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	hartrees
Energy at 0K	-308.647093
Energy at 298.15K	-308.658510
Nuclear repulsion energy	240.356334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3468	3442	0.00
2	A_g	2961	2939	0.00
3	A_g	2902	2880	0.00
4	A_g	1525	1513	0.00
5	A_g	1504	1493	0.00
6	A_g	1416	1405	0.00
7	A_g	1361	1350	0.00
8	A_g	1235	1226	0.00
9	A_g	1039	1031	0.00
10	A_g	1013	1005	0.00
11	A_g	937	929	0.00
12	A_g	355	353	0.00
13	A_g	318	316	0.00
14	A_u	3023	3000	108.15
15	A_u	2932	2909	114.87
16	A_u	1307	1297	3.29
17	A_u	1173	1164	0.92
18	A_u	947	940	1.34
19	A_u	769	763	1.17
20	A_u	275	273	287.90
21	A_u	98	97	23.85
22	A_u	73	72	3.49
23	B_g	2995	2972	0.00
24	B_g	2933	2911	0.00
25	B_g	1306	1296	0.00
26	B_g	1260	1251	0.00
27	B_g	1144	1135	0.00
28	B_g	823	817	0.00
29	B_g	271	269	0.00
30	B_g	143	142	0.00
31	B_u	3468	3441	6.25
32	B_u	2971	2948	72.46
33	B_u	2902	2880	107.26
34	B_u	1533	1521	2.68
35	B_u	1511	1499	5.88
36	B_u	1421	1410	17.58
37	B_u	1303	1293	29.25
38	B_u	1193	1184	62.29
39	B_u	987	979	118.35
40	B_u	926	919	62.77
41	B_u	499	495	49.14
42	B_u	134	133	7.75

Atom	x (Å)	y (Å)	z (Å)
O1	1.270	2.834	0.000
O2	-1.270	-2.834	0.000
C3	1.418	1.364	0.000
C4	-1.418	-1.364	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	2.170	3.248	0.000
H8	-2.170	-3.248	0.000
H9	-0.535	1.160	0.888
H10	-0.535	1.160	-0.888
H11	0.535	-1.160	0.888
H12	0.535	-1.160	-0.888
H13	-1.975	-1.022	-0.897
H14	-1.975	-1.022	0.897
H15	1.975	1.022	-0.897
H16	1.975	1.022	0.897

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2103	1.4770	4.9842	2.4186	3.8258	0.9910	6.9870	2.6166	2.6166	4.1567	4.1567	5.1189	5.1189	2.1407	2.1407
O2	6.2103		4.9842	1.4770	3.8258	2.4186	6.9870	0.9910	4.1567	4.1567	2.6166	2.6166	2.1407	2.1407	5.1189	5.1189
C3	1.4770	4.9842		3.9345	1.5350	2.5663	2.0286	5.8431	2.1548	2.1548	2.8175	2.8175	4.2438	4.2438	1.1098	1.1098
C4	4.9842	1.4770	3.9345		2.5663	1.5350	5.8431	2.0286	2.8175	2.8175	2.1548	2.1548	1.1098	1.1098	4.2438	4.2438
C5	2.4186	3.8258	1.5350	2.5663		1.5504	3.2899	4.5711	1.1057	1.1057	2.1955	2.1955	2.8172	2.8172	2.1833	2.1833
C6	3.8258	2.4186	2.5663	1.5350	1.5504		4.5711	3.2899	2.1955	2.1955	1.1057	1.1057	2.1833	2.1833	2.8172	2.8172
H7	0.9910	6.9870	2.0286	5.8431	3.2899	4.5711		7.8124	3.5306	3.5306	4.7846	4.7846	6.0186	6.0186	2.4073	2.4073
H8	6.9870	0.9910	5.8431	2.0286	4.5711	3.2899	7.8124		4.7846	4.7846	3.5306	3.5306	2.4073	2.4073	6.0186	6.0186
H9	2.6166	4.1567	2.1548	2.8175	1.1057	2.1955	3.5306	4.7846		1.7751	2.5556	3.1115	3.1654	2.6148	3.0831	2.5145
H10	2.6166	4.1567	2.1548	2.8175	1.1057	2.1955	3.5306	4.7846	1.7751		3.1115	2.5556	2.6148	3.1654	2.5145	3.0831
H11	4.1567	2.6166	2.8175	2.1548	2.1955	1.1057	4.7846	3.5306	2.5556	3.1115		1.7751	3.0831	2.5145	3.1654	2.6148
H12	4.1567	2.6166	2.8175	2.1548	2.1955	1.1057	4.7846	3.5306	3.1115	2.5556	1.7751		2.5145	3.0831	2.6148	3.1654
H13	5.1189	2.1407	4.2438	1.1098	2.8172	2.1833	6.0186	2.4073	3.1654	2.6148	3.0831	2.5145		1.7930	4.4484	4.7962
H14	5.1189	2.1407	4.2438	1.1098	2.8172	2.1833	6.0186	2.4073	2.6148	3.1654	2.5145	3.0831	1.7930		4.7962	4.4484
H15	2.1407	5.1189	1.1098	4.2438	2.1833	2.8172	2.4073	6.0186	3.0831	2.5145	3.1654	2.6148	4.4484	4.7962		1.7930
H16	2.1407	5.1189	1.1098	4.2438	2.1833	2.8172	2.4073	6.0186	2.5145	3.0831	2.6148	3.1654	4.7962	4.4484	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.815	O1	C3	H15	110.897
O1	C3	H16	110.897	O2	C4	C6	106.815
O2	C4	H13	110.897	O2	C4	H14	110.897
C3	O1	H7	108.967	C3	C5	C6	112.558
C3	C5	H9	108.274	C3	C5	H10	108.274
C4	O2	H8	108.967	C4	C6	C5	112.558
C4	C6	H11	108.274	C4	C6	H12	108.274
C5	C3	H15	110.244	C5	C3	H16	110.244
C5	C6	H11	110.378	C5	C6	H12	110.378
C6	C4	H13	110.244	C6	C4	H14	110.244
C6	C5	H9	110.378	C6	C5	H10	110.378
H9	C5	H10	106.777	H11	C6	H12	106.777
H13	C4	H14	107.767	H15	C3	H16	107.767

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

using model chemistry: BLYP/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
1	O	-0.569
2	O	-0.569
3	C	-0.025
4	C	-0.025
5	C	-0.205
6	C	-0.205
7	H	0.336
8	H	0.336
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.107
14	H	0.107
15	H	0.107
16	H	0.107

<r²>	294.030
(<r²>)^1/2	17.147

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

using model chemistry: BLYP/6-31G

States and conformations

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