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	hartrees
Energy at 0K	-308.676698
Energy at 298.15K	-308.688176
HF Energy	-308.676698
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3675	3602	0.00
2	A_g	2980	2922	0.00
3	A_g	2906	2849	0.00
4	A_g	1526	1496	0.00
5	A_g	1494	1465	0.00
6	A_g	1450	1422	0.00
7	A_g	1372	1345	0.00
8	A_g	1262	1237	0.00
9	A_g	1059	1038	0.00
10	A_g	1039	1019	0.00
11	A_g	1011	992	0.00
12	A_g	357	350	0.00
13	A_g	333	327	0.00
14	A_u	3041	2981	100.60
15	A_u	2931	2874	140.84
16	A_u	1313	1288	2.67
17	A_u	1202	1179	2.46
18	A_u	940	922	2.65
19	A_u	753	738	0.45
20	A_u	271	266	238.12
21	A_u	89	88	19.21
22	A_u	80	79	0.42
23	B_g	3016	2957	0.00
24	B_g	2933	2875	0.00
25	B_g	1306	1280	0.00
26	B_g	1274	1250	0.00
27	B_g	1166	1143	0.00
28	B_g	810	794	0.00
29	B_g	267	262	0.00
30	B_g	153	150	0.00
31	B_u	3674	3602	12.30
32	B_u	2989	2930	79.47
33	B_u	2906	2849	136.26
34	B_u	1531	1501	7.56
35	B_u	1503	1474	3.26
36	B_u	1452	1424	21.52
37	B_u	1303	1277	76.52
38	B_u	1200	1177	43.91
39	B_u	1047	1026	207.47
40	B_u	974	955	0.92
41	B_u	515	505	39.59
42	B_u	139	136	5.73

Atom	x (Å)	y (Å)	z (Å)
O1	1.512	2.666	0.000
O2	-1.512	-2.666	0.000
C3	1.512	1.235	0.000
C4	-1.512	-1.235	0.000
C5	0.060	0.765	0.000
C6	-0.060	-0.765	0.000
H7	2.442	2.950	0.000
H8	-2.442	-2.950	0.000
H9	-0.443	1.189	0.884
H10	-0.443	1.189	-0.884
H11	0.443	-1.189	0.884
H12	0.443	-1.189	-0.884
H13	-2.032	-0.832	-0.892
H14	-2.032	-0.832	0.892
H15	2.032	0.832	-0.892
H16	2.032	0.832	0.892

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1295	1.4307	4.9357	2.3921	3.7736	0.9725	6.8685	2.6054	2.6054	4.0964	4.0964	5.0592	5.0592	2.1044	2.1044
O2	6.1295		4.9357	1.4307	3.7736	2.3921	6.8685	0.9725	4.0964	4.0964	2.6054	2.6054	2.1044	2.1044	5.0592	5.0592
C3	1.4307	4.9357		3.9046	1.5263	2.5437	1.9512	5.7578	2.1466	2.1466	2.7925	2.7925	4.1992	4.1992	1.1086	1.1086
C4	4.9357	1.4307	3.9046		2.5437	1.5263	5.7578	1.9512	2.7925	2.7925	2.1466	2.1466	1.1086	1.1086	4.1992	4.1992
C5	2.3921	3.7736	1.5263	2.5437		1.5344	3.2328	4.4791	1.1022	1.1022	2.1783	2.1783	2.7793	2.7793	2.1660	2.1660
C6	3.7736	2.3921	2.5437	1.5263	1.5344		4.4791	3.2328	2.1783	2.1783	1.1022	1.1022	2.1660	2.1660	2.7793	2.7793
H7	0.9725	6.8685	1.9512	5.7578	3.2328	4.4791		7.6598	3.4945	3.4945	4.6806	4.6806	5.9267	5.9267	2.3346	2.3346
H8	6.8685	0.9725	5.7578	1.9512	4.4791	3.2328	7.6598		4.6806	4.6806	3.4945	3.4945	2.3346	2.3346	5.9267	5.9267
H9	2.6054	4.0964	2.1466	2.7925	1.1022	2.1783	3.4945	4.6806		1.7685	2.5373	3.0928	3.1248	2.5708	3.0680	2.5015
H10	2.6054	4.0964	2.1466	2.7925	1.1022	2.1783	3.4945	4.6806	1.7685		3.0928	2.5373	2.5708	3.1248	2.5015	3.0680
H11	4.0964	2.6054	2.7925	2.1466	2.1783	1.1022	4.6806	3.4945	2.5373	3.0928		1.7685	3.0680	2.5015	3.1248	2.5708
H12	4.0964	2.6054	2.7925	2.1466	2.1783	1.1022	4.6806	3.4945	3.0928	2.5373	1.7685		2.5015	3.0680	2.5708	3.1248
H13	5.0592	2.1044	4.1992	1.1086	2.7793	2.1660	5.9267	2.3346	3.1248	2.5708	3.0680	2.5015		1.7842	4.3926	4.7411
H14	5.0592	2.1044	4.1992	1.1086	2.7793	2.1660	5.9267	2.3346	2.5708	3.1248	2.5015	3.0680	1.7842		4.7411	4.3926
H15	2.1044	5.0592	1.1086	4.1992	2.1660	2.7793	2.3346	5.9267	3.0680	2.5015	3.1248	2.5708	4.3926	4.7411		1.7842
H16	2.1044	5.0592	1.1086	4.1992	2.1660	2.7793	2.3346	5.9267	2.5015	3.0680	2.5708	3.1248	4.7411	4.3926	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.232	O1	C3	H15	111.173
O1	C3	H16	111.173	O2	C4	C6	108.232
O2	C4	H13	111.173	O2	C4	H14	111.173
C3	O1	H7	107.459	C3	C5	C6	112.736
C3	C5	H9	108.307	C3	C5	H10	108.307
C4	O2	H8	107.459	C4	C6	C5	112.736
C4	C6	H11	108.307	C4	C6	H12	108.307
C5	C3	H15	109.578	C5	C3	H16	109.578
C5	C6	H11	110.312	C5	C6	H12	110.312
C6	C4	H13	109.578	C6	C4	H14	109.578
C6	C5	H9	110.312	C6	C5	H10	110.312
H9	C5	H10	106.651	H11	C6	H12	106.651
H13	C4	H14	107.094	H15	C3	H16	107.094

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

using model chemistry: B97D3/6-31G*

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	-0.604
2	O	-0.604
3	C	-0.044
4	C	-0.044
5	C	-0.280
6	C	-0.280
7	H	0.386
8	H	0.386
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121

	x	y	z
x	8.220	1.227	0.000
y	1.227	8.582	0.000
z	0.000	0.000	6.525

<r²>	286.983
(<r²>)^1/2	16.941

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

using model chemistry: B97D3/6-31G*

States and conformations

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