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	hartrees
Energy at 0K	-308.751650
Energy at 298.15K	-308.763264
Nuclear repulsion energy	244.860877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3794	3630	0.00
2	A_g	3049	2917	0.00
3	A_g	2982	2853	0.00
4	A_g	1553	1486	0.00
5	A_g	1519	1453	0.00
6	A_g	1480	1416	0.00
7	A_g	1400	1339	0.00
8	A_g	1282	1227	0.00
9	A_g	1112	1064	0.00
10	A_g	1077	1031	0.00
11	A_g	1047	1002	0.00
12	A_g	360	344	0.00
13	A_g	339	324	0.00
14	A_u	3110	2975	80.98
15	A_u	3011	2881	120.73
16	A_u	1336	1278	2.62
17	A_u	1230	1177	3.18
18	A_u	958	916	2.72
19	A_u	763	730	0.67
20	A_u	286	274	257.79
21	A_u	98	93	17.98
22	A_u	80	76	2.38
23	B_g	3086	2953	0.00
24	B_g	3012	2882	0.00
25	B_g	1330	1273	0.00
26	B_g	1298	1241	0.00
27	B_g	1189	1138	0.00
28	B_g	822	787	0.00
29	B_g	283	270	0.00
30	B_g	155	149	0.00
31	B_u	3794	3630	31.52
32	B_u	3057	2924	64.63
33	B_u	2982	2853	118.74
34	B_u	1556	1489	7.05
35	B_u	1527	1461	4.00
36	B_u	1479	1415	16.89
37	B_u	1324	1267	95.20
38	B_u	1221	1168	41.87
39	B_u	1103	1055	200.39
40	B_u	1008	964	3.81
41	B_u	523	500	39.65
42	B_u	137	131	6.29

Atom	x (Å)	y (Å)	z (Å)
O1	1.286	2.762	0.000
O2	-1.286	-2.762	0.000
C3	1.402	1.350	0.000
C4	-1.402	-1.350	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.179	3.133	0.000
H8	-2.179	-3.133	0.000
H9	-0.533	1.147	0.880
H10	-0.533	1.147	-0.880
H11	0.533	-1.147	0.880
H12	0.533	-1.147	-0.880
H13	-1.952	-0.993	-0.888
H14	-1.952	-0.993	0.888
H15	1.952	0.993	-0.888
H16	1.952	0.993	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0943	1.4173	4.9127	2.3768	3.7533	0.9668	6.8382	2.5871	2.5871	4.0776	4.0776	5.0376	5.0376	2.0883	2.0883
O2	6.0943		4.9127	1.4173	3.7533	2.3768	6.8382	0.9668	4.0776	4.0776	2.5871	2.5871	2.0883	2.0883	5.0376	5.0376
C3	1.4173	4.9127		3.8918	1.5192	2.5360	1.9451	5.7371	2.1350	2.1350	2.7864	2.7864	4.1861	4.1861	1.1035	1.1035
C4	4.9127	1.4173	3.8918		2.5360	1.5192	5.7371	1.9451	2.7864	2.7864	2.1350	2.1350	1.1035	1.1035	4.1861	4.1861
C5	2.3768	3.7533	1.5192	2.5360		1.5273	3.2189	4.4643	1.0982	1.0982	2.1702	2.1702	2.7721	2.7721	2.1565	2.1565
C6	3.7533	2.3768	2.5360	1.5192	1.5273		4.4643	3.2189	2.1702	2.1702	1.0982	1.0982	2.1565	2.1565	2.7721	2.7721
H7	0.9668	6.8382	1.9451	5.7371	3.2189	4.4643		7.6322	3.4746	3.4746	4.6693	4.6693	5.9057	5.9057	2.3274	2.3274
H8	6.8382	0.9668	5.7371	1.9451	4.4643	3.2189	7.6322		4.6693	4.6693	3.4746	3.4746	2.3274	2.3274	5.9057	5.9057
H9	2.5871	4.0776	2.1350	2.7864	1.0982	2.1702	3.4746	4.6693		1.7606	2.5297	3.0821	3.1177	2.5680	3.0534	2.4895
H10	2.5871	4.0776	2.1350	2.7864	1.0982	2.1702	3.4746	4.6693	1.7606		3.0821	2.5297	2.5680	3.1177	2.4895	3.0534
H11	4.0776	2.5871	2.7864	2.1350	2.1702	1.0982	4.6693	3.4746	2.5297	3.0821		1.7606	3.0534	2.4895	3.1177	2.5680
H12	4.0776	2.5871	2.7864	2.1350	2.1702	1.0982	4.6693	3.4746	3.0821	2.5297	1.7606		2.4895	3.0534	2.5680	3.1177
H13	5.0376	2.0883	4.1861	1.1035	2.7721	2.1565	5.9057	2.3274	3.1177	2.5680	3.0534	2.4895		1.7752	4.3801	4.7262
H14	5.0376	2.0883	4.1861	1.1035	2.7721	2.1565	5.9057	2.3274	2.5680	3.1177	2.4895	3.0534	1.7752		4.7262	4.3801
H15	2.0883	5.0376	1.1035	4.1861	2.1565	2.7721	2.3274	5.9057	3.0534	2.4895	3.1177	2.5680	4.3801	4.7262		1.7752
H16	2.0883	5.0376	1.1035	4.1861	2.1565	2.7721	2.3274	5.9057	2.4895	3.0534	2.5680	3.1177	4.7262	4.3801	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.024	O1	C3	H15	111.263
O1	C3	H16	111.263	O2	C4	C6	108.024
O2	C4	H13	111.263	O2	C4	H14	111.263
C3	O1	H7	107.849	C3	C5	C6	112.696
C3	C5	H9	108.237	C3	C5	H10	108.237
C4	O2	H8	107.849	C4	C6	C5	112.696
C4	C6	H11	108.237	C4	C6	H12	108.237
C5	C3	H15	109.595	C5	C3	H16	109.595
C5	C6	H11	110.438	C5	C6	H12	110.438
C6	C4	H13	109.595	C6	C4	H14	109.595
C6	C5	H9	110.438	C6	C5	H10	110.438
H9	C5	H10	106.569	H11	C6	H12	106.569
H13	C4	H14	107.092	H15	C3	H16	107.092

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.630	-0.631
2	O	-0.630	-0.635
3	C	-0.071	0.216
4	C	-0.071	0.249
5	C	-0.328	-0.090
6	C	-0.328	-0.124
7	H	0.405	0.407
8	H	0.405	0.406
9	H	0.172	0.063
10	H	0.172	0.063
11	H	0.172	0.068
12	H	0.172	0.068
13	H	0.140	-0.018
14	H	0.140	-0.018
15	H	0.140	-0.010
16	H	0.140	-0.010

<r²>	284.345
(<r²>)^1/2	16.863

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

using model chemistry: B3PW91/6-31G*

States and conformations

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