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	hartrees
Energy at 0K	-308.761428
Energy at 298.15K	-308.772784
Nuclear repulsion energy	242.479628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3672	3652	0.00
2	A_g	2946	2930	0.00
3	A_g	2872	2857	0.00
4	A_g	1486	1478	0.00
5	A_g	1453	1445	0.00
6	A_g	1416	1408	0.00
7	A_g	1336	1329	0.00
8	A_g	1237	1230	0.00
9	A_g	1034	1028	0.00
10	A_g	1017	1012	0.00
11	A_g	983	978	0.00
12	A_g	348	346	0.00
13	A_g	325	323	0.00
14	A_u	3000	2983	84.66
15	A_u	2892	2876	110.97
16	A_u	1283	1276	1.69
17	A_u	1177	1170	2.36
18	A_u	918	913	1.96
19	A_u	738	734	0.49
20	A_u	252	251	193.75
21	A_u	92	91	13.42
22	A_u	77	76	2.92
23	B_g	2975	2958	0.00
24	B_g	2894	2878	0.00
25	B_g	1275	1268	0.00
26	B_g	1245	1238	0.00
27	B_g	1145	1139	0.00
28	B_g	793	789	0.00
29	B_g	250	249	0.00
30	B_g	145	144	0.00
31	B_u	3672	3652	15.41
32	B_u	2955	2939	67.28
33	B_u	2872	2857	114.81
34	B_u	1492	1484	4.60
35	B_u	1463	1455	1.77
36	B_u	1421	1413	19.61
37	B_u	1277	1270	59.79
38	B_u	1178	1172	41.17
39	B_u	1014	1009	194.43
40	B_u	950	945	0.55
41	B_u	504	501	34.45
42	B_u	135	134	4.40

Atom	x (Å)	y (Å)	z (Å)
O1	1.529	2.673	0.000
O2	-1.529	-2.673	0.000
C3	1.529	1.235	0.000
C4	-1.529	-1.235	0.000
C5	0.068	0.768	0.000
C6	-0.068	-0.768	0.000
H7	2.457	2.964	0.000
H8	-2.457	-2.964	0.000
H9	-0.434	1.198	0.884
H10	-0.434	1.198	-0.884
H11	0.434	-1.198	0.884
H12	0.434	-1.198	-0.884
H13	-2.051	-0.833	-0.893
H14	-2.051	-0.833	0.893
H15	2.051	0.833	-0.893
H16	2.051	0.833	0.893

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1582	1.4372	4.9624	2.4006	3.7931	0.9723	6.9035	2.6096	2.6096	4.1185	4.1185	5.0898	5.0898	2.1108	2.1108
O2	6.1582		4.9624	1.4372	3.7931	2.4006	6.9035	0.9723	4.1185	4.1185	2.6096	2.6096	2.1108	2.1108	5.0898	5.0898
C3	1.4372	4.9624		3.9316	1.5341	2.5620	1.9617	5.7898	2.1532	2.1532	2.8112	2.8112	4.2303	4.2303	1.1103	1.1103
C4	4.9624	1.4372	3.9316		2.5620	1.5341	5.7898	1.9617	2.8112	2.8112	2.1532	2.1532	1.1103	1.1103	4.2303	4.2303
C5	2.4006	3.7931	1.5341	2.5620		1.5417	3.2449	4.5056	1.1040	1.1040	2.1863	2.1863	2.8021	2.8021	2.1762	2.1762
C6	3.7931	2.4006	2.5620	1.5341	1.5417		4.5056	3.2449	2.1863	2.1863	1.1040	1.1040	2.1762	2.1762	2.8021	2.8021
H7	0.9723	6.9035	1.9617	5.7898	3.2449	4.5056		7.6995	3.5009	3.5009	4.7112	4.7112	5.9613	5.9613	2.3460	2.3460
H8	6.9035	0.9723	5.7898	1.9617	4.5056	3.2449	7.6995		4.7112	4.7112	3.5009	3.5009	2.3460	2.3460	5.9613	5.9613
H9	2.6096	4.1185	2.1532	2.8112	1.1040	2.1863	3.5009	4.7112		1.7689	2.5479	3.1017	3.1465	2.5963	3.0772	2.5119
H10	2.6096	4.1185	2.1532	2.8112	1.1040	2.1863	3.5009	4.7112	1.7689		3.1017	2.5479	2.5963	3.1465	2.5119	3.0772
H11	4.1185	2.6096	2.8112	2.1532	2.1863	1.1040	4.7112	3.5009	2.5479	3.1017		1.7689	3.0772	2.5119	3.1465	2.5963
H12	4.1185	2.6096	2.8112	2.1532	2.1863	1.1040	4.7112	3.5009	3.1017	2.5479	1.7689		2.5119	3.0772	2.5963	3.1465
H13	5.0898	2.1108	4.2303	1.1103	2.8021	2.1762	5.9613	2.3460	3.1465	2.5963	3.0772	2.5119		1.7862	4.4281	4.7748
H14	5.0898	2.1108	4.2303	1.1103	2.8021	2.1762	5.9613	2.3460	2.5963	3.1465	2.5119	3.0772	1.7862		4.7748	4.4281
H15	2.1108	5.0898	1.1103	4.2303	2.1762	2.8021	2.3460	5.9613	3.0772	2.5119	3.1465	2.5963	4.4281	4.7748		1.7862
H16	2.1108	5.0898	1.1103	4.2303	2.1762	2.8021	2.3460	5.9613	2.5119	3.0772	2.5963	3.1465	4.7748	4.4281	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.747	O1	C3	H15	111.264
O1	C3	H16	111.264	O2	C4	C6	107.747
O2	C4	H13	111.264	O2	C4	H14	111.264
C3	O1	H7	107.438	C3	C5	C6	112.809
C3	C5	H9	108.308	C3	C5	H10	108.308
C4	O2	H8	107.438	C4	C6	C5	112.809
C4	C6	H11	108.308	C4	C6	H12	108.308
C5	C3	H15	109.730	C5	C3	H16	109.730
C5	C6	H11	110.357	C5	C6	H12	110.357
C6	C4	H13	109.730	C6	C4	H14	109.730
C6	C5	H9	110.357	C6	C5	H10	110.357
H9	C5	H10	106.470	H11	C6	H12	106.470
H13	C4	H14	107.107	H15	C3	H16	107.107

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.374
2	O	-0.374
3	C	-0.081
4	C	-0.081
5	C	-0.127
6	C	-0.127
7	H	0.266
8	H	0.266
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070

	x	y	z
x	8.723	1.416	0.000
y	1.416	9.145	0.000
z	0.000	0.000	6.906

<r²>	289.966
(<r²>)^1/2	17.028

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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