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	hartrees
Energy at 0K	-308.634385
Energy at 298.15K	-308.625312
HF Energy	-308.864294
Nuclear repulsion energy	244.148528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3750	3601	0.00
2	A_g	3038	2917	0.00
3	A_g	2976	2858	0.00
4	A_g	1557	1496	0.00
5	A_g	1524	1464	0.00
6	A_g	1481	1422	0.00
7	A_g	1403	1347	0.00
8	A_g	1280	1230	0.00
9	A_g	1093	1049	0.00
10	A_g	1065	1022	0.00
11	A_g	1036	995	0.00
12	A_g	360	346	0.00
13	A_g	338	325	0.00
14	A_u	3094	2971	91.98
15	A_u	3000	2881	118.50
16	A_u	1337	1284	2.17
17	A_u	1230	1181	3.36
18	A_u	960	922	2.79
19	A_u	767	736	0.38
20	A_u	290	278	248.61
21	A_u	100	96	16.40
22	A_u	79	76	2.82
23	B_g	3070	2948	0.00
24	B_g	3001	2882	0.00
25	B_g	1333	1280	0.00
26	B_g	1298	1247	0.00
27	B_g	1192	1144	0.00
28	B_g	826	793	0.00
29	B_g	286	275	0.00
30	B_g	155	149	0.00
31	B_u	3750	3601	21.37
32	B_u	3046	2925	68.67
33	B_u	2976	2858	114.51
34	B_u	1562	1500	6.81
35	B_u	1533	1472	3.18
36	B_u	1480	1422	20.66
37	B_u	1328	1275	77.58
38	B_u	1222	1174	57.60
39	B_u	1083	1040	199.31
40	B_u	995	956	2.17
41	B_u	522	501	39.03
42	B_u	138	133	6.08

Atom	x (Å)	y (Å)	z (Å)
O1	1.286	2.774	0.000
O2	-1.286	-2.774	0.000
C3	1.405	1.355	0.000
C4	-1.405	-1.355	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	2.181	3.148	0.000
H8	-2.181	-3.148	0.000
H9	-0.533	1.149	0.880
H10	-0.533	1.149	-0.880
H11	0.533	-1.149	0.880
H12	0.533	-1.149	-0.880
H13	-1.957	-1.002	-0.888
H14	-1.957	-1.002	0.888
H15	1.957	1.002	-0.888
H16	1.957	1.002	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1152	1.4238	4.9286	2.3844	3.7665	0.9692	6.8617	2.5935	2.5935	4.0902	4.0902	5.0557	5.0557	2.0923	2.0923
O2	6.1152		4.9286	1.4238	3.7665	2.3844	6.8617	0.9692	4.0902	4.0902	2.5935	2.5935	2.0923	2.0923	5.0557	5.0557
C3	1.4238	4.9286		3.9041	1.5235	2.5444	1.9531	5.7559	2.1389	2.1389	2.7937	2.7937	4.2005	4.2005	1.1032	1.1032
C4	4.9286	1.4238	3.9041		2.5444	1.5235	5.7559	1.9531	2.7937	2.7937	2.1389	2.1389	1.1032	1.1032	4.2005	4.2005
C5	2.3844	3.7665	1.5235	2.5444		1.5324	3.2289	4.4802	1.0982	1.0982	2.1742	2.1742	2.7825	2.7825	2.1615	2.1615
C6	3.7665	2.3844	2.5444	1.5235	1.5324		4.4802	3.2289	2.1742	2.1742	1.0982	1.0982	2.1615	2.1615	2.7825	2.7825
H7	0.9692	6.8617	1.9531	5.7559	3.2289	4.4802		7.6582	3.4835	3.4835	4.6849	4.6849	5.9263	5.9263	2.3329	2.3329
H8	6.8617	0.9692	5.7559	1.9531	4.4802	3.2289	7.6582		4.6849	4.6849	3.4835	3.4835	2.3329	2.3329	5.9263	5.9263
H9	2.5935	4.0902	2.1389	2.7937	1.0982	2.1742	3.4835	4.6849		1.7608	2.5332	3.0851	3.1269	2.5790	3.0574	2.4943
H10	2.5935	4.0902	2.1389	2.7937	1.0982	2.1742	3.4835	4.6849	1.7608		3.0851	2.5332	2.5790	3.1269	2.4943	3.0574
H11	4.0902	2.5935	2.7937	2.1389	2.1742	1.0982	4.6849	3.4835	2.5332	3.0851		1.7608	3.0574	2.4943	3.1269	2.5790
H12	4.0902	2.5935	2.7937	2.1389	2.1742	1.0982	4.6849	3.4835	3.0851	2.5332	1.7608		2.4943	3.0574	2.5790	3.1269
H13	5.0557	2.0923	4.2005	1.1032	2.7825	2.1615	5.9263	2.3329	3.1269	2.5790	3.0574	2.4943		1.7754	4.3964	4.7413
H14	5.0557	2.0923	4.2005	1.1032	2.7825	2.1615	5.9263	2.3329	2.5790	3.1269	2.4943	3.0574	1.7754		4.7413	4.3964
H15	2.0923	5.0557	1.1032	4.2005	2.1615	2.7825	2.3329	5.9263	3.0574	2.4943	3.1269	2.5790	4.3964	4.7413		1.7754
H16	2.0923	5.0557	1.1032	4.2005	2.1615	2.7825	2.3329	5.9263	2.4943	3.0574	2.5790	3.1269	4.7413	4.3964	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.059	O1	C3	H15	111.459
O1	C3	H16	111.459	O2	C4	C6	108.059
O2	C4	H13	111.459	O2	C4	H14	111.459
C3	O1	H7	108.573	C3	C5	C6	112.765
C3	C5	H9	108.211	C3	C5	H10	108.211
C4	O2	H8	108.573	C4	C6	C5	112.765
C4	C6	H11	108.211	C4	C6	H12	108.211
C5	C3	H15	109.381	C5	C3	H16	109.381
C5	C6	H11	110.381	C5	C6	H12	110.381
C6	C4	H13	109.381	C6	C4	H14	109.381
C6	C5	H9	110.381	C6	C5	H10	110.381
H9	C5	H10	106.670	H11	C6	H12	106.670
H13	C4	H14	107.077	H15	C3	H16	107.077

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

using model chemistry: G3B3

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	CHELPG	ESP
1	O	-0.620	-0.642	-0.630
2	O	-0.620	-0.642	-0.634
3	C	-0.026	0.312	0.248
4	C	-0.026	0.312	0.277
5	C	-0.269	-0.057	-0.069
6	C	-0.269	-0.057	-0.099
7	H	0.391	0.396	0.399
8	H	0.391	0.396	0.398
9	H	0.145	0.036	0.050
10	H	0.145	0.036	0.050
11	H	0.145	0.036	0.055
12	H	0.145	0.036	0.055
13	H	0.117	-0.041	-0.028
14	H	0.117	-0.041	-0.028
15	H	0.117	-0.041	-0.021
16	H	0.117	-0.041	-0.021

<r²>	286.256
(<r²>)^1/2	16.919

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

using model chemistry: G3B3

States and conformations

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