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	hartrees
Energy at 0K	-308.752442
Energy at 298.15K	-308.763958
Nuclear repulsion energy	252.949644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3629	7.90
2	A	3613	3618	6.15
3	A	3027	3032	35.87
4	A	3006	3011	40.66
5	A	2998	3002	30.42
6	A	2955	2960	27.65
7	A	2943	2947	22.08
8	A	2932	2936	35.60
9	A	2855	2860	133.85
10	A	2845	2849	13.08
11	A	1461	1463	2.77
12	A	1432	1434	4.76
13	A	1424	1426	3.76
14	A	1417	1419	1.14
15	A	1402	1405	8.43
16	A	1372	1374	17.99
17	A	1350	1352	5.93
18	A	1321	1323	6.33
19	A	1282	1284	25.39
20	A	1271	1273	4.55
21	A	1248	1250	29.32
22	A	1210	1212	45.46
23	A	1162	1164	3.09
24	A	1106	1108	7.60
25	A	1081	1083	49.96
26	A	1049	1051	1.93
27	A	1009	1010	90.53
28	A	986	987	14.03
29	A	950	951	9.26
30	A	907	909	10.53
31	A	826	827	16.08
32	A	783	785	7.07
33	A	489	489	15.12
34	A	463	463	6.58
35	A	382	382	5.95
36	A	329	329	7.16
37	A	296	296	97.23
38	A	261	262	82.11
39	A	245	246	0.54
40	A	176	176	3.04
41	A	114	115	5.63
42	A	93	93	6.03

Atom	x (Å)	y (Å)	z (Å)
O1	1.162	1.340	-0.278
H2	2.014	1.717	0.022
O3	-2.694	-0.352	-0.189
H4	-3.450	0.244	-0.014
C5	2.229	-0.871	-0.050
H6	2.282	-0.991	-1.151
H7	3.188	-0.429	0.295
H8	2.140	-1.876	0.412
C9	1.042	0.031	0.335
H10	1.019	0.138	1.449
C11	-0.308	-0.541	-0.129
H12	-0.446	-1.553	0.308
H13	-0.294	-0.660	-1.233
C14	-1.508	0.331	0.260
H15	-1.520	0.480	1.370
H16	-1.401	1.336	-0.208

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9792	4.2124	4.7484	2.4648	2.7290	2.7497	3.4312	1.4504	2.1091	2.3919	3.3610	2.6522	2.9047	3.2632	2.5644
H2	0.9792		5.1477	5.6599	2.5981	2.9637	2.4617	3.6168	1.9719	2.3495	3.2428	4.1021	3.5440	3.7927	3.9795	3.4443
O3	4.2124	5.1477		0.9783	4.9522	5.1089	5.9026	5.1041	3.7920	4.0886	2.3948	2.5971	2.6355	1.4410	2.1220	2.1265
H4	4.7484	5.6599	0.9783		5.7873	5.9732	6.6793	5.9936	4.5106	4.7043	3.2410	3.5154	3.5020	1.9637	2.3872	2.3301
C5	2.4648	2.5981	4.9522	5.7873		1.1091	1.1110	1.1099	1.5393	2.1743	2.5590	2.7832	2.7945	3.9372	4.2297	4.2507
H6	2.7290	2.9637	5.1089	5.9732	1.1091		1.7968	1.8021	2.1888	3.1035	2.8207	3.1448	2.5989	4.2549	4.7931	4.4577
H7	2.7497	2.4617	5.9026	6.6793	1.1110	1.7968		1.7903	2.1951	2.5208	3.5230	3.8033	3.8099	4.7568	4.9133	4.9423
H8	3.4312	3.6168	5.1041	5.9936	1.1099	1.8021	1.7903		2.2018	2.5275	2.8399	2.6078	3.1794	4.2660	4.4565	4.8205
C9	1.4504	1.9719	3.7920	4.5106	1.5393	2.1888	2.1951	2.2018		1.1198	1.5372	2.1727	2.1729	2.5682	2.7989	2.8221
H10	2.1091	2.3495	4.0886	4.7043	2.1743	3.1035	2.5208	2.5275	1.1198		2.1708	2.5112	3.0917	2.7996	2.5632	3.1682
C11	2.3919	3.2428	2.3948	3.2410	2.5590	2.8207	3.5230	2.8399	1.5372	2.1708		1.1106	1.1111	1.5336	2.1811	2.1735
H12	3.3610	4.1021	2.5971	3.5154	2.7832	3.1448	3.8033	2.6078	2.1727	2.5112	1.1106		1.7879	2.1628	2.5320	3.0857
H13	2.6522	3.5440	2.6355	3.5020	2.7945	2.5989	3.8099	3.1794	2.1729	3.0917	1.1111	1.7879		2.1647	3.0949	2.5025
C14	2.9047	3.7927	1.4410	1.9637	3.9372	4.2549	4.7568	4.2660	2.5682	2.7996	1.5336	2.1628	2.1647		1.1196	1.1135
H15	3.2632	3.9795	2.1220	2.3872	4.2297	4.7931	4.9133	4.4565	2.7989	2.5632	2.1811	2.5320	3.0949	1.1196		1.7983
H16	2.5644	3.4443	2.1265	2.3301	4.2507	4.4577	4.9423	4.8205	2.8221	3.1682	2.1735	3.0857	2.5025	1.1135	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.025	O1	C9	H10	109.622
O1	C9	C11	106.339	H2	O1	C9	106.903
O3	C14	C11	107.201	O3	C14	H15	111.314
O3	C14	H16	112.069	H4	O3	C14	106.967
C5	C9	H10	108.678	C5	C9	C11	112.559
H6	C5	H7	108.062	H6	C5	H8	108.604
H6	C5	C9	110.417	H7	C5	H8	107.440
H7	C5	C9	110.805	H8	C5	C9	111.392
C9	C11	H12	109.222	C9	C11	H13	109.207
C9	C11	C14	113.513	H10	C9	C11	108.554
C11	C14	H15	109.595	C11	C14	H16	109.369
H12	C11	H13	107.171	H12	C11	C14	108.708
H13	C11	C14	108.827	H15	C14	H16	107.279

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: BLYP/cc-pVDZ

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	-0.236
2	H	0.126
3	O	-0.243
4	H	0.128
5	C	0.058
6	H	0.011
7	H	-0.012
8	H	0.002
9	C	0.032
10	H	-0.031
11	C	0.064
12	H	-0.009
13	H	-0.003
14	C	0.134
15	H	-0.022
16	H	-0.001

	x	y	z	Total
	0.960	0.817	1.277	1.795
CHELPG
AIM
ESP

	x	y	z
x	9.949	-0.201	0.074
y	-0.201	8.000	0.115
z	0.074	0.115	7.237

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)