	C11	C14	109.073	H15	C14	H16	107.926

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.654
2	H	0.108
3	O	-0.577
4	H	0.110
5	C	-1.062
6	H	0.270
7	H	0.270
8	H	0.278
9	C	0.526
10	H	0.291
11	C	-0.436
12	H	0.278
13	H	0.310
14	C	-0.234
15	H	0.229
16	H	0.292

	x	y	z	Total
	1.223	0.752	1.550	2.113
CHELPG
AIM
ESP

	x	y	z
x	9.591	-0.111	0.025
y	-0.111	8.093	0.083
z	0.025	0.083	7.482

<r²>	222.812
(<r²>)^1/2	14.927

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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