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	hartrees
Energy at 0K	-308.786478
Energy at 298.15K	-308.798130
Nuclear repulsion energy	245.397783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3830	3632	0.00
2	A_g	3068	2910	0.00
3	A_g	3006	2851	0.00
4	A_g	1562	1481	0.00
5	A_g	1527	1448	0.00
6	A_g	1492	1414	0.00
7	A_g	1409	1336	0.00
8	A_g	1290	1223	0.00
9	A_g	1125	1067	0.00
10	A_g	1087	1031	0.00
11	A_g	1057	1003	0.00
12	A_g	363	344	0.00
13	A_g	342	324	0.00
14	A_u	3131	2969	78.90
15	A_u	3036	2879	115.99
16	A_u	1344	1274	2.53
17	A_u	1238	1174	3.44
18	A_u	962	912	2.81
19	A_u	766	727	0.65
20	A_u	289	274	259.67
21	A_u	98	93	18.75
22	A_u	80	76	1.99
23	B_g	3107	2946	0.00
24	B_g	3037	2880	0.00
25	B_g	1338	1268	0.00
26	B_g	1306	1238	0.00
27	B_g	1197	1135	0.00
28	B_g	826	784	0.00
29	B_g	285	270	0.00
30	B_g	157	149	0.00
31	B_u	3830	3632	37.31
32	B_u	3076	2917	62.69
33	B_u	3006	2850	114.96
34	B_u	1565	1484	7.18
35	B_u	1535	1455	4.24
36	B_u	1489	1412	16.68
37	B_u	1332	1263	100.34
38	B_u	1227	1164	40.02
39	B_u	1117	1059	199.48
40	B_u	1019	966	3.98
41	B_u	526	499	39.59
42	B_u	138	131	6.38

Atom	x (Å)	y (Å)	z (Å)
O1	1.283	2.755	0.000
O2	-1.283	-2.755	0.000
C3	1.399	1.346	0.000
C4	-1.399	-1.346	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.173	3.127	0.000
H8	-2.173	-3.127	0.000
H9	-0.532	1.145	0.879
H10	-0.532	1.145	-0.879
H11	0.532	-1.145	0.879
H12	0.532	-1.145	-0.879
H13	-1.948	-0.990	-0.886
H14	-1.948	-0.990	0.886
H15	1.948	0.990	-0.886
H16	1.948	0.990	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0788	1.4139	4.9006	2.3704	3.7442	0.9644	6.8223	2.5805	2.5805	4.0684	4.0684	5.0255	5.0255	2.0839	2.0839
O2	6.0788		4.9006	1.4139	3.7442	2.3704	6.8223	0.9644	4.0684	4.0684	2.5805	2.5805	2.0839	2.0839	5.0255	5.0255
C3	1.4139	4.9006		3.8830	1.5161	2.5302	1.9416	5.7243	2.1311	2.1311	2.7807	2.7807	4.1771	4.1771	1.1016	1.1016
C4	4.9006	1.4139	3.8830		2.5302	1.5161	5.7243	1.9416	2.7807	2.7807	2.1311	2.1311	1.1016	1.1016	4.1771	4.1771
C5	2.3704	3.7442	1.5161	2.5302		1.5244	3.2115	4.4549	1.0966	1.0966	2.1667	2.1667	2.7662	2.7662	2.1524	2.1524
C6	3.7442	2.3704	2.5302	1.5161	1.5244		4.4549	3.2115	2.1667	2.1667	1.0966	1.0966	2.1524	2.1524	2.7662	2.7662
H7	0.9644	6.8223	1.9416	5.7243	3.2115	4.4549		7.6155	3.4664	3.4664	4.6602	4.6602	5.8924	5.8924	2.3239	2.3239
H8	6.8223	0.9644	5.7243	1.9416	4.4549	3.2115	7.6155		4.6602	4.6602	3.4664	3.4664	2.3239	2.3239	5.8924	5.8924
H9	2.5805	4.0684	2.1311	2.7807	1.0966	2.1667	3.4664	4.6602		1.7582	2.5257	3.0774	3.1118	2.5626	3.0481	2.4849
H10	2.5805	4.0684	2.1311	2.7807	1.0966	2.1667	3.4664	4.6602	1.7582		3.0774	2.5257	2.5626	3.1118	2.4849	3.0481
H11	4.0684	2.5805	2.7807	2.1311	2.1667	1.0966	4.6602	3.4664	2.5257	3.0774		1.7582	3.0481	2.4849	3.1118	2.5626
H12	4.0684	2.5805	2.7807	2.1311	2.1667	1.0966	4.6602	3.4664	3.0774	2.5257	1.7582		2.4849	3.0481	2.5626	3.1118
H13	5.0255	2.0839	4.1771	1.1016	2.7662	2.1524	5.8924	2.3239	3.1118	2.5626	3.0481	2.4849		1.7725	4.3708	4.7165
H14	5.0255	2.0839	4.1771	1.1016	2.7662	2.1524	5.8924	2.3239	2.5626	3.1118	2.4849	3.0481	1.7725		4.7165	4.3708
H15	2.0839	5.0255	1.1016	4.1771	2.1524	2.7662	2.3239	5.8924	3.0481	2.4849	3.1118	2.5626	4.3708	4.7165		1.7725
H16	2.0839	5.0255	1.1016	4.1771	2.1524	2.7662	2.3239	5.8924	2.4849	3.0481	2.5626	3.1118	4.7165	4.3708	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.951	O1	C3	H15	111.269
O1	C3	H16	111.269	O2	C4	C6	107.951
O2	C4	H13	111.269	O2	C4	H14	111.269
C3	O1	H7	107.953	C3	C5	C6	112.650
C3	C5	H9	108.240	C3	C5	H10	108.240
C4	O2	H8	107.953	C4	C6	C5	112.650
C4	C6	H11	108.240	C4	C6	H12	108.240
C5	C3	H15	109.607	C5	C3	H16	109.607
C5	C6	H11	110.454	C5	C6	H12	110.454
C6	C4	H13	109.607	C6	C4	H14	109.607
C6	C5	H9	110.454	C6	C5	H10	110.454
H9	C5	H10	106.579	H11	C6	H12	106.579
H13	C4	H14	107.130	H15	C3	H16	107.130

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	-0.637
2	O	-0.637
3	C	-0.073
4	C	-0.073
5	C	-0.338
6	C	-0.338
7	H	0.408
8	H	0.408
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144

<r²>	283.108
(<r²>)^1/2	16.826

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)