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	hartrees
Energy at 0K	-308.792429
Energy at 298.15K	-308.804171
Nuclear repulsion energy	256.449300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3634	17.92
2	A	3817	3619	13.60
3	A	3165	3001	29.93
4	A	3143	2980	33.18
5	A	3137	2975	29.01
6	A	3086	2927	27.48
7	A	3081	2922	25.10
8	A	3069	2910	21.17
9	A	3007	2852	97.00
10	A	2994	2839	32.66
11	A	1563	1483	3.62
12	A	1532	1453	4.39
13	A	1527	1448	4.88
14	A	1514	1436	1.96
15	A	1489	1412	15.08
16	A	1460	1385	16.84
17	A	1438	1364	13.07
18	A	1407	1334	6.97
19	A	1348	1278	38.51
20	A	1341	1272	3.39
21	A	1314	1246	34.82
22	A	1271	1205	59.62
23	A	1235	1171	4.05
24	A	1182	1121	37.45
25	A	1157	1097	38.15
26	A	1117	1059	29.50
27	A	1094	1038	68.53
28	A	1053	999	9.86
29	A	1003	951	7.23
30	A	964	915	7.96
31	A	877	832	14.94
32	A	813	771	3.98
33	A	507	481	19.08
34	A	485	460	5.99
35	A	397	377	7.76
36	A	341	323	8.88
37	A	310	294	133.62
38	A	283	268	105.51
39	A	252	239	1.01
40	A	180	171	3.77
41	A	118	112	7.04
42	A	94	89	6.89

Atom	x (Å)	y (Å)	z (Å)
O1	1.153	1.319	-0.268
H2	1.992	1.697	0.023
O3	-2.662	-0.350	-0.167
H4	-3.411	0.237	-0.016
C5	2.198	-0.862	-0.046
H6	2.248	-0.984	-1.132
H7	3.147	-0.430	0.293
H8	2.103	-1.851	0.413
C9	1.027	0.035	0.330
H10	0.997	0.140	1.428
C11	-0.303	-0.536	-0.135
H12	-0.443	-1.529	0.306
H13	-0.281	-0.663	-1.223
C14	-1.489	0.333	0.237
H15	-1.489	0.511	1.325
H16	-1.397	1.308	-0.256

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9653	4.1653	4.6973	2.4289	2.6921	2.7115	3.3790	1.4220	2.0711	2.3621	3.3153	2.6266	2.8650	3.1891	2.5502
H2	0.9653		5.0879	5.5971	2.5680	2.9299	2.4353	3.5709	1.9461	2.3207	3.2061	4.0521	3.5060	3.7451	3.9012	3.4232
O3	4.1653	5.0879		0.9642	4.8884	5.0431	5.8278	5.0294	3.7416	4.0210	2.3664	2.5563	2.6228	1.4160	2.0842	2.0874
H4	4.6973	5.5971	0.9642		5.7162	5.8954	6.5996	5.9124	4.4559	4.6395	3.2053	3.4688	3.4731	1.9411	2.3599	2.2934
C5	2.4289	2.5680	4.8884	5.7162		1.0940	1.0962	1.0943	1.5225	2.1491	2.5238	2.7472	2.7524	3.8863	4.1668	4.2050
H6	2.6921	2.9299	5.0431	5.8954	1.0940		1.7733	1.7773	2.1595	3.0623	2.7745	3.0991	2.5509	4.1915	4.7152	4.3935
H7	2.7115	2.4353	5.8278	6.5996	1.0962	1.7733		1.7672	2.1714	2.4978	3.4782	3.7552	3.7562	4.6991	4.8425	4.8966
H8	3.3790	3.5709	5.0294	5.9124	1.0943	1.7773	1.7672		2.1734	2.4940	2.7963	2.5693	3.1267	4.2078	4.3954	4.7627
C9	1.4220	1.9461	3.7416	4.4559	1.5225	2.1595	2.1714	2.1734		1.1035	1.5199	2.1468	2.1471	2.5350	2.7472	2.8000
H10	2.0711	2.3207	4.0210	4.6395	2.1491	3.0623	2.4978	2.4940	1.1035		2.1422	2.4738	3.0507	2.7629	2.5155	3.1515
C11	2.3621	3.2061	2.3664	3.2053	2.5238	2.7745	3.4782	2.7963	1.5199	2.1422		1.0956	1.0957	1.5168	2.1534	2.1480
H12	3.3153	4.0521	2.5563	3.4688	2.7472	3.0991	3.7552	2.5693	2.1468	2.4738	1.0956		1.7649	2.1366	2.5094	3.0458
H13	2.6266	3.5060	2.6228	3.4731	2.7524	2.5509	3.7562	3.1267	2.1471	3.0507	1.0957	1.7649		2.1407	3.0548	2.4626
C14	2.8650	3.7451	1.4160	1.9411	3.8863	4.1915	4.6991	4.2078	2.5350	2.7629	1.5168	2.1366	2.1407		1.1025	1.0971
H15	3.1891	3.9012	2.0842	2.3599	4.1668	4.7152	4.8425	4.3954	2.7472	2.5155	2.1534	2.5094	3.0548	1.1025		1.7733
H16	2.5502	3.4232	2.0874	2.2934	4.2050	4.3935	4.8966	4.7627	2.8000	3.1515	2.1480	3.0458	2.4626	1.0971	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.115	O1	C9	H10	109.541
O1	C9	C11	106.773	H2	O1	C9	107.674
O3	C14	C11	107.534	O3	C14	H15	111.087
O3	C14	H16	111.695	H4	O3	C14	107.763
C5	C9	H10	108.800	C5	C9	C11	112.106
H6	C5	H7	108.128	H6	C5	H8	108.617
H6	C5	C9	110.171	H7	C5	H8	107.569
H7	C5	C9	110.986	H8	C5	C9	111.261
C9	C11	H12	109.257	C9	C11	H13	109.274
C9	C11	C14	113.185	H10	C9	C11	108.443
C11	C14	H15	109.585	C11	C14	H16	109.475
H12	C11	H13	107.299	H12	C11	C14	108.671
H13	C11	C14	108.986	H15	C14	H16	107.455

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

using model chemistry: mPW1PW91/6-31G*

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	-0.639
2	H	0.405
3	O	-0.641
4	H	0.407
5	C	-0.534
6	H	0.184
7	H	0.159
8	H	0.173
9	C	0.089
10	H	0.140
11	C	-0.329
12	H	0.175
13	H	0.183
14	C	-0.079
15	H	0.135
16	H	0.171

	x	y	z	Total
	1.162	0.884	1.394	2.019
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	222.187
(<r²>)^1/2	14.906

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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