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	hartrees
Energy at 0K	-308.576731
Energy at 298.15K	-308.588162
Nuclear repulsion energy	243.728641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3734	3700	0.00
2	A_g	2956	2929	0.00
3	A_g	2884	2858	0.00
4	A_g	1474	1460	0.00
5	A_g	1443	1429	0.00
6	A_g	1412	1399	0.00
7	A_g	1335	1323	0.00
8	A_g	1238	1227	0.00
9	A_g	1050	1041	0.00
10	A_g	1041	1031	0.00
11	A_g	1006	997	0.00
12	A_g	350	347	0.00
13	A_g	329	326	0.00
14	A_u	3014	2986	79.83
15	A_u	2910	2884	107.50
16	A_u	1281	1269	2.04
17	A_u	1174	1163	1.73
18	A_u	915	907	2.61
19	A_u	745	738	1.07
20	A_u	261	259	222.22
21	A_u	89	88	17.33
22	A_u	78	77	1.16
23	B_g	2990	2963	0.00
24	B_g	2911	2885	0.00
25	B_g	1270	1259	0.00
26	B_g	1244	1233	0.00
27	B_g	1137	1127	0.00
28	B_g	798	790	0.00
29	B_g	258	256	0.00
30	B_g	151	149	0.00
31	B_u	3734	3700	32.97
32	B_u	2965	2938	68.16
33	B_u	2884	2858	124.35
34	B_u	1479	1465	5.31
35	B_u	1452	1439	2.73
36	B_u	1414	1401	8.21
37	B_u	1270	1258	87.30
38	B_u	1177	1166	27.84
39	B_u	1037	1028	204.29
40	B_u	975	967	1.41
41	B_u	509	504	38.83
42	B_u	134	132	5.57

Atom	x (Å)	y (Å)	z (Å)
O1	1.518	2.658	0.000
O2	-1.518	-2.658	0.000
C3	1.518	1.227	0.000
C4	-1.518	-1.227	0.000
C5	0.069	0.763	0.000
C6	-0.069	-0.763	0.000
H7	2.445	2.944	0.000
H8	-2.445	-2.944	0.000
H9	-0.430	1.194	0.885
H10	-0.430	1.194	-0.885
H11	0.430	-1.194	0.885
H12	0.430	-1.194	-0.885
H13	-2.036	-0.823	-0.895
H14	-2.036	-0.823	0.895
H15	2.036	0.823	-0.895
H16	2.036	0.823	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1220	1.4313	4.9306	2.3860	3.7708	0.9698	6.8623	2.5931	2.5931	4.0992	4.0992	5.0552	5.0552	2.1061	2.1061
O2	6.1220		4.9306	1.4313	3.7708	2.3860	6.8623	0.9698	4.0992	4.0992	2.5931	2.5931	2.1061	2.1061	5.0552	5.0552
C3	1.4313	4.9306		3.9039	1.5220	2.5449	1.9516	5.7536	2.1406	2.1406	2.7974	2.7974	4.1999	4.1999	1.1100	1.1100
C4	4.9306	1.4313	3.9039		2.5449	1.5220	5.7536	1.9516	2.7974	2.7974	2.1406	2.1406	1.1100	1.1100	4.1999	4.1999
C5	2.3860	3.7708	1.5220	2.5449		1.5313	3.2257	4.4788	1.1039	1.1039	2.1775	2.1775	2.7835	2.7835	2.1623	2.1623
C6	3.7708	2.3860	2.5449	1.5220	1.5313		4.4788	3.2257	2.1775	2.1775	1.1039	1.1039	2.1623	2.1623	2.7835	2.7835
H7	0.9698	6.8623	1.9516	5.7536	3.2257	4.4788		7.6540	3.4806	3.4806	4.6867	4.6867	5.9225	5.9225	2.3382	2.3382
H8	6.8623	0.9698	5.7536	1.9516	4.4788	3.2257	7.6540		4.6867	4.6867	3.4806	3.4806	2.3382	2.3382	5.9225	5.9225
H9	2.5931	4.0992	2.1406	2.7974	1.1039	2.1775	3.4806	4.6867		1.7699	2.5383	3.0944	3.1330	2.5783	3.0645	2.4946
H10	2.5931	4.0992	2.1406	2.7974	1.1039	2.1775	3.4806	4.6867	1.7699		3.0944	2.5383	2.5783	3.1330	2.4946	3.0645
H11	4.0992	2.5931	2.7974	2.1406	2.1775	1.1039	4.6867	3.4806	2.5383	3.0944		1.7699	3.0645	2.4946	3.1330	2.5783
H12	4.0992	2.5931	2.7974	2.1406	2.1775	1.1039	4.6867	3.4806	3.0944	2.5383	1.7699		2.4946	3.0645	2.5783	3.1330
H13	5.0552	2.1061	4.1999	1.1100	2.7835	2.1623	5.9225	2.3382	3.1330	2.5783	3.0645	2.4946		1.7899	4.3929	4.7436
H14	5.0552	2.1061	4.1999	1.1100	2.7835	2.1623	5.9225	2.3382	2.5783	3.1330	2.4946	3.0645	1.7899		4.7436	4.3929
H15	2.1061	5.0552	1.1100	4.1999	2.1623	2.7835	2.3382	5.9225	3.0645	2.4946	3.1330	2.5783	4.3929	4.7436		1.7899
H16	2.1061	5.0552	1.1100	4.1999	2.1623	2.7835	2.3382	5.9225	2.4946	3.0645	2.5783	3.1330	4.7436	4.3929	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.749	O1	C3	H15	111.316
O1	C3	H16	111.316	O2	C4	C6	107.749
O2	C4	H13	111.316	O2	C4	H14	111.316
C3	O1	H7	107.170	C3	C5	C6	112.916
C3	C5	H9	108.160	C3	C5	H10	108.160
C4	O2	H8	107.170	C4	C6	C5	112.916
C4	C6	H11	108.160	C4	C6	H12	108.160
C5	C3	H15	109.489	C5	C3	H16	109.489
C5	C6	H11	110.393	C5	C6	H12	110.393
C6	C4	H13	109.489	C6	C4	H14	109.489
C6	C5	H9	110.393	C6	C5	H10	110.393
H9	C5	H10	106.581	H11	C6	H12	106.581
H13	C4	H14	107.468	H15	C3	H16	107.468

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

using model chemistry: PBEPBE/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	-0.374
2	O	-0.374
3	C	-0.039
4	C	-0.039
5	C	-0.277
6	C	-0.277
7	H	0.232
8	H	0.232
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101

	x	y	z
x	9.104	1.286	0.000
y	1.286	9.348	0.000
z	0.000	0.000	7.126

<r²>	286.946
(<r²>)^1/2	16.939

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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