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	hartrees
Energy at 0K	-308.883122
Energy at 298.15K	-308.894691
Nuclear repulsion energy	245.424211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3863	3715	0.00
2	A_g	3027	2911	0.00
3	A_g	2973	2859	0.00
4	A_g	1519	1461	0.00
5	A_g	1488	1431	0.00
6	A_g	1452	1397	0.00
7	A_g	1380	1327	0.00
8	A_g	1263	1215	0.00
9	A_g	1091	1049	0.00
10	A_g	1068	1027	0.00
11	A_g	1039	999	0.00
12	A_g	357	343	0.00
13	A_g	338	325	0.00
14	A_u	3085	2967	76.37
15	A_u	3000	2885	81.34
16	A_u	1320	1269	1.49
17	A_u	1217	1170	2.56
18	A_u	947	911	1.61
19	A_u	754	725	1.16
20	A_u	265	255	219.35
21	A_u	97	93	15.88
22	A_u	77	74	1.55
23	B_g	3061	2943	0.00
24	B_g	3001	2886	0.00
25	B_g	1317	1266	0.00
26	B_g	1282	1233	0.00
27	B_g	1173	1128	0.00
28	B_g	812	781	0.00
29	B_g	262	252	0.00
30	B_g	151	146	0.00
31	B_u	3863	3715	58.41
32	B_u	3037	2920	66.70
33	B_u	2973	2858	107.59
34	B_u	1524	1465	5.82
35	B_u	1497	1439	3.47
36	B_u	1453	1397	10.10
37	B_u	1306	1255	75.98
38	B_u	1207	1161	35.93
39	B_u	1081	1039	219.09
40	B_u	998	960	0.99
41	B_u	521	501	37.89
42	B_u	135	130	5.53

Atom	x (Å)	y (Å)	z (Å)
O1	1.291	2.757	0.000
O2	-1.291	-2.757	0.000
C3	1.398	1.342	0.000
C4	-1.398	-1.342	0.000
C5	0.000	0.761	0.000
C6	0.000	-0.761	0.000
H7	2.176	3.129	0.000
H8	-2.176	-3.129	0.000
H9	-0.532	1.142	0.877
H10	-0.532	1.142	-0.877
H11	0.532	-1.142	0.877
H12	0.532	-1.142	-0.877
H13	-1.945	-0.990	-0.885
H14	-1.945	-0.990	0.885
H15	1.945	0.990	-0.885
H16	1.945	0.990	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0884	1.4186	4.9021	2.3769	3.7475	0.9593	6.8308	2.5892	2.5892	4.0672	4.0672	5.0295	5.0295	2.0813	2.0813
O2	6.0884		4.9021	1.4186	3.7475	2.3769	6.8308	0.9593	4.0672	4.0672	2.5892	2.5892	2.0813	2.0813	5.0295	5.0295
C3	1.4186	4.9021		3.8753	1.5135	2.5254	1.9487	5.7233	2.1294	2.1294	2.7724	2.7724	4.1707	4.1707	1.0987	1.0987
C4	4.9021	1.4186	3.8753		2.5254	1.5135	5.7233	1.9487	2.7724	2.7724	2.1294	2.1294	1.0987	1.0987	4.1707	4.1707
C5	2.3769	3.7475	1.5135	2.5254		1.5225	3.2153	4.4571	1.0942	1.0942	2.1618	2.1618	2.7629	2.7629	2.1491	2.1491
C6	3.7475	2.3769	2.5254	1.5135	1.5225		4.4571	3.2153	2.1618	2.1618	1.0942	1.0942	2.1491	2.1491	2.7629	2.7629
H7	0.9593	6.8308	1.9487	5.7233	3.2153	4.4571		7.6217	3.4715	3.4715	4.6589	4.6589	5.8930	5.8930	2.3261	2.3261
H8	6.8308	0.9593	5.7233	1.9487	4.4571	3.2153	7.6217		4.6589	4.6589	3.4715	3.4715	2.3261	2.3261	5.8930	5.8930
H9	2.5892	4.0672	2.1294	2.7724	1.0942	2.1618	3.4715	4.6589		1.7540	2.5193	3.0698	3.1056	2.5572	3.0440	2.4820
H10	2.5892	4.0672	2.1294	2.7724	1.0942	2.1618	3.4715	4.6589	1.7540		3.0698	2.5193	2.5572	3.1056	2.4820	3.0440
H11	4.0672	2.5892	2.7724	2.1294	2.1618	1.0942	4.6589	3.4715	2.5193	3.0698		1.7540	3.0440	2.4820	3.1056	2.5572
H12	4.0672	2.5892	2.7724	2.1294	2.1618	1.0942	4.6589	3.4715	3.0698	2.5193	1.7540		2.4820	3.0440	2.5572	3.1056
H13	5.0295	2.0813	4.1707	1.0987	2.7629	2.1491	5.8930	2.3261	3.1056	2.5572	3.0440	2.4820		1.7705	4.3648	4.7102
H14	5.0295	2.0813	4.1707	1.0987	2.7629	2.1491	5.8930	2.3261	2.5572	3.1056	2.4820	3.0440	1.7705		4.7102	4.3648
H15	2.0813	5.0295	1.0987	4.1707	2.1491	2.7629	2.3261	5.8930	3.0440	2.4820	3.1056	2.5572	4.3648	4.7102		1.7705
H16	2.0813	5.0295	1.0987	4.1707	2.1491	2.7629	2.3261	5.8930	2.4820	3.0440	2.5572	3.1056	4.7102	4.3648	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.271	O1	C3	H15	110.904
O1	C3	H16	110.904	O2	C4	C6	108.271
O2	C4	H13	110.904	O2	C4	H14	110.904
C3	O1	H7	108.522	C3	C5	C6	112.567
C3	C5	H9	108.420	C3	C5	H10	108.420
C4	O2	H8	108.522	C4	C6	C5	112.567
C4	C6	H11	108.420	C4	C6	H12	108.420
C5	C3	H15	109.696	C5	C3	H16	109.696
C5	C6	H11	110.339	C5	C6	H12	110.339
C6	C4	H13	109.696	C6	C4	H14	109.696
C6	C5	H9	110.339	C6	C5	H10	110.339
H9	C5	H10	106.545	H11	C6	H12	106.545
H13	C4	H14	107.364	H15	C3	H16	107.364

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

using model chemistry: B3PW91/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	-0.328
2	O	-0.328
3	C	0.036
4	C	0.036
5	C	-0.166
6	C	-0.166
7	H	0.189
8	H	0.189
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.048
14	H	0.048
15	H	0.048
16	H	0.048

<r²>	283.758
(<r²>)^1/2	16.845

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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