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	hartrees
Energy at 0K	-308.839286
Energy at 298.15K	-308.850794
Nuclear repulsion energy	241.667216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3686	3543	0.00
2	A_g	3048	2930	0.00
3	A_g	3006	2890	0.00
4	A_g	1531	1472	0.00
5	A_g	1520	1462	0.00
6	A_g	1456	1400	0.00
7	A_g	1399	1345	0.00
8	A_g	1253	1205	0.00
9	A_g	1088	1046	0.00
10	A_g	1048	1007	0.00
11	A_g	998	959	0.00
12	A_g	359	345	0.00
13	A_g	326	314	0.00
14	A_u	3125	3004	136.52
15	A_u	3051	2933	90.17
16	A_u	1329	1278	4.18
17	A_u	1205	1158	2.89
18	A_u	961	923	0.29
19	A_u	792	762	5.73
20	A_u	280	269	346.23
21	A_u	93	90	27.07
22	A_u	73	70	4.53
23	B_g	3096	2976	0.00
24	B_g	3052	2934	0.00
25	B_g	1322	1271	0.00
26	B_g	1288	1238	0.00
27	B_g	1172	1127	0.00
28	B_g	841	809	0.00
29	B_g	272	262	0.00
30	B_g	141	136	0.00
31	B_u	3686	3543	6.91
32	B_u	3056	2938	87.00
33	B_u	3006	2889	121.63
34	B_u	1541	1481	11.27
35	B_u	1521	1463	4.16
36	B_u	1457	1401	11.72
37	B_u	1327	1276	39.94
38	B_u	1215	1168	65.24
39	B_u	1040	1000	172.50
40	B_u	974	936	32.01
41	B_u	510	491	51.67
42	B_u	135	130	9.80

Atom	x (Å)	y (Å)	z (Å)
O1	1.284	2.810	0.000
O2	-1.284	-2.810	0.000
C3	1.416	1.350	0.000
C4	-1.416	-1.350	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.165	3.240	0.000
H8	-2.165	-3.240	0.000
H9	-0.530	1.155	0.883
H10	-0.530	1.155	-0.883
H11	0.530	-1.155	0.883
H12	0.530	-1.155	-0.883
H13	-1.965	-1.012	-0.894
H14	-1.965	-1.012	0.894
H15	1.965	1.012	-0.894
H16	1.965	1.012	0.894

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1795	1.4664	4.9593	2.4092	3.8053	0.9802	6.9639	2.6099	2.6099	4.1319	4.1319	5.0954	5.0954	2.1213	2.1213
O2	6.1795		4.9593	1.4664	3.8053	2.4092	6.9639	0.9802	4.1319	4.1319	2.6099	2.6099	2.1213	2.1213	5.0954	5.0954
C3	1.4664	4.9593		3.9121	1.5290	2.5506	2.0328	5.8210	2.1458	2.1458	2.7998	2.7998	4.2196	4.2196	1.1028	1.1028
C4	4.9593	1.4664	3.9121		2.5506	1.5290	5.8210	2.0328	2.7998	2.7998	2.1458	2.1458	1.1028	1.1028	4.2196	4.2196
C5	2.4092	3.8053	1.5290	2.5506		1.5436	3.2828	4.5583	1.0993	1.0993	2.1849	2.1849	2.8003	2.8003	2.1723	2.1723
C6	3.8053	2.4092	2.5506	1.5290	1.5436		4.5583	3.2828	2.1849	2.1849	1.0993	1.0993	2.1723	2.1723	2.8003	2.8003
H7	0.9802	6.9639	2.0328	5.8210	3.2828	4.5583		7.7928	3.5200	3.5200	4.7712	4.7712	5.9941	5.9941	2.4091	2.4091
H8	6.9639	0.9802	5.8210	2.0328	4.5583	3.2828	7.7928		4.7712	4.7712	3.5200	3.5200	2.4091	2.4091	5.9941	5.9941
H9	2.6099	4.1319	2.1458	2.7998	1.0993	2.1849	3.5200	4.7712		1.7669	2.5416	3.0955	3.1484	2.5986	3.0672	2.4995
H10	2.6099	4.1319	2.1458	2.7998	1.0993	2.1849	3.5200	4.7712	1.7669		3.0955	2.5416	2.5986	3.1484	2.4995	3.0672
H11	4.1319	2.6099	2.7998	2.1458	2.1849	1.0993	4.7712	3.5200	2.5416	3.0955		1.7669	3.0672	2.4995	3.1484	2.5986
H12	4.1319	2.6099	2.7998	2.1458	2.1849	1.0993	4.7712	3.5200	3.0955	2.5416	1.7669		2.4995	3.0672	2.5986	3.1484
H13	5.0954	2.1213	4.2196	1.1028	2.8003	2.1723	5.9941	2.4091	3.1484	2.5986	3.0672	2.4995		1.7883	4.4205	4.7685
H14	5.0954	2.1213	4.2196	1.1028	2.8003	2.1723	5.9941	2.4091	2.5986	3.1484	2.4995	3.0672	1.7883		4.7685	4.4205
H15	2.1213	5.0954	1.1028	4.2196	2.1723	2.8003	2.4091	5.9941	3.0672	2.4995	3.1484	2.5986	4.4205	4.7685		1.7883
H16	2.1213	5.0954	1.1028	4.2196	2.1723	2.8003	2.4091	5.9941	2.4995	3.0672	2.5986	3.1484	4.7685	4.4205	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.062	O1	C3	H15	110.512
O1	C3	H16	110.512	O2	C4	C6	107.062
O2	C4	H13	110.512	O2	C4	H14	110.512
C3	O1	H7	110.810	C3	C5	C6	112.216
C3	C5	H9	108.346	C3	C5	H10	108.346
C4	O2	H8	110.810	C4	C6	C5	112.216
C4	C6	H11	108.346	C4	C6	H12	108.346
C5	C3	H15	110.205	C5	C3	H16	110.205
C5	C6	H11	110.396	C5	C6	H12	110.396
C6	C4	H13	110.205	C6	C4	H14	110.205
C6	C5	H9	110.396	C6	C5	H10	110.396
H9	C5	H10	106.966	H11	C6	H12	106.966
H13	C4	H14	108.350	H15	C3	H16	108.350

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

using model chemistry: B3LYP/SDD

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	-0.488
2	O	-0.488
3	C	-0.270
4	C	-0.270
5	C	-0.317
6	C	-0.317
7	H	0.344
8	H	0.344
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174

	x	y	z
x	7.605	1.282	0.000
y	1.282	8.532	0.000
z	0.000	0.000	5.874

<r²>	291.260
(<r²>)^1/2	17.066

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

using model chemistry: B3LYP/SDD

States and conformations

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