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	hartrees
Energy at 0K	-307.015713
Energy at 298.15K	-307.027377
Nuclear repulsion energy	243.701390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3526	3373	0.00
2	A_g	3077	2944	0.00
3	A_g	2999	2869	0.00
4	A_g	1584	1516	0.00
5	A_g	1546	1479	0.00
6	A_g	1469	1405	0.00
7	A_g	1387	1327	0.00
8	A_g	1280	1224	0.00
9	A_g	1074	1027	0.00
10	A_g	1062	1016	0.00
11	A_g	1011	967	0.00
12	A_g	364	348	0.00
13	A_g	315	301	0.00
14	A_u	3144	3007	57.14
15	A_u	3029	2898	115.56
16	A_u	1359	1300	5.50
17	A_u	1214	1161	0.83
18	A_u	976	934	2.26
19	A_u	783	749	1.50
20	A_u	306	293	287.57
21	A_u	107	102	20.08
22	A_u	77	74	2.23
23	B_g	3116	2981	0.00
24	B_g	3030	2899	0.00
25	B_g	1346	1287	0.00
26	B_g	1305	1249	0.00
27	B_g	1175	1124	0.00
28	B_g	848	812	0.00
29	B_g	302	288	0.00
30	B_g	156	149	0.00
31	B_u	3525	3373	0.45
32	B_u	3086	2953	41.42
33	B_u	2998	2869	91.37
34	B_u	1586	1517	5.69
35	B_u	1553	1486	8.08
36	B_u	1474	1410	7.83
37	B_u	1332	1275	69.67
38	B_u	1230	1177	52.27
39	B_u	1042	997	154.85
40	B_u	993	950	1.24
41	B_u	503	481	47.36
42	B_u	130	125	8.50

Atom	x (Å)	y (Å)	z (Å)
O1	1.547	2.626	0.000
O2	-1.547	-2.626	0.000
C3	1.547	1.173	0.000
C4	-1.547	-1.173	0.000
C5	0.082	0.761	0.000
C6	-0.082	-0.761	0.000
H7	2.490	2.932	0.000
H8	-2.490	-2.932	0.000
H9	-0.392	1.201	0.884
H10	-0.392	1.201	-0.884
H11	0.392	-1.201	0.884
H12	0.392	-1.201	-0.884
H13	-2.042	-0.755	-0.889
H14	-2.042	-0.755	0.889
H15	2.042	0.755	-0.889
H16	2.042	0.755	0.889

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0957	1.4526	4.9000	2.3719	3.7581	0.9908	6.8694	2.5638	2.5638	4.0935	4.0935	5.0109	5.0109	2.1294	2.1294
O2	6.0957		4.9000	1.4526	3.7581	2.3719	6.8694	0.9908	4.0935	4.0935	2.5638	2.5638	2.1294	2.1294	5.0109	5.0109
C3	1.4526	4.9000		3.8837	1.5222	2.5288	1.9954	5.7577	2.1312	2.1312	2.7840	2.7840	4.1708	4.1708	1.1002	1.1002
C4	4.9000	1.4526	3.8837		2.5288	1.5222	5.7577	1.9954	2.7840	2.7840	2.1312	2.1312	1.1002	1.1002	4.1708	4.1708
C5	2.3719	3.7581	1.5222	2.5288		1.5300	3.2422	4.5001	1.0950	1.0950	2.1731	2.1731	2.7572	2.7572	2.1524	2.1524
C6	3.7581	2.3719	2.5288	1.5222	1.5300		4.5001	3.2422	2.1731	2.1731	1.0950	1.0950	2.1524	2.1524	2.7572	2.7572
H7	0.9908	6.8694	1.9954	5.7577	3.2422	4.5001		7.6931	3.4760	3.4760	4.7181	4.7181	5.9099	5.9099	2.3936	2.3936
H8	6.8694	0.9908	5.7577	1.9954	4.5001	3.2422	7.6931		4.7181	4.7181	3.4760	3.4760	2.3936	2.3936	5.9099	5.9099
H9	2.5638	4.0935	2.1312	2.7840	1.0950	2.1731	3.4760	4.7181		1.7671	2.5257	3.0825	3.1133	2.5592	3.0441	2.4745
H10	2.5638	4.0935	2.1312	2.7840	1.0950	2.1731	3.4760	4.7181	1.7671		3.0825	2.5257	2.5592	3.1133	2.4745	3.0441
H11	4.0935	2.5638	2.7840	2.1312	2.1731	1.0950	4.7181	3.4760	2.5257	3.0825		1.7671	3.0441	2.4745	3.1133	2.5592
H12	4.0935	2.5638	2.7840	2.1312	2.1731	1.0950	4.7181	3.4760	3.0825	2.5257	1.7671		2.4745	3.0441	2.5592	3.1133
H13	5.0109	2.1294	4.1708	1.1002	2.7572	2.1524	5.9099	2.3936	3.1133	2.5592	3.0441	2.4745		1.7787	4.3549	4.7042
H14	5.0109	2.1294	4.1708	1.1002	2.7572	2.1524	5.9099	2.3936	2.5592	3.1133	2.4745	3.0441	1.7787		4.7042	4.3549
H15	2.1294	5.0109	1.1002	4.1708	2.1524	2.7572	2.3936	5.9099	3.0441	2.4745	3.1133	2.5592	4.3549	4.7042		1.7787
H16	2.1294	5.0109	1.1002	4.1708	2.1524	2.7572	2.3936	5.9099	2.4745	3.0441	2.5592	3.1133	4.7042	4.3549	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.730	O1	C3	H15	112.317
O1	C3	H16	112.317	O2	C4	C6	105.730
O2	C4	H13	112.317	O2	C4	H14	112.317
C3	O1	H7	108.011	C3	C5	C6	111.898
C3	C5	H9	107.928	C3	C5	H10	107.928
C4	O2	H8	108.011	C4	C6	C5	111.898
C4	C6	H11	107.928	C4	C6	H12	107.928
C5	C3	H15	109.270	C5	C3	H16	109.270
C5	C6	H11	110.667	C5	C6	H12	110.667
C6	C4	H13	109.270	C6	C4	H14	109.270
C6	C5	H9	110.667	C6	C5	H10	110.667
H9	C5	H10	107.591	H11	C6	H12	107.591
H13	C4	H14	107.875	H15	C3	H16	107.875

All results from a given calculation for C₄H₁₀O₂ (1,4-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	-0.566
2	O	-0.566
3	C	-0.158
4	C	-0.158
5	C	-0.437
6	C	-0.437
7	H	0.345
8	H	0.345
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222
13	H	0.186
14	H	0.186
15	H	0.186
16	H	0.186

	x	y	z
x	7.589	1.275	0.000
y	1.275	7.903	0.000
z	0.000	0.000	5.805

<r²>	284.394
(<r²>)^1/2	16.864

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

using model chemistry: B1B95/3-21G

States and conformations

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