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	hartrees
Energy at 0K	-308.872128
Energy at 298.15K	-308.883494
Nuclear repulsion energy	242.600598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3679	3668	0.00
2	A_g	2945	2936	0.00
3	A_g	2890	2881	0.00
4	A_g	1487	1483	0.00
5	A_g	1460	1455	0.00
6	A_g	1405	1400	0.00
7	A_g	1341	1337	0.00
8	A_g	1229	1225	0.00
9	A_g	1018	1015	0.00
10	A_g	1017	1014	0.00
11	A_g	969	966	0.00
12	A_g	348	347	0.00
13	A_g	325	324	0.00
14	A_u	2994	2985	89.95
15	A_u	2909	2900	86.42
16	A_u	1287	1283	1.68
17	A_u	1179	1175	1.46
18	A_u	930	927	1.49
19	A_u	743	741	0.91
20	A_u	251	251	202.79
21	A_u	92	92	14.48
22	A_u	73	73	2.18
23	B_g	2969	2960	0.00
24	B_g	2911	2902	0.00
25	B_g	1289	1285	0.00
26	B_g	1246	1242	0.00
27	B_g	1140	1137	0.00
28	B_g	800	798	0.00
29	B_g	249	248	0.00
30	B_g	143	142	0.00
31	B_u	3679	3668	27.77
32	B_u	2955	2946	74.46
33	B_u	2889	2881	111.34
34	B_u	1494	1489	3.10
35	B_u	1469	1465	2.93
36	B_u	1408	1404	11.20
37	B_u	1280	1276	49.35
38	B_u	1179	1176	51.47
39	B_u	994	991	200.71
40	B_u	943	940	5.19
41	B_u	504	503	38.74
42	B_u	133	132	5.19

Atom	x (Å)	y (Å)	z (Å)
O1	1.288	2.801	0.000
O2	-1.288	-2.801	0.000
C3	1.410	1.361	0.000
C4	-1.410	-1.361	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	2.183	3.178	0.000
H8	-2.183	-3.178	0.000
H9	-0.535	1.151	0.882
H10	-0.535	1.151	-0.882
H11	0.535	-1.151	0.882
H12	0.535	-1.151	-0.882
H13	-1.963	-1.016	-0.891
H14	-1.963	-1.016	0.891
H15	1.963	1.016	-0.891
H16	1.963	1.016	0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1653	1.4452	4.9593	2.4046	3.7960	0.9713	6.9131	2.6120	2.6120	4.1181	4.1181	5.0920	5.0920	2.1057	2.1057
O2	6.1653		4.9593	1.4452	3.7960	2.4046	6.9131	0.9713	4.1181	4.1181	2.6120	2.6120	2.1057	2.1057	5.0920	5.0920
C3	1.4452	4.9593		3.9186	1.5285	2.5549	1.9750	5.7885	2.1456	2.1456	2.8018	2.8018	4.2210	4.2210	1.1037	1.1037
C4	4.9593	1.4452	3.9186		2.5549	1.5285	5.7885	1.9750	2.8018	2.8018	2.1456	2.1456	1.1037	1.1037	4.2210	4.2210
C5	2.4046	3.7960	1.5285	2.5549		1.5402	3.2501	4.5114	1.0994	1.0994	2.1802	2.1802	2.7994	2.7994	2.1695	2.1695
C6	3.7960	2.4046	2.5549	1.5285	1.5402		4.5114	3.2501	2.1802	2.1802	1.0994	1.0994	2.1695	2.1695	2.7994	2.7994
H7	0.9713	6.9131	1.9750	5.7885	3.2501	4.5114		7.7110	3.5034	3.5034	4.7150	4.7150	5.9641	5.9641	2.3486	2.3486
H8	6.9131	0.9713	5.7885	1.9750	4.5114	3.2501	7.7110		4.7150	4.7150	3.5034	3.5034	2.3486	2.3486	5.9641	5.9641
H9	2.6120	4.1181	2.1456	2.8018	1.0994	2.1802	3.5034	4.7150		1.7638	2.5379	3.0906	3.1427	2.5950	3.0658	2.5013
H10	2.6120	4.1181	2.1456	2.8018	1.0994	2.1802	3.5034	4.7150	1.7638		3.0906	2.5379	2.5950	3.1427	2.5013	3.0658
H11	4.1181	2.6120	2.8018	2.1456	2.1802	1.0994	4.7150	3.5034	2.5379	3.0906		1.7638	3.0658	2.5013	3.1427	2.5950
H12	4.1181	2.6120	2.8018	2.1456	2.1802	1.0994	4.7150	3.5034	3.0906	2.5379	1.7638		2.5013	3.0658	2.5950	3.1427
H13	5.0920	2.1057	4.2210	1.1037	2.7994	2.1695	5.9641	2.3486	3.1427	2.5950	3.0658	2.5013		1.7819	4.4203	4.7660
H14	5.0920	2.1057	4.2210	1.1037	2.7994	2.1695	5.9641	2.3486	2.5950	3.1427	2.5013	3.0658	1.7819		4.7660	4.4203
H15	2.1057	5.0920	1.1037	4.2210	2.1695	2.7994	2.3486	5.9641	3.0658	2.5013	3.1427	2.5950	4.4203	4.7660		1.7819
H16	2.1057	5.0920	1.1037	4.2210	2.1695	2.7994	2.3486	5.9641	2.5013	3.0658	2.5950	3.1427	4.7660	4.4203	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.891	O1	C3	H15	110.689
O1	C3	H16	110.689	O2	C4	C6	107.891
O2	C4	H13	110.689	O2	C4	H14	110.689
C3	O1	H7	108.021	C3	C5	C6	112.728
C3	C5	H9	108.360	C3	C5	H10	108.360
C4	O2	H8	108.021	C4	C6	C5	112.728
C4	C6	H11	108.360	C4	C6	H12	108.360
C5	C3	H15	109.968	C5	C3	H16	109.968
C5	C6	H11	110.255	C5	C6	H12	110.255
C6	C4	H13	109.968	C6	C4	H14	109.968
C6	C5	H9	110.255	C6	C5	H10	110.255
H9	C5	H10	106.672	H11	C6	H12	106.672
H13	C4	H14	107.644	H15	C3	H16	107.644

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

using model chemistry: BLYP/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	-0.327
2	O	-0.327
3	C	0.027
4	C	0.027
5	C	-0.134
6	C	-0.134
7	H	0.187
8	H	0.187
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.078
13	H	0.046
14	H	0.046
15	H	0.046
16	H	0.046

<r²>	290.616
(<r²>)^1/2	17.047

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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