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	hartrees
Energy at 0K	-308.818002
Energy at 298.15K	-308.829812
HF Energy	-308.818002
Nuclear repulsion energy	255.982821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3933	3746	35.94
2	A	3922	3736	26.69
3	A	3149	3000	32.27
4	A	3130	2982	34.12
5	A	3127	2979	27.87
6	A	3086	2940	23.08
7	A	3071	2925	19.39
8	A	3052	2907	23.53
9	A	3012	2870	81.33
10	A	2998	2856	38.97
11	A	1547	1474	3.27
12	A	1514	1442	5.93
13	A	1504	1433	5.22
14	A	1500	1429	2.79
15	A	1468	1398	21.88
16	A	1438	1370	10.58
17	A	1429	1361	16.40
18	A	1397	1331	8.66
19	A	1333	1270	11.00
20	A	1329	1266	12.58
21	A	1297	1236	36.17
22	A	1254	1194	63.78
23	A	1229	1171	3.76
24	A	1175	1119	32.44
25	A	1150	1096	45.40
26	A	1106	1054	37.78
27	A	1084	1033	76.18
28	A	1043	993	8.69
29	A	1002	955	8.62
30	A	963	917	9.23
31	A	874	832	17.91
32	A	822	783	4.97
33	A	514	490	20.03
34	A	493	469	6.22
35	A	406	387	7.05
36	A	346	329	4.16
37	A	296	282	133.92
38	A	263	251	13.58
39	A	250	238	109.80
40	A	186	177	3.95
41	A	131	125	16.64
42	A	101	96	4.36

Atom	x (Å)	y (Å)	z (Å)
O1	1.178	1.324	-0.262
H2	2.013	1.706	0.024
O3	-2.680	-0.348	-0.156
H4	-3.436	0.226	-0.010
C5	2.202	-0.874	-0.041
H6	2.257	-0.997	-1.127
H7	3.151	-0.450	0.306
H8	2.090	-1.860	0.419
C9	1.030	0.029	0.327
H10	0.996	0.144	1.423
C11	-0.306	-0.533	-0.146
H12	-0.452	-1.525	0.296
H13	-0.280	-0.659	-1.235
C14	-1.494	0.339	0.229
H15	-1.496	0.522	1.315
H16	-1.421	1.308	-0.277

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9617	4.2063	4.7498	2.4350	2.7021	2.7138	3.3818	1.4306	2.0654	2.3800	3.3298	2.6468	2.8894	3.2068	2.5989
H2	0.9617		5.1260	5.6468	2.5870	2.9477	2.4537	3.5882	1.9668	2.3299	3.2275	4.0728	3.5264	3.7690	3.9222	3.4700
O3	4.2063	5.1260		0.9608	4.9117	5.0734	5.8505	5.0368	3.7602	4.0313	2.3814	2.5595	2.6493	1.4245	2.0793	2.0842
H4	4.7498	5.6468	0.9608		5.7448	5.9295	6.6298	5.9226	4.4832	4.6594	3.2241	3.4732	3.4990	1.9607	2.3683	2.3031
C5	2.4350	2.5870	4.9117	5.7448		1.0944	1.0960	1.0943	1.5249	2.1525	2.5331	2.7540	2.7627	3.8991	4.1789	4.2358
H6	2.7021	2.9477	5.0734	5.9295	1.0944		1.7756	1.7791	2.1620	3.0650	2.7833	3.1059	2.5621	4.2065	4.7284	4.4231
H7	2.7138	2.4537	5.8505	6.6298	1.0960	1.7756		1.7686	2.1750	2.4988	3.4875	3.7607	3.7674	4.7121	4.8539	4.9331
H8	3.3818	3.5882	5.0368	5.9226	1.0943	1.7791	1.7686		2.1684	2.4938	2.7966	2.5674	3.1300	4.2090	4.3970	4.7800
C9	1.4306	1.9668	3.7602	4.4832	1.5249	2.1620	2.1750	2.1684		1.1023	1.5245	2.1479	2.1516	2.5443	2.7566	2.8296
H10	2.0654	2.3299	4.0313	4.6594	2.1525	3.0650	2.4988	2.4938	1.1023		2.1484	2.4807	3.0557	2.7681	2.5232	3.1763
C11	2.3800	3.2275	2.3814	3.2241	2.5331	2.7833	3.4875	2.7966	1.5245	2.1484		1.0959	1.0961	1.5208	2.1597	2.1563
H12	3.3298	4.0728	2.5595	3.4732	2.7540	3.1059	3.7607	2.5674	2.1479	2.4807	1.0959		1.7671	2.1363	2.5130	3.0483
H13	2.6468	3.5264	2.6493	3.4990	2.7627	2.5621	3.7674	3.1300	2.1516	3.0557	1.0961	1.7671		2.1477	3.0617	2.4672
C14	2.8894	3.7690	1.4245	1.9607	3.8991	4.2065	4.7121	4.2090	2.5443	2.7681	1.5208	2.1363	2.1477		1.1010	1.0956
H15	3.2068	3.9222	2.0793	2.3683	4.1789	4.7284	4.8539	4.3970	2.7566	2.5232	2.1597	2.5130	3.0617	1.1010		1.7778
H16	2.5989	3.4700	2.0842	2.3031	4.2358	4.4231	4.9331	4.7800	2.8296	3.1763	2.1563	3.0483	2.4672	1.0956	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.917	O1	C9	H10	108.569
O1	C9	C11	107.253	H2	O1	C9	109.025
O3	C14	C11	107.866	O3	C14	H15	110.175
O3	C14	H16	110.914	H4	O3	C14	109.022
C5	C9	H10	108.973	C5	C9	C11	112.346
H6	C5	H7	108.319	H6	C5	H8	108.748
H6	C5	C9	110.184	H7	C5	H8	107.699
H7	C5	C9	111.115	H8	C5	C9	110.687
C9	C11	H12	109.008	C9	C11	H13	109.289
C9	C11	C14	113.338	H10	C9	C11	108.687
C11	C14	H15	109.885	C11	C14	H16	109.944
H12	C11	H13	107.443	H12	C11	C14	108.359
H13	C11	C14	109.234	H15	C14	H16	108.059

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

using model chemistry: wB97X-D/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	-0.535
2	H	0.352
3	O	-0.553
4	H	0.355
5	C	-0.546
6	H	0.175
7	H	0.145
8	H	0.161
9	C	0.106
10	H	0.125
11	C	-0.297
12	H	0.162
13	H	0.174
14	C	-0.106
15	H	0.124
16	H	0.158

	x	y	z	Total
	1.366	0.808	1.536	2.208
CHELPG
AIM
ESP

	x	y	z
x	9.547	-0.076	0.044
y	-0.076	8.146	0.068
z	0.044	0.068	7.606

<r²>	223.789
(<r²>)^1/2	14.960

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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