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	hartrees
Energy at 0K	-308.831612
Energy at 298.15K	-308.843298
Nuclear repulsion energy	256.227159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3722	33.88
2	A	3896	3708	24.93
3	A	3157	3005	27.88
4	A	3138	2987	31.02
5	A	3133	2982	25.97
6	A	3090	2941	21.19
7	A	3078	2929	19.69
8	A	3060	2912	22.23
9	A	3015	2869	78.04
10	A	2999	2854	37.98
11	A	1534	1460	3.61
12	A	1506	1433	4.95
13	A	1501	1429	6.63
14	A	1489	1417	2.26
15	A	1463	1393	20.01
16	A	1434	1365	13.39
17	A	1417	1349	15.41
18	A	1386	1319	7.87
19	A	1327	1263	9.95
20	A	1324	1261	13.92
21	A	1293	1231	31.28
22	A	1250	1190	61.88
23	A	1222	1163	3.56
24	A	1165	1109	33.93
25	A	1144	1089	44.81
26	A	1100	1047	31.84
27	A	1081	1029	84.17
28	A	1043	993	6.68
29	A	994	946	9.72
30	A	955	909	9.12
31	A	869	827	18.48
32	A	806	767	3.97
33	A	505	480	20.37
34	A	485	462	5.39
35	A	397	378	6.97
36	A	341	324	8.54
37	A	293	279	138.00
38	A	261	249	114.46
39	A	248	236	1.04
40	A	180	171	3.74
41	A	116	110	8.38
42	A	93	89	7.82

Atom	x (Å)	y (Å)	z (Å)
O1	1.162	1.323	-0.261
H2	2.012	1.693	-0.008
O3	-2.667	-0.349	-0.162
H4	-3.422	0.231	-0.035
C5	2.196	-0.868	-0.044
H6	2.250	-0.993	-1.129
H7	3.145	-0.444	0.300
H8	2.091	-1.855	0.416
C9	1.027	0.032	0.328
H10	0.994	0.140	1.425
C11	-0.303	-0.532	-0.143
H12	-0.443	-1.527	0.291
H13	-0.281	-0.649	-1.232
C14	-1.488	0.335	0.239
H15	-1.490	0.503	1.327
H16	-1.408	1.310	-0.254

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9616	4.1788	4.7172	2.4333	2.7025	2.7153	3.3800	1.4260	2.0668	2.3665	3.3177	2.6296	2.8716	3.1976	2.5693
H2	0.9616		5.1075	5.6275	2.5682	2.9204	2.4380	3.5741	1.9603	2.3456	3.2139	4.0608	3.4991	3.7625	3.9322	3.4502
O3	4.1788	5.1075		0.9606	4.8917	5.0518	5.8309	5.0233	3.7455	4.0197	2.3704	2.5565	2.6319	1.4207	2.0801	2.0846
H4	4.7172	5.6275	0.9606		5.7243	5.9044	6.6100	5.9110	4.4680	4.6516	3.2121	3.4737	3.4747	1.9561	2.3787	2.2955
C5	2.4333	2.5682	4.8917	5.7243		1.0935	1.0951	1.0937	1.5216	2.1489	2.5238	2.7410	2.7558	3.8854	4.1647	4.2160
H6	2.7025	2.9204	5.0518	5.9044	1.0935		1.7733	1.7761	2.1608	3.0629	2.7754	3.0909	2.5560	4.1955	4.7174	4.4098
H7	2.7153	2.4380	5.8309	6.6100	1.0951	1.7733		1.7656	2.1711	2.4967	3.4779	3.7487	3.7585	4.6982	4.8410	4.9102
H8	3.3800	3.5741	5.0233	5.9110	1.0937	1.7761	1.7656		2.1678	2.4899	2.7920	2.5583	3.1294	4.1988	4.3830	4.7648
C9	1.4260	1.9603	3.7455	4.4680	1.5216	2.1608	2.1711	2.1678		1.1023	1.5197	2.1436	2.1468	2.5345	2.7485	2.8106
H10	2.0668	2.3456	4.0197	4.6516	2.1489	3.0629	2.4967	2.4899	1.1023		2.1429	2.4762	3.0506	2.7573	2.5124	3.1551
C11	2.3665	3.2139	2.3704	3.2121	2.5238	2.7754	3.4779	2.7920	1.5197	2.1429		1.0952	1.0954	1.5162	2.1537	2.1499
H12	3.3177	4.0608	2.5565	3.4737	2.7410	3.0909	3.7487	2.5583	2.1436	2.4762	1.0952		1.7651	2.1353	2.5081	3.0455
H13	2.6296	3.4991	2.6319	3.4747	2.7558	2.5560	3.7585	3.1294	2.1468	3.0506	1.0954	1.7651		2.1420	3.0555	2.4627
C14	2.8716	3.7625	1.4207	1.9561	3.8854	4.1955	4.6982	4.1988	2.5345	2.7573	1.5162	2.1353	2.1420		1.1005	1.0955
H15	3.1976	3.9322	2.0801	2.3787	4.1647	4.7174	4.8410	4.3830	2.7485	2.5124	2.1537	2.5081	3.0555	1.1005		1.7762
H16	2.5693	3.4502	2.0846	2.2955	4.2160	4.4098	4.9102	4.7648	2.8106	3.1551	2.1499	3.0455	2.4627	1.0955	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.243	O1	C9	H10	108.991
O1	C9	C11	106.864	H2	O1	C9	108.819
O3	C14	C11	107.588	O3	C14	H15	110.543
O3	C14	H16	111.226	H4	O3	C14	108.929
C5	C9	H10	108.912	C5	C9	C11	112.167
H6	C5	H7	108.236	H6	C5	H8	108.592
H6	C5	C9	110.364	H7	C5	H8	107.540
H7	C5	C9	111.086	H8	C5	C9	110.916
C9	C11	H12	109.041	C9	C11	H13	109.285
C9	C11	C14	113.195	H10	C9	C11	108.578
C11	C14	H15	109.765	C11	C14	H16	109.761
H12	C11	H13	107.366	H12	C11	C14	108.637
H13	C11	C14	109.150	H15	C14	H16	107.958

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.507
2	H	0.350
3	O	-0.531
4	H	0.354
5	C	-0.601
6	H	0.186
7	H	0.156
8	H	0.172
9	C	0.078
10	H	0.139
11	C	-0.284
12	H	0.175
13	H	0.187
14	C	-0.180
15	H	0.137
16	H	0.169

	x	y	z	Total
	1.342	0.792	1.492	2.157
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>	223.416
(<r²>)^1/2	14.947

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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