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	hartrees
Energy at 0K	-307.062228
Energy at 298.15K	-307.074294
Nuclear repulsion energy	246.457035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4175	3776	0.00
2	A_g	3183	2879	0.00
3	A_g	3152	2850	0.00
4	A_g	1670	1510	0.00
5	A_g	1629	1473	0.00
6	A_g	1617	1462	0.00
7	A_g	1525	1379	0.00
8	A_g	1383	1251	0.00
9	A_g	1186	1072	0.00
10	A_g	1130	1022	0.00
11	A_g	1117	1011	0.00
12	A_g	388	351	0.00
13	A_g	364	329	0.00
14	A_u	3236	2927	179.82
15	A_u	3170	2867	99.05
16	A_u	1453	1314	0.64
17	A_u	1338	1210	9.00
18	A_u	1027	929	4.66
19	A_u	806	729	0.04
20	A_u	321	291	314.29
21	A_u	109	98	21.94
22	A_u	90	81	3.82
23	B_g	3207	2901	0.00
24	B_g	3174	2870	0.00
25	B_g	1441	1303	0.00
26	B_g	1413	1278	0.00
27	B_g	1289	1165	0.00
28	B_g	881	797	0.00
29	B_g	316	286	0.00
30	B_g	174	157	0.00
31	B_u	4175	3776	61.50
32	B_u	3188	2883	120.99
33	B_u	3151	2850	119.01
34	B_u	1672	1512	7.11
35	B_u	1638	1481	6.44
36	B_u	1612	1458	13.74
37	B_u	1437	1300	125.51
38	B_u	1313	1187	117.25
39	B_u	1191	1077	193.46
40	B_u	1058	957	1.62
41	B_u	562	509	44.81
42	B_u	151	136	8.06

Atom	x (Å)	y (Å)	z (Å)
O1	1.288	2.746	0.000
O2	-1.288	-2.746	0.000
C3	1.398	1.347	0.000
C4	-1.398	-1.347	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.142	3.138	0.000
H8	-2.142	-3.138	0.000
H9	-0.526	1.144	0.871
H10	-0.526	1.144	-0.871
H11	0.526	-1.144	0.871
H12	0.526	-1.144	-0.871
H13	-1.945	-1.007	-0.878
H14	-1.945	-1.007	0.878
H15	1.945	1.007	-0.878
H16	1.945	1.007	0.878

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0661	1.4028	4.8961	2.3642	3.7383	0.9391	6.8105	2.5727	2.5727	4.0583	4.0583	5.0310	5.0310	2.0555	2.0555
O2	6.0661		4.8961	1.4028	3.7383	2.3642	6.8105	0.9391	4.0583	4.0583	2.5727	2.5727	2.0555	2.0555	5.0310	5.0310
C3	1.4028	4.8961		3.8835	1.5153	2.5319	1.9387	5.7139	2.1225	2.1225	2.7794	2.7794	4.1824	4.1824	1.0891	1.0891
C4	4.8961	1.4028	3.8835		2.5319	1.5153	5.7139	1.9387	2.7794	2.7794	2.1225	2.1225	1.0891	1.0891	4.1824	4.1824
C5	2.3642	3.7383	1.5153	2.5319		1.5270	3.1976	4.4505	1.0867	1.0867	2.1620	2.1620	2.7730	2.7730	2.1479	2.1479
C6	3.7383	2.3642	2.5319	1.5153	1.5270		4.4505	3.1976	2.1620	2.1620	1.0867	1.0867	2.1479	2.1479	2.7730	2.7730
H7	0.9391	6.8105	1.9387	5.7139	3.1976	4.4505		7.5982	3.4430	3.4430	4.6585	4.6585	5.8868	5.8868	2.3129	2.3129
H8	6.8105	0.9391	5.7139	1.9387	4.4505	3.1976	7.5982		4.6585	4.6585	3.4430	3.4430	2.3129	2.3129	5.8868	5.8868
H9	2.5727	4.0583	2.1225	2.7794	1.0867	2.1620	3.4430	4.6585		1.7423	2.5186	3.0625	3.1146	2.5767	3.0310	2.4751
H10	2.5727	4.0583	2.1225	2.7794	1.0867	2.1620	3.4430	4.6585	1.7423		3.0625	2.5186	2.5767	3.1146	2.4751	3.0310
H11	4.0583	2.5727	2.7794	2.1225	2.1620	1.0867	4.6585	3.4430	2.5186	3.0625		1.7423	3.0310	2.4751	3.1146	2.5767
H12	4.0583	2.5727	2.7794	2.1225	2.1620	1.0867	4.6585	3.4430	3.0625	2.5186	1.7423		2.4751	3.0310	2.5767	3.1146
H13	5.0310	2.0555	4.1824	1.0891	2.7730	2.1479	5.8868	2.3129	3.1146	2.5767	3.0310	2.4751		1.7570	4.3804	4.7196
H14	5.0310	2.0555	4.1824	1.0891	2.7730	2.1479	5.8868	2.3129	2.5767	3.1146	2.4751	3.0310	1.7570		4.7196	4.3804
H15	2.0555	5.0310	1.0891	4.1824	2.1479	2.7730	2.3129	5.8868	3.0310	2.4751	3.1146	2.5767	4.3804	4.7196		1.7570
H16	2.0555	5.0310	1.0891	4.1824	2.1479	2.7730	2.3129	5.8868	2.4751	3.0310	2.5767	3.1146	4.7196	4.3804	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.171	O1	C3	H15	110.522
O1	C3	H16	110.522	O2	C4	C6	108.171
O2	C4	H13	110.522	O2	C4	H14	110.522
C3	O1	H7	110.179	C3	C5	C6	112.661
C3	C5	H9	108.191	C3	C5	H10	108.191
C4	O2	H8	110.179	C4	C6	C5	112.661
C4	C6	H11	108.191	C4	C6	H12	108.191
C5	C3	H15	110.048	C5	C3	H16	110.048
C5	C6	H11	110.495	C5	C6	H12	110.495
C6	C4	H13	110.048	C6	C4	H14	110.048
C6	C5	H9	110.495	C6	C5	H10	110.495
H9	C5	H10	106.581	H11	C6	H12	106.581
H13	C4	H14	107.537	H15	C3	H16	107.537

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

using model chemistry: HF/6-311G*

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	-0.675	-0.766	-0.750
2	O	-0.675	-0.766	-0.756
3	C	-0.070	0.473	0.371
4	C	-0.070	0.473	0.416
5	C	-0.450	-0.075	-0.067
6	C	-0.450	-0.075	-0.116
7	H	0.416	0.447	0.453
8	H	0.416	0.447	0.451
9	H	0.212	0.031	0.041
10	H	0.212	0.031	0.041
11	H	0.212	0.031	0.049
12	H	0.212	0.031	0.049
13	H	0.177	-0.070	-0.051
14	H	0.177	-0.070	-0.051
15	H	0.177	-0.070	-0.041
16	H	0.177	-0.070	-0.041

	x	y	z
x	7.553	0.858	0.000
y	0.858	8.039	0.000
z	0.000	0.000	6.330

<r²>	282.834
(<r²>)^1/2	16.818

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

using model chemistry: HF/6-311G*

States and conformations

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