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	hartrees
Energy at 0K	-305.898451
Energy at 298.15K	-305.910258
HF Energy	-305.295041
Nuclear repulsion energy	253.352699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3354	0.53
2	A	3504	3344	1.34
3	A	3177	3032	32.23
4	A	3166	3022	14.94
5	A	3150	3007	24.37
6	A	3130	2987	18.91
7	A	3110	2968	10.26
8	A	3079	2939	15.69
9	A	3037	2898	95.42
10	A	3031	2893	5.28
11	A	1638	1563	3.15
12	A	1601	1528	4.46
13	A	1595	1522	6.47
14	A	1579	1507	2.15
15	A	1497	1429	1.70
16	A	1486	1419	3.67
17	A	1469	1402	19.70
18	A	1434	1369	8.93
19	A	1386	1323	6.37
20	A	1376	1313	7.11
21	A	1334	1274	28.93
22	A	1284	1225	52.97
23	A	1239	1182	9.55
24	A	1186	1132	5.67
25	A	1145	1093	38.63
26	A	1106	1056	5.54
27	A	1033	986	23.79
28	A	1030	983	33.31
29	A	1004	958	19.80
30	A	959	915	16.93
31	A	866	827	5.45
32	A	831	794	15.24
33	A	495	472	22.84
34	A	467	446	1.40
35	A	387	370	15.38
36	A	336	321	2.81
37	A	325	310	149.66
38	A	285	272	118.94
39	A	257	246	0.06
40	A	186	177	6.78
41	A	127	121	8.03
42	A	97	93	7.69

Atom	x (Å)	y (Å)	z (Å)
O1	1.093	1.346	-0.279
H2	1.933	1.783	0.018
O3	-2.681	-0.362	-0.195
H4	-3.447	0.258	-0.077
C5	2.243	-0.845	-0.082
H6	2.249	-0.902	-1.174
H7	3.186	-0.396	0.255
H8	2.172	-1.855	0.335
C9	1.042	0.012	0.361
H10	1.041	0.110	1.458
C11	-0.297	-0.581	-0.092
H12	-0.455	-1.556	0.381
H13	-0.277	-0.717	-1.178
C14	-1.469	0.344	0.259
H15	-1.487	0.526	1.345
H16	-1.320	1.301	-0.250

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9932	4.1429	4.6720	2.4821	2.6814	2.7746	3.4325	1.4805	2.1324	2.3827	3.3542	2.6337	2.8027	3.1558	2.4133
H2	0.9932		5.0934	5.5929	2.6484	2.9548	2.5245	3.6596	2.0129	2.3818	3.2522	4.1220	3.5447	3.7024	3.8780	3.3001
O3	4.1429	5.0934		0.9921	4.9491	5.0551	5.8843	5.1045	3.7834	4.1004	2.3960	2.5905	2.6211	1.4743	2.1417	2.1496
H4	4.6720	5.5929	0.9921		5.7956	5.9149	6.6728	6.0162	4.5171	4.7457	3.2591	3.5280	3.4937	2.0076	2.4361	2.3748
C5	2.4821	2.6484	4.9491	5.7956		1.0940	1.0971	1.0947	1.5399	2.1740	2.5541	2.8288	2.7512	3.9130	4.2223	4.1630
H6	2.6814	2.9548	5.0551	5.9149	1.0940		1.7820	1.7867	2.1557	3.0676	2.7852	3.1874	2.5327	4.1750	4.7265	4.2946
H7	2.7746	2.5245	5.8843	6.6728	1.0971	1.7820		1.7787	2.1844	2.5105	3.5052	3.8238	3.7612	4.7135	4.8860	4.8413
H8	3.4325	3.6596	5.1045	6.0162	1.0947	1.7867	1.7787		2.1812	2.5290	2.8107	2.6442	3.0951	4.2538	4.4801	4.7426
C9	1.4805	2.0129	3.7834	4.5171	1.5399	2.1557	2.1844	2.1812		1.1013	1.5332	2.1682	2.1540	2.5357	2.7621	2.7602
H10	2.1324	2.3818	4.1004	4.7457	2.1740	3.0676	2.5105	2.5290	1.1013		2.1612	2.4850	3.0609	2.7923	2.5649	3.1490
C11	2.3827	3.2522	2.3960	3.2591	2.5541	2.7852	3.5052	2.8107	1.5332	2.1612		1.0953	1.0947	1.5335	2.1688	2.1476
H12	3.3542	4.1220	2.5905	3.5280	2.8288	3.1874	3.8238	2.6442	2.1682	2.4850	1.0953		1.7793	2.1572	2.5159	3.0510
H13	2.6337	3.5447	2.6211	3.4937	2.7512	2.5327	3.7612	3.0951	2.1540	3.0609	1.0947	1.7793		2.1471	3.0611	2.4532
C14	2.8027	3.7024	1.4743	2.0076	3.9130	4.1750	4.7135	4.2538	2.5357	2.7923	1.5335	2.1572	2.1471		1.1010	1.0941
H15	3.1558	3.8780	2.1417	2.4361	4.2223	4.7265	4.8860	4.4801	2.7621	2.5649	2.1688	2.5159	3.0611	1.1010		1.7809
H16	2.4133	3.3001	2.1496	2.3748	4.1630	4.2946	4.8413	4.7426	2.7602	3.1490	2.1476	3.0510	2.4532	1.0941	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.512	O1	C9	H10	110.510
O1	C9	C11	104.475	H2	O1	C9	107.275
O3	C14	C11	105.596	O3	C14	H15	111.713
O3	C14	H16	112.801	H4	O3	C14	107.351
C5	C9	H10	109.677	C5	C9	C11	112.428
H6	C5	H7	108.837	H6	C5	H8	109.435
H6	C5	C9	108.678	H7	C5	H8	108.491
H7	C5	C9	110.740	H8	C5	C9	110.631
C9	C11	H12	110.038	C9	C11	H13	108.960
C9	C11	C14	111.550	H10	C9	C11	109.138
C11	C14	H15	109.728	C11	C14	H16	108.471
H12	C11	H13	108.679	H12	C11	C14	109.148
H13	C11	C14	108.406	H15	C14	H16	108.441

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

using model chemistry: MP2/3-21G

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	ESP
1	O	-0.565	-0.639
2	H	0.340	0.396
3	O	-0.574	-0.657
4	H	0.339	0.396
5	C	-0.547	-0.450
6	H	0.201	0.128
7	H	0.171	0.111
8	H	0.185	0.107
9	C	0.019	0.380
10	H	0.167	-0.013
11	C	-0.380	-0.227
12	H	0.195	0.076
13	H	0.210	0.104
14	C	-0.105	0.338
15	H	0.151	-0.040
16	H	0.193	-0.010

	x	y	z	Total
	1.401	1.116	1.518	2.348
CHELPG
AIM
ESP	1.410	1.114	1.517	2.351

	x	y	z
x	8.110	0.052	0.173
y	0.052	6.625	0.004
z	0.173	0.004	5.857

<r²>	225.449
(<r²>)^1/2	15.015

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

using model chemistry: MP2/3-21G

States and conformations

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