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	hartrees
Energy at 0K	-307.165543
Energy at 298.15K	-307.177193
Nuclear repulsion energy	242.463052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3471	3349	0.00
2	A_g	3056	2949	0.00
3	A_g	2980	2876	0.00
4	A_g	1591	1535	0.00
5	A_g	1555	1501	0.00
6	A_g	1469	1418	0.00
7	A_g	1395	1346	0.00
8	A_g	1279	1234	0.00
9	A_g	1059	1022	0.00
10	A_g	1049	1012	0.00
11	A_g	991	957	0.00
12	A_g	365	352	0.00
13	A_g	319	308	0.00
14	A_u	3116	3007	68.12
15	A_u	3003	2898	119.24
16	A_u	1364	1316	4.38
17	A_u	1215	1173	0.85
18	A_u	984	949	2.41
19	A_u	788	760	1.21
20	A_u	299	288	271.00
21	A_u	109	105	20.67
22	A_u	76	73	1.82
23	B_g	3088	2980	0.00
24	B_g	3005	2899	0.00
25	B_g	1355	1308	0.00
26	B_g	1308	1262	0.00
27	B_g	1177	1136	0.00
28	B_g	854	824	0.00
29	B_g	294	284	0.00
30	B_g	153	147	0.00
31	B_u	3470	3349	2.92
32	B_u	3065	2958	47.21
33	B_u	2980	2875	93.27
34	B_u	1594	1538	5.48
35	B_u	1564	1509	6.78
36	B_u	1474	1423	10.76
37	B_u	1343	1296	53.13
38	B_u	1233	1189	63.96
39	B_u	1021	986	148.13
40	B_u	974	940	1.25
41	B_u	507	489	46.58
42	B_u	135	131	7.98

Atom	x (Å)	y (Å)	z (Å)
O1	1.256	2.799	0.000
O2	-1.256	-2.799	0.000
C3	1.416	1.347	0.000
C4	-1.416	-1.347	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.164	3.206	0.000
H8	-2.164	-3.206	0.000
H9	-0.521	1.154	0.884
H10	-0.521	1.154	-0.884
H11	0.521	-1.154	0.884
H12	0.521	-1.154	-0.884
H13	-1.958	-0.988	-0.890
H14	-1.958	-0.988	0.890
H15	1.958	0.988	-0.890
H16	1.958	0.988	0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1350	1.4607	4.9322	2.3866	3.7824	0.9951	6.9097	2.5780	2.5780	4.1163	4.1163	5.0458	5.0458	2.1361	2.1361
O2	6.1350		4.9322	1.4607	3.7824	2.3866	6.9097	0.9951	4.1163	4.1163	2.5780	2.5780	2.1361	2.1361	5.0458	5.0458
C3	1.4607	4.9322		3.9092	1.5298	2.5464	2.0033	5.7916	2.1389	2.1389	2.7994	2.7994	4.1989	4.1989	1.1017	1.1017
C4	4.9322	1.4607	3.9092		2.5464	1.5298	5.7916	2.0033	2.7994	2.7994	2.1389	2.1389	1.1017	1.1017	4.1989	4.1989
C5	2.3866	3.7824	1.5298	2.5464		1.5383	3.2585	4.5255	1.0964	1.0964	2.1799	2.1799	2.7774	2.7774	2.1618	2.1618
C6	3.7824	2.3866	2.5464	1.5298	1.5383		4.5255	3.2585	2.1799	2.1799	1.0964	1.0964	2.1618	2.1618	2.7774	2.7774
H7	0.9951	6.9097	2.0033	5.7916	3.2585	4.5255		7.7350	3.4932	3.4932	4.7417	4.7417	5.9471	5.9471	2.3981	2.3981
H8	6.9097	0.9951	5.7916	2.0033	4.5255	3.2585	7.7350		4.7417	4.7417	3.4932	3.4932	2.3981	2.3981	5.9471	5.9471
H9	2.5780	4.1163	2.1389	2.7994	1.0964	2.1799	3.4932	4.7417		1.7688	2.5324	3.0890	3.1305	2.5791	3.0533	2.4848
H10	2.5780	4.1163	2.1389	2.7994	1.0964	2.1799	3.4932	4.7417	1.7688		3.0890	2.5324	2.5791	3.1305	2.4848	3.0533
H11	4.1163	2.5780	2.7994	2.1389	2.1799	1.0964	4.7417	3.4932	2.5324	3.0890		1.7688	3.0533	2.4848	3.1305	2.5791
H12	4.1163	2.5780	2.7994	2.1389	2.1799	1.0964	4.7417	3.4932	3.0890	2.5324	1.7688		2.4848	3.0533	2.5791	3.1305
H13	5.0458	2.1361	4.1989	1.1017	2.7774	2.1618	5.9471	2.3981	3.1305	2.5791	3.0533	2.4848		1.7801	4.3862	4.7337
H14	5.0458	2.1361	4.1989	1.1017	2.7774	2.1618	5.9471	2.3981	2.5791	3.1305	2.4848	3.0533	1.7801		4.7337	4.3862
H15	2.1361	5.0458	1.1017	4.1989	2.1618	2.7774	2.3981	5.9471	3.0533	2.4848	3.1305	2.5791	4.3862	4.7337		1.7801
H16	2.1361	5.0458	1.1017	4.1989	2.1618	2.7774	2.3981	5.9471	2.4848	3.0533	2.5791	3.1305	4.7337	4.3862	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.866	O1	C3	H15	112.186
O1	C3	H16	112.186	O2	C4	C6	105.866
O2	C4	H13	112.186	O2	C4	H14	112.186
C3	O1	H7	107.812	C3	C5	C6	112.189
C3	C5	H9	107.934	C3	C5	H10	107.934
C4	O2	H8	107.812	C4	C6	C5	112.189
C4	C6	H11	107.934	C4	C6	H12	107.934
C5	C3	H15	109.393	C5	C3	H16	109.393
C5	C6	H11	110.540	C5	C6	H12	110.540
C6	C4	H13	109.393	C6	C4	H14	109.393
C6	C5	H9	110.540	C6	C5	H10	110.540
H9	C5	H10	107.536	H11	C6	H12	107.536
H13	C4	H14	107.772	H15	C3	H16	107.772

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

using model chemistry: B3LYP/3-21G

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	-0.553	-0.622
2	O	-0.553	-0.625
3	C	-0.127	0.229
4	C	-0.127	0.258
5	C	-0.391	-0.129
6	C	-0.391	-0.160
7	H	0.332	0.394
8	H	0.332	0.393
9	H	0.201	0.070
10	H	0.201	0.070
11	H	0.201	0.075
12	H	0.201	0.075
13	H	0.168	-0.011
14	H	0.168	-0.011
15	H	0.168	-0.004
16	H	0.168	-0.004

	x	y	z
x	7.356	1.262	0.000
y	1.262	8.263	0.000
z	0.000	0.000	5.803

<r²>	287.809
(<r²>)^1/2	16.965

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

using model chemistry: B3LYP/3-21G

States and conformations

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