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	hartrees
Energy at 0K	-308.856212
Energy at 298.15K	-308.867903
Nuclear repulsion energy	255.992035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3733	33.98
2	A	3879	3718	23.83
3	A	3148	3016	31.48
4	A	3130	3000	32.45
5	A	3125	2995	25.94
6	A	3083	2954	18.40
7	A	3070	2942	21.42
8	A	3050	2923	19.92
9	A	3010	2885	72.76
10	A	2994	2869	34.54
11	A	1508	1445	3.08
12	A	1482	1420	7.20
13	A	1472	1411	4.63
14	A	1466	1405	2.92
15	A	1450	1389	15.96
16	A	1422	1362	14.46
17	A	1394	1335	14.33
18	A	1367	1310	2.85
19	A	1316	1261	34.88
20	A	1313	1259	3.47
21	A	1288	1235	33.89
22	A	1249	1197	38.85
23	A	1213	1163	2.10
24	A	1155	1107	47.74
25	A	1140	1093	26.38
26	A	1100	1054	17.05
27	A	1080	1035	90.39
28	A	1044	1000	5.85
29	A	985	944	9.13
30	A	948	908	8.26
31	A	865	829	17.51
32	A	798	765	3.64
33	A	501	481	18.84
34	A	483	462	4.28
35	A	395	378	5.17
36	A	340	326	7.36
37	A	288	276	139.23
38	A	279	268	65.08
39	A	240	230	0.65
40	A	180	172	3.36
41	A	112	108	6.72
42	A	88	85	7.84

Atom	x (Å)	y (Å)	z (Å)
O1	1.172	1.325	-0.262
H2	2.029	1.679	-0.013
O3	-2.670	-0.346	-0.168
H4	-3.424	0.224	-0.004
C5	2.192	-0.874	-0.038
H6	2.251	-1.006	-1.126
H7	3.143	-0.447	0.310
H8	2.080	-1.860	0.430
C9	1.026	0.031	0.325
H10	0.988	0.139	1.425
C11	-0.304	-0.524	-0.153
H12	-0.442	-1.530	0.267
H13	-0.282	-0.626	-1.247
C14	-1.489	0.332	0.246
H15	-1.492	0.479	1.341
H16	-1.415	1.321	-0.228

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9607	4.1899	4.7329	2.4343	2.7097	2.7118	3.3835	1.4281	2.0701	2.3687	3.3219	2.6242	2.8851	3.2215	2.5865
H2	0.9607		5.1188	5.6442	2.5576	2.9144	2.4213	3.5665	1.9581	2.3493	3.2123	4.0597	3.4891	3.7762	3.9583	3.4692
O3	4.1899	5.1188		0.9597	4.8920	5.0558	5.8331	5.0209	3.7474	4.0189	2.3720	2.5606	2.6349	1.4229	2.0840	2.0870
H4	4.7329	5.6442	0.9597		5.7227	5.9140	6.6089	5.9015	4.4665	4.6386	3.2118	3.4710	3.4843	1.9542	2.3680	2.3002
C5	2.4343	2.5576	4.8920	5.7227		1.0973	1.0988	1.0975	1.5203	2.1486	2.5235	2.7313	2.7646	3.8840	4.1592	4.2262
H6	2.7097	2.9144	5.0558	5.9140	1.0973		1.7804	1.7834	2.1636	3.0678	2.7761	3.0760	2.5638	4.2021	4.7212	4.4331
H7	2.7118	2.4213	5.8331	6.6089	1.0988	1.7804		1.7721	2.1705	2.4962	3.4792	3.7449	3.7663	4.6975	4.8372	4.9180
H8	3.3835	3.5665	5.0209	5.9015	1.0975	1.7834	1.7721		2.1678	2.4857	2.7945	2.5482	3.1487	4.1924	4.3649	4.7710
C9	1.4281	1.9581	3.7474	4.4665	1.5203	2.1636	2.1705	2.1678		1.1056	1.5190	2.1439	2.1478	2.5341	2.7511	2.8151
H10	2.0701	2.3493	4.0189	4.6386	2.1486	3.0678	2.4962	2.4857	1.1056		2.1448	2.4848	3.0553	2.7499	2.5041	3.1466
C11	2.3687	3.2123	2.3720	3.2118	2.5235	2.7761	3.4792	2.7945	1.5190	2.1448		1.0986	1.0987	1.5152	2.1552	2.1547
H12	3.3219	4.0597	2.5606	3.4710	2.7313	3.0760	3.7449	2.5482	2.1439	2.4848	1.0986		1.7703	2.1369	2.5083	3.0530
H13	2.6242	3.4891	2.6349	3.4843	2.7646	2.5638	3.7663	3.1487	2.1478	3.0553	1.0987	1.7703		2.1454	3.0620	2.4715
C14	2.8851	3.7762	1.4229	1.9542	3.8840	4.2021	4.6975	4.1924	2.5341	2.7499	1.5152	2.1369	2.1454		1.1040	1.0992
H15	3.2215	3.9583	2.0840	2.3680	4.1592	4.7212	4.8372	4.3649	2.7511	2.5041	2.1552	2.5083	3.0620	1.1040		1.7822
H16	2.5865	3.4692	2.0870	2.3002	4.2262	4.4331	4.9180	4.7710	2.8151	3.1466	2.1547	3.0530	2.4715	1.0992	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.268	O1	C9	H10	108.912
O1	C9	C11	106.937	H2	O1	C9	108.518
O3	C14	C11	107.624	O3	C14	H15	110.484
O3	C14	H16	111.029	H4	O3	C14	108.647
C5	C9	H10	108.794	C5	C9	C11	112.257
H6	C5	H7	108.334	H6	C5	H8	108.691
H6	C5	C9	110.453	H7	C5	H8	107.585
H7	C5	C9	110.912	H8	C5	C9	110.769
C9	C11	H12	108.922	C9	C11	H13	109.211
C9	C11	C14	113.269	H10	C9	C11	108.587
C11	C14	H15	109.743	C11	C14	H16	109.983
H12	C11	H13	107.352	H12	C11	C14	108.630
H13	C11	C14	109.285	H15	C14	H16	107.980

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

using model chemistry: mPW1PW91/aug-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	-0.606
2	H	0.109
3	O	-0.537
4	H	0.128
5	C	0.423
6	H	-0.044
7	H	-0.168
8	H	-0.100
9	C	0.715
10	H	-0.352
11	C	0.384
12	H	-0.217
13	H	-0.233
14	C	1.024
15	H	-0.288
16	H	-0.238

	x	y	z	Total
	1.235	0.635	1.416	1.983
CHELPG
AIM
ESP

	x	y	z
x	10.653	-0.142	0.020
y	-0.142	8.885	0.101
z	0.020	0.101	8.173

<r²>	223.864
(<r²>)^1/2	14.962

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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