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	hartrees
Energy at 0K	-308.808162
Energy at 298.15K	-308.819801
Nuclear repulsion energy	245.499868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3902	3713	0.00
2	A_g	3064	2916	0.00
3	A_g	2997	2851	0.00
4	A_g	1546	1471	0.00
5	A_g	1511	1437	0.00
6	A_g	1480	1408	0.00
7	A_g	1398	1330	0.00
8	A_g	1278	1216	0.00
9	A_g	1125	1070	0.00
10	A_g	1083	1030	0.00
11	A_g	1053	1002	0.00
12	A_g	362	345	0.00
13	A_g	341	325	0.00
14	A_u	3129	2977	73.11
15	A_u	3029	2882	113.71
16	A_u	1335	1270	2.40
17	A_u	1232	1172	3.39
18	A_u	956	909	2.67
19	A_u	764	727	0.76
20	A_u	280	266	252.35
21	A_u	99	94	18.31
22	A_u	81	77	1.75
23	B_g	3106	2955	0.00
24	B_g	3030	2883	0.00
25	B_g	1327	1263	0.00
26	B_g	1299	1236	0.00
27	B_g	1191	1133	0.00
28	B_g	822	782	0.00
29	B_g	276	263	0.00
30	B_g	157	150	0.00
31	B_u	3902	3713	42.74
32	B_u	3072	2923	60.24
33	B_u	2997	2851	115.11
34	B_u	1549	1474	7.66
35	B_u	1518	1445	3.85
36	B_u	1477	1406	16.20
37	B_u	1318	1255	98.99
38	B_u	1218	1159	35.60
39	B_u	1115	1061	206.43
40	B_u	1015	966	5.03
41	B_u	526	501	39.07
42	B_u	138	131	6.15

Atom	x (Å)	y (Å)	z (Å)
O1	1.283	2.755	0.000
O2	-1.283	-2.755	0.000
C3	1.399	1.347	0.000
C4	-1.399	-1.347	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.169	3.127	0.000
H8	-2.169	-3.127	0.000
H9	-0.532	1.145	0.878
H10	-0.532	1.145	-0.878
H11	0.532	-1.145	0.878
H12	0.532	-1.145	-0.878
H13	-1.947	-0.989	-0.885
H14	-1.947	-0.989	0.885
H15	1.947	0.989	-0.885
H16	1.947	0.989	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0783	1.4131	4.9005	2.3704	3.7437	0.9606	6.8201	2.5803	2.5803	4.0676	4.0676	5.0231	5.0231	2.0846	2.0846
O2	6.0783		4.9005	1.4131	3.7437	2.3704	6.8201	0.9606	4.0676	4.0676	2.5803	2.5803	2.0846	2.0846	5.0231	5.0231
C3	1.4131	4.9005		3.8830	1.5159	2.5302	1.9399	5.7218	2.1304	2.1304	2.7804	2.7804	4.1749	4.1749	1.1013	1.1013
C4	4.9005	1.4131	3.8830		2.5302	1.5159	5.7218	1.9399	2.7804	2.7804	2.1304	2.1304	1.1013	1.1013	4.1749	4.1749
C5	2.3704	3.7437	1.5159	2.5302		1.5238	3.2089	4.4528	1.0959	1.0959	2.1657	2.1657	2.7638	2.7638	2.1508	2.1508
C6	3.7437	2.3704	2.5302	1.5159	1.5238		4.4528	3.2089	2.1657	2.1657	1.0959	1.0959	2.1508	2.1508	2.7638	2.7638
H7	0.9606	6.8201	1.9399	5.7218	3.2089	4.4528		7.6110	3.4631	3.4631	4.6584	4.6584	5.8874	5.8874	2.3252	2.3252
H8	6.8201	0.9606	5.7218	1.9399	4.4528	3.2089	7.6110		4.6584	4.6584	3.4631	3.4631	2.3252	2.3252	5.8874	5.8874
H9	2.5803	4.0676	2.1304	2.7804	1.0959	2.1657	3.4631	4.6584		1.7566	2.5249	3.0758	3.1088	2.5602	3.0463	2.4838
H10	2.5803	4.0676	2.1304	2.7804	1.0959	2.1657	3.4631	4.6584	1.7566		3.0758	2.5249	2.5602	3.1088	2.4838	3.0463
H11	4.0676	2.5803	2.7804	2.1304	2.1657	1.0959	4.6584	3.4631	2.5249	3.0758		1.7566	3.0463	2.4838	3.1088	2.5602
H12	4.0676	2.5803	2.7804	2.1304	2.1657	1.0959	4.6584	3.4631	3.0758	2.5249	1.7566		2.4838	3.0463	2.5602	3.1088
H13	5.0231	2.0846	4.1749	1.1013	2.7638	2.1508	5.8874	2.3252	3.1088	2.5602	3.0463	2.4838		1.7707	4.3672	4.7125
H14	5.0231	2.0846	4.1749	1.1013	2.7638	2.1508	5.8874	2.3252	2.5602	3.1088	2.4838	3.0463	1.7707		4.7125	4.3672
H15	2.0846	5.0231	1.1013	4.1749	2.1508	2.7638	2.3252	5.8874	3.0463	2.4838	3.1088	2.5602	4.3672	4.7125		1.7707
H16	2.0846	5.0231	1.1013	4.1749	2.1508	2.7638	2.3252	5.8874	2.4838	3.0463	2.5602	3.1088	4.7125	4.3672	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.000	O1	C3	H15	111.395
O1	C3	H16	111.395	O2	C4	C6	108.000
O2	C4	H13	111.395	O2	C4	H14	111.395
C3	O1	H7	108.096	C3	C5	C6	112.689
C3	C5	H9	108.237	C3	C5	H10	108.237
C4	O2	H8	108.096	C4	C6	C5	112.689
C4	C6	H11	108.237	C4	C6	H12	108.237
C5	C3	H15	109.514	C5	C3	H16	109.514
C5	C6	H11	110.457	C5	C6	H12	110.457
C6	C4	H13	109.514	C6	C4	H14	109.514
C6	C5	H9	110.457	C6	C5	H10	110.457
H9	C5	H10	106.537	H11	C6	H12	106.537
H13	C4	H14	107.008	H15	C3	H16	107.008

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

using model chemistry: mPW1PW91/6-31G**

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	-0.559
2	O	-0.559
3	C	0.012
4	C	0.012
5	C	-0.261
6	C	-0.261
7	H	0.320
8	H	0.320
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105

<r²>	282.968
(<r²>)^1/2	16.822

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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