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	hartrees
Energy at 0K	-308.851612
Energy at 298.15K	-308.863245
Nuclear repulsion energy	245.079843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3894	3731	0.00
2	A_g	3055	2927	0.00
3	A_g	3007	2882	0.00
4	A_g	1504	1442	0.00
5	A_g	1478	1416	0.00
6	A_g	1451	1391	0.00
7	A_g	1376	1318	0.00
8	A_g	1270	1217	0.00
9	A_g	1097	1051	0.00
10	A_g	1075	1030	0.00
11	A_g	1055	1011	0.00
12	A_g	361	346	0.00
13	A_g	341	327	0.00
14	A_u	3119	2989	76.64
15	A_u	3044	2917	68.27
16	A_u	1317	1262	1.52
17	A_u	1211	1160	1.73
18	A_u	938	898	1.03
19	A_u	748	717	0.79
20	A_u	287	275	218.85
21	A_u	88	84	16.15
22	A_u	80	76	4.49
23	B_g	3095	2966	0.00
24	B_g	3045	2918	0.00
25	B_g	1305	1251	0.00
26	B_g	1280	1227	0.00
27	B_g	1168	1120	0.00
28	B_g	810	776	0.00
29	B_g	285	273	0.00
30	B_g	149	143	0.00
31	B_u	3893	3731	69.23
32	B_u	3063	2935	67.55
33	B_u	3007	2881	106.06
34	B_u	1508	1445	7.61
35	B_u	1486	1424	3.52
36	B_u	1447	1387	11.26
37	B_u	1301	1246	93.98
38	B_u	1204	1153	17.23
39	B_u	1095	1049	220.52
40	B_u	1011	969	0.44
41	B_u	525	503	37.99
42	B_u	140	134	5.88

Atom	x (Å)	y (Å)	z (Å)
O1	1.496	2.653	0.000
O2	-1.496	-2.653	0.000
C3	1.496	1.232	0.000
C4	-1.496	-1.232	0.000
C5	0.057	0.760	0.000
C6	-0.057	-0.760	0.000
H7	2.404	2.963	0.000
H8	-2.404	-2.963	0.000
H9	-0.447	1.181	0.882
H10	-0.447	1.181	-0.882
H11	0.447	-1.181	0.882
H12	0.447	-1.181	-0.882
H13	-2.018	-0.843	-0.891
H14	-2.018	-0.843	0.891
H15	2.018	0.843	-0.891
H16	2.018	0.843	0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0910	1.4210	4.9031	2.3780	3.7492	0.9599	6.8368	2.5920	2.5920	4.0716	4.0716	5.0357	5.0357	2.0837	2.0837
O2	6.0910		4.9031	1.4210	3.7492	2.3780	6.8368	0.9599	4.0716	4.0716	2.5920	2.5920	2.0837	2.0837	5.0357	5.0357
C3	1.4210	4.9031		3.8753	1.5145	2.5252	1.9546	5.7273	2.1342	2.1342	2.7749	2.7749	4.1763	4.1763	1.1033	1.1033
C4	4.9031	1.4210	3.8753		2.5252	1.5145	5.7273	1.9546	2.7749	2.7749	2.1342	2.1342	1.1033	1.1033	4.1763	4.1763
C5	2.3780	3.7492	1.5145	2.5252		1.5240	3.2192	4.4622	1.0995	1.0995	2.1675	2.1675	2.7685	2.7685	2.1555	2.1555
C6	3.7492	2.3780	2.5252	1.5145	1.5240		4.4622	3.2192	2.1675	2.1675	1.0995	1.0995	2.1555	2.1555	2.7685	2.7685
H7	0.9599	6.8368	1.9546	5.7273	3.2192	4.4622		7.6307	3.4758	3.4758	4.6667	4.6667	5.9016	5.9016	2.3313	2.3313
H8	6.8368	0.9599	5.7273	1.9546	4.4622	3.2192	7.6307		4.6667	4.6667	3.4758	3.4758	2.3313	2.3313	5.9016	5.9016
H9	2.5920	4.0716	2.1342	2.7749	1.0995	2.1675	3.4758	4.6667		1.7635	2.5262	3.0809	3.1154	2.5620	3.0548	2.4880
H10	2.5920	4.0716	2.1342	2.7749	1.0995	2.1675	3.4758	4.6667	1.7635		3.0809	2.5262	2.5620	3.1154	2.4880	3.0548
H11	4.0716	2.5920	2.7749	2.1342	2.1675	1.0995	4.6667	3.4758	2.5262	3.0809		1.7635	3.0548	2.4880	3.1154	2.5620
H12	4.0716	2.5920	2.7749	2.1342	2.1675	1.0995	4.6667	3.4758	3.0809	2.5262	1.7635		2.4880	3.0548	2.5620	3.1154
H13	5.0357	2.0837	4.1763	1.1033	2.7685	2.1555	5.9016	2.3313	3.1154	2.5620	3.0548	2.4880		1.7815	4.3733	4.7223
H14	5.0357	2.0837	4.1763	1.1033	2.7685	2.1555	5.9016	2.3313	2.5620	3.1154	2.4880	3.0548	1.7815		4.7223	4.3733
H15	2.0837	5.0357	1.1033	4.1763	2.1555	2.7685	2.3313	5.9016	3.0548	2.4880	3.1154	2.5620	4.3733	4.7223		1.7815
H16	2.0837	5.0357	1.1033	4.1763	2.1555	2.7685	2.3313	5.9016	2.4880	3.0548	2.5620	3.1154	4.7223	4.3733	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.163	O1	C3	H15	110.641
O1	C3	H16	110.641	O2	C4	C6	108.163
O2	C4	H13	110.641	O2	C4	H14	110.641
C3	O1	H7	108.814	C3	C5	C6	112.416
C3	C5	H9	108.416	C3	C5	H10	108.416
C4	O2	H8	108.814	C4	C6	C5	112.416
C4	C6	H11	108.416	C4	C6	H12	108.416
C5	C3	H15	109.858	C5	C3	H16	109.858
C5	C6	H11	110.378	C5	C6	H12	110.378
C6	C4	H13	109.858	C6	C4	H14	109.858
C6	C5	H9	110.378	C6	C5	H10	110.378
H9	C5	H10	106.638	H11	C6	H12	106.638
H13	C4	H14	107.681	H15	C3	H16	107.681

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.536
2	O	-0.536
3	C	1.002
4	C	1.002
5	C	0.451
6	C	0.451
7	H	0.131
8	H	0.131
9	H	-0.243
10	H	-0.243
11	H	-0.243
12	H	-0.243
13	H	-0.281
14	H	-0.281
15	H	-0.281
16	H	-0.281

	x	y	z
x	9.587	1.193	0.000
y	1.193	10.294	0.000
z	0.000	0.000	7.903

<r²>	284.630
(<r²>)^1/2	16.871

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)