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	hartrees
Energy at 0K	-308.826368
Energy at 298.15K	-308.838043
Nuclear repulsion energy	245.267398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3826	3683	0.00
2	A_g	3033	2920	0.00
3	A_g	2973	2863	0.00
4	A_g	1537	1480	0.00
5	A_g	1501	1445	0.00
6	A_g	1475	1420	0.00
7	A_g	1394	1342	0.00
8	A_g	1281	1233	0.00
9	A_g	1096	1055	0.00
10	A_g	1077	1037	0.00
11	A_g	1047	1008	0.00
12	A_g	361	348	0.00
13	A_g	339	327	0.00
14	A_u	3092	2976	98.20
15	A_u	3001	2889	110.78
16	A_u	1337	1287	1.83
17	A_u	1228	1182	3.27
18	A_u	955	919	3.39
19	A_u	760	731	0.86
20	A_u	302	291	281.57
21	A_u	97	93	18.67
22	A_u	79	76	2.20
23	B_g	3067	2952	0.00
24	B_g	3002	2890	0.00
25	B_g	1331	1282	0.00
26	B_g	1298	1249	0.00
27	B_g	1181	1137	0.00
28	B_g	821	791	0.00
29	B_g	298	287	0.00
30	B_g	156	150	0.00
31	B_u	3826	3683	21.34
32	B_u	3042	2928	78.52
33	B_u	2973	2862	127.77
34	B_u	1541	1483	6.29
35	B_u	1510	1454	4.03
36	B_u	1474	1419	7.76
37	B_u	1321	1271	106.14
38	B_u	1219	1174	47.02
39	B_u	1090	1050	206.04
40	B_u	1006	969	1.82
41	B_u	524	504	43.16
42	B_u	136	131	7.08

Atom	x (Å)	y (Å)	z (Å)
O1	1.274	2.763	0.000
O2	-1.274	-2.763	0.000
C3	1.395	1.350	0.000
C4	-1.395	-1.350	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.156	3.144	0.000
H8	-2.156	-3.144	0.000
H9	-0.532	1.147	0.878
H10	-0.532	1.147	-0.878
H11	0.532	-1.147	0.878
H12	0.532	-1.147	-0.878
H13	-1.947	-1.002	-0.888
H14	-1.947	-1.002	0.888
H15	1.947	1.002	-0.888
H16	1.947	1.002	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0848	1.4179	4.9033	2.3717	3.7482	0.9611	6.8304	2.5779	2.5779	4.0750	4.0750	5.0332	5.0332	2.0838	2.0838
O2	6.0848		4.9033	1.4179	3.7482	2.3717	6.8304	0.9611	4.0750	4.0750	2.5779	2.5779	2.0838	2.0838	5.0332	5.0332
C3	1.4179	4.9033		3.8835	1.5143	2.5318	1.9483	5.7281	2.1282	2.1282	2.7840	2.7840	4.1822	4.1822	1.1014	1.1014
C4	4.9033	1.4179	3.8835		2.5318	1.5143	5.7281	1.9483	2.7840	2.7840	2.1282	2.1282	1.1014	1.1014	4.1822	4.1822
C5	2.3717	3.7482	1.5143	2.5318		1.5245	3.2126	4.4617	1.0965	1.0965	2.1676	2.1676	2.7730	2.7730	2.1529	2.1529
C6	3.7482	2.3717	2.5318	1.5143	1.5245		4.4617	3.2126	2.1676	2.1676	1.0965	1.0965	2.1529	2.1529	2.7730	2.7730
H7	0.9611	6.8304	1.9483	5.7281	3.2126	4.4617		7.6244	3.4624	3.4624	4.6708	4.6708	5.8999	5.8999	2.3281	2.3281
H8	6.8304	0.9611	5.7281	1.9483	4.4617	3.2126	7.6244		4.6708	4.6708	3.4624	3.4624	2.3281	2.3281	5.8999	5.8999
H9	2.5779	4.0750	2.1282	2.7840	1.0965	2.1676	3.4624	4.6708		1.7561	2.5285	3.0785	3.1199	2.5723	3.0471	2.4835
H10	2.5779	4.0750	2.1282	2.7840	1.0965	2.1676	3.4624	4.6708	1.7561		3.0785	2.5285	2.5723	3.1199	2.4835	3.0471
H11	4.0750	2.5779	2.7840	2.1282	2.1676	1.0965	4.6708	3.4624	2.5285	3.0785		1.7561	3.0471	2.4835	3.1199	2.5723
H12	4.0750	2.5779	2.7840	2.1282	2.1676	1.0965	4.6708	3.4624	3.0785	2.5285	1.7561		2.4835	3.0471	2.5723	3.1199
H13	5.0332	2.0838	4.1822	1.1014	2.7730	2.1529	5.8999	2.3281	3.1199	2.5723	3.0471	2.4835		1.7751	4.3789	4.7250
H14	5.0332	2.0838	4.1822	1.1014	2.7730	2.1529	5.8999	2.3281	2.5723	3.1199	2.4835	3.0471	1.7751		4.7250	4.3789
H15	2.0838	5.0332	1.1014	4.1822	2.1529	2.7730	2.3281	5.8999	3.0471	2.4835	3.1199	2.5723	4.3789	4.7250		1.7751
H16	2.0838	5.0332	1.1014	4.1822	2.1529	2.7730	2.3281	5.8999	2.4835	3.0471	2.5723	3.1199	4.7250	4.3789	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.926	O1	C3	H15	110.986
O1	C3	H16	110.986	O2	C4	C6	107.926
O2	C4	H13	110.986	O2	C4	H14	110.986
C3	O1	H7	108.431	C3	C5	C6	112.851
C3	C5	H9	108.140	C3	C5	H10	108.140
C4	O2	H8	108.431	C4	C6	C5	112.851
C4	C6	H11	108.140	C4	C6	H12	108.140
C5	C3	H15	109.782	C5	C3	H16	109.782
C5	C6	H11	110.525	C5	C6	H12	110.525
C6	C4	H13	109.782	C6	C4	H14	109.782
C6	C5	H9	110.525	C6	C5	H10	110.525
H9	C5	H10	106.410	H11	C6	H12	106.410
H13	C4	H14	107.381	H15	C3	H16	107.381

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

using model chemistry: B3PW91/6-311G*

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
1	O	-0.577
2	O	-0.577
3	C	-0.172
4	C	-0.172
5	C	-0.467
6	C	-0.467
7	H	0.390
8	H	0.390
9	H	0.223
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190

<r²>	283.826
(<r²>)^1/2	16.847

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

using model chemistry: B3PW91/6-311G*

States and conformations

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