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	hartrees
Energy at 0K	-307.174646
Energy at 298.15K	-307.186374
Nuclear repulsion energy	254.095896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3352	1.95
2	A	3473	3351	1.75
3	A	3134	3024	43.41
4	A	3124	3014	9.58
5	A	3106	2997	28.09
6	A	3079	2971	20.73
7	A	3071	2963	15.10
8	A	3046	2939	19.52
9	A	2984	2879	100.65
10	A	2975	2871	16.76
11	A	1597	1541	3.77
12	A	1564	1509	4.63
13	A	1559	1505	8.12
14	A	1543	1489	2.27
15	A	1471	1419	0.51
16	A	1457	1406	4.26
17	A	1439	1388	23.38
18	A	1399	1350	8.09
19	A	1364	1316	11.31
20	A	1354	1307	4.87
21	A	1312	1266	32.55
22	A	1268	1223	50.83
23	A	1215	1173	7.14
24	A	1161	1121	6.57
25	A	1127	1088	43.98
26	A	1089	1051	4.55
27	A	1021	985	68.57
28	A	1016	981	1.52
29	A	996	961	22.87
30	A	948	915	16.12
31	A	858	828	8.74
32	A	824	795	13.43
33	A	491	474	21.17
34	A	461	445	1.81
35	A	385	372	12.15
36	A	335	323	4.70
37	A	313	302	146.92
38	A	280	270	107.86
39	A	249	240	0.04
40	A	185	178	6.86
41	A	123	119	8.08
42	A	101	97	7.31

Atom	x (Å)	y (Å)	z (Å)
O1	1.086	1.341	-0.279
H2	1.936	1.778	-0.001
O3	-2.669	-0.354	-0.207
H4	-3.438	0.265	-0.085
C5	2.235	-0.839	-0.083
H6	2.245	-0.905	-1.175
H7	3.180	-0.390	0.249
H8	2.169	-1.848	0.338
C9	1.040	0.017	0.358
H10	1.042	0.114	1.456
C11	-0.297	-0.582	-0.086
H12	-0.445	-1.560	0.384
H13	-0.285	-0.716	-1.173
C14	-1.470	0.333	0.270
H15	-1.493	0.495	1.360
H16	-1.305	1.301	-0.217

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9951	4.1207	4.6545	2.4718	2.6810	2.7673	3.4235	1.4699	2.1256	2.3762	3.3464	2.6287	2.8019	3.1714	2.3928
H2	0.9951		5.0787	5.5835	2.6352	2.9447	2.5120	3.6489	2.0083	2.3857	3.2497	4.1180	3.5391	3.7094	3.9064	3.2834
O3	4.1207	5.0787		0.9947	4.9297	5.0382	5.8667	5.0926	3.7696	4.0934	2.3862	2.5974	2.5975	1.4621	2.1354	2.1443
H4	4.6545	5.5835	0.9947		5.7796	5.9032	6.6586	6.0068	4.5063	4.7401	3.2533	3.5362	3.4765	2.0012	2.4341	2.3745
C5	2.4718	2.6352	4.9297	5.7796		1.0943	1.0973	1.0952	1.5352	2.1681	2.5450	2.8148	2.7485	3.9019	4.2148	4.1391
H6	2.6810	2.9447	5.0382	5.9032	1.0943		1.7802	1.7848	2.1571	3.0673	2.7836	3.1772	2.5365	4.1733	4.7287	4.2877
H7	2.7673	2.5120	5.8667	6.6586	1.0973	1.7802		1.7760	2.1814	2.5063	3.4980	3.8116	3.7594	4.7055	4.8843	4.8160
H8	3.4235	3.6489	5.0926	6.0068	1.0952	1.7848	1.7760		2.1802	2.5234	2.8041	2.6307	3.0961	4.2427	4.4660	4.7215
C9	1.4699	2.0083	3.7696	4.5063	1.5352	2.1571	2.1814	2.1802		1.1023	1.5303	2.1660	2.1530	2.5306	2.7656	2.7344
H10	2.1256	2.3857	4.0934	4.7401	2.1681	3.0673	2.5063	2.5234	1.1023		2.1575	2.4825	3.0595	2.7863	2.5655	3.1174
C11	2.3762	3.2497	2.3862	3.2533	2.5450	2.7836	3.4980	2.8041	1.5303	2.1575		1.0951	1.0948	1.5295	2.1642	2.1397
H12	3.3464	4.1180	2.5974	3.5362	2.8148	3.1772	3.8116	2.6307	2.1660	2.4825	1.0951		1.7776	2.1550	2.5046	3.0467
H13	2.6287	3.5391	2.5975	3.4765	2.7485	2.5365	3.7594	3.0961	2.1530	3.0595	1.0948	1.7776		2.1413	3.0567	2.4540
C14	2.8019	3.7094	1.4621	2.0012	3.9019	4.1733	4.7055	4.2427	2.5306	2.7863	1.5295	2.1550	2.1413		1.1028	1.0958
H15	3.1714	3.9064	2.1354	2.4341	4.2148	4.7287	4.8843	4.4660	2.7656	2.5655	2.1642	2.5046	3.0567	1.1028		1.7814
H16	2.3928	3.2834	2.1443	2.3745	4.1391	4.2877	4.8160	4.7215	2.7344	3.1174	2.1397	3.0467	2.4540	1.0958	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.663	O1	C9	H10	110.647
O1	C9	C11	104.736	H2	O1	C9	107.555
O3	C14	C11	105.786	O3	C14	H15	111.962
O3	C14	H16	113.151	H4	O3	C14	107.563
C5	C9	H10	109.479	C5	C9	C11	112.241
H6	C5	H7	108.632	H6	C5	H8	109.211
H6	C5	C9	109.083	H7	C5	H8	108.198
H7	C5	C9	110.818	H8	C5	C9	110.854
C9	C11	H12	110.084	C9	C11	H13	109.072
C9	C11	C14	111.596	H10	C9	C11	108.994
C11	C14	H15	109.539	C11	C14	H16	108.041
H12	C11	H13	108.529	H12	C11	C14	109.271
H13	C11	C14	108.218	H15	C14	H16	108.240

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

using model chemistry: B3LYP/3-21G

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	ESP
1	O	-0.549	-0.614
2	H	0.332	0.388
3	O	-0.556	-0.631
4	H	0.331	0.388
5	C	-0.561	-0.474
6	H	0.205	0.136
7	H	0.176	0.121
8	H	0.190	0.116
9	C	0.007	0.342
10	H	0.171	0.000
11	C	-0.373	-0.228
12	H	0.196	0.083
13	H	0.211	0.110
14	C	-0.135	0.292
15	H	0.157	-0.029
16	H	0.198	-0.000

	x	y	z	Total
	1.366	1.046	1.451	2.251
CHELPG
AIM
ESP	1.374	1.045	1.446	2.251

	x	y	z
x	8.514	0.002	0.163
y	0.002	6.802	0.026
z	0.163	0.026	5.974

<r²>	223.716
(<r²>)^1/2	14.957

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

using model chemistry: B3LYP/3-21G

States and conformations

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