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	hartrees
Energy at 0K	-307.022542
Energy at 298.15K	-307.034638
Nuclear repulsion energy	257.283117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4193	3785	44.93
2	A	4183	3776	39.14
3	A	3265	2947	70.07
4	A	3248	2932	41.60
5	A	3240	2925	49.41
6	A	3220	2907	24.74
7	A	3200	2888	21.99
8	A	3177	2868	29.74
9	A	3147	2840	119.60
10	A	3132	2827	21.51
11	A	1669	1507	3.73
12	A	1630	1471	5.32
13	A	1622	1464	4.23
14	A	1618	1460	2.24
15	A	1605	1448	16.63
16	A	1567	1414	13.37
17	A	1551	1400	12.64
18	A	1517	1370	6.60
19	A	1447	1306	33.11
20	A	1438	1298	2.51
21	A	1404	1267	46.43
22	A	1351	1219	109.01
23	A	1324	1195	16.93
24	A	1268	1144	35.14
25	A	1234	1113	36.34
26	A	1189	1073	62.74
27	A	1160	1047	48.53
28	A	1104	997	15.76
29	A	1068	964	4.10
30	A	1027	927	6.93
31	A	925	835	16.19
32	A	867	782	6.16
33	A	540	488	20.57
34	A	517	467	7.24
35	A	426	384	9.06
36	A	361	326	3.28
37	A	324	293	152.45
38	A	290	262	122.46
39	A	264	239	1.14
40	A	195	176	3.69
41	A	129	116	6.10
42	A	99	90	9.32

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.309	-0.266
H2	1.959	1.719	0.035
O3	-2.658	-0.348	-0.158
H4	-3.411	0.202	-0.021
C5	2.199	-0.864	-0.042
H6	2.252	-0.992	-1.118
H7	3.139	-0.434	0.294
H8	2.100	-1.842	0.419
C9	1.027	0.038	0.327
H10	0.999	0.148	1.413
C11	-0.305	-0.533	-0.138
H12	-0.447	-1.515	0.303
H13	-0.284	-0.662	-1.217
C14	-1.494	0.337	0.229
H15	-1.500	0.525	1.304
H16	-1.420	1.297	-0.273

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9429	4.1691	4.7152	2.4170	2.6836	2.6918	3.3574	1.4101	2.0482	2.3604	3.3018	2.6248	2.8749	3.1913	2.5857
H2	0.9429		5.0630	5.5810	2.5956	2.9609	2.4684	3.5843	1.9446	2.2995	3.1981	4.0401	3.5026	3.7248	3.8730	3.4197
O3	4.1691	5.0630		0.9422	4.8857	5.0444	5.8154	5.0204	3.7371	4.0110	2.3610	2.5427	2.6190	1.4053	2.0593	2.0620
H4	4.7152	5.5810	0.9422		5.7102	5.8904	6.5883	5.8942	4.4549	4.6377	3.1943	3.4411	3.4578	1.9380	2.3483	2.2860
C5	2.4170	2.5956	4.8857	5.7102		1.0851	1.0874	1.0855	1.5239	2.1404	2.5270	2.7461	2.7536	3.8928	4.1735	4.2211
H6	2.6836	2.9609	5.0444	5.8904	1.0851		1.7587	1.7634	2.1562	3.0457	2.7760	3.0946	2.5587	4.1970	4.7160	4.4086
H7	2.6918	2.4684	5.8154	6.5883	1.0874	1.7587		1.7544	2.1640	2.4839	3.4720	3.7452	3.7480	4.6972	4.8430	4.9091
H8	3.3574	3.5843	5.0204	5.8942	1.0855	1.7634	1.7544		2.1660	2.4817	2.7940	2.5701	3.1224	4.2072	4.3976	4.7663
C9	1.4101	1.9446	3.7371	4.4549	1.5239	2.1562	2.1640	2.1660		1.0917	1.5218	2.1411	2.1426	2.5409	2.7524	2.8166
H10	2.0482	2.2995	4.0110	4.6377	2.1404	3.0457	2.4839	2.4817	1.0917		2.1376	2.4675	3.0357	2.7662	2.5292	3.1640
C11	2.3604	3.1981	2.3610	3.1943	2.5270	2.7760	3.4720	2.7940	1.5218	2.1376		1.0864	1.0861	1.5189	2.1510	2.1468
H12	3.3018	4.0401	2.5427	3.4411	2.7461	3.0946	3.7452	2.5701	2.1411	2.4675	1.0864		1.7505	2.1293	2.5044	3.0307
H13	2.6248	3.5026	2.6190	3.4578	2.7536	2.5587	3.7480	3.1224	2.1426	3.0357	1.0861	1.7505		2.1341	3.0397	2.4533
C14	2.8749	3.7248	1.4053	1.9380	3.8928	4.1970	4.6972	4.2072	2.5409	2.7662	1.5189	2.1293	2.1341		1.0908	1.0853
H15	3.1913	3.8730	2.0593	2.3483	4.1735	4.7160	4.8430	4.3976	2.7524	2.5292	2.1510	2.5044	3.0397	1.0908		1.7570
H16	2.5857	3.4197	2.0620	2.2860	4.2211	4.4086	4.9091	4.7663	2.8166	3.1640	2.1468	3.0307	2.4533	1.0853	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.871	O1	C9	H10	109.255
O1	C9	C11	107.176	H2	O1	C9	109.877
O3	C14	C11	107.621	O3	C14	H15	110.547
O3	C14	H16	111.121	H4	O3	C14	109.718
C5	C9	H10	108.706	C5	C9	C11	112.134
H6	C5	H7	108.106	H6	C5	H8	108.672
H6	C5	C9	110.341	H7	C5	H8	107.692
H7	C5	C9	110.825	H8	C5	C9	111.101
C9	C11	H12	109.216	C9	C11	H13	109.348
C9	C11	C14	113.360	H10	C9	C11	108.639
C11	C14	H15	109.936	C11	C14	H16	109.934
H12	C11	H13	107.368	H12	C11	C14	108.491
H13	C11	C14	108.882	H15	C14	H16	107.691

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	O	-0.650	-0.734
2	H	0.334	0.432
3	O	-0.654	-0.733
4	H	0.335	0.429
5	C	-0.342	-0.337
6	H	0.128	0.089
7	H	0.101	0.082
8	H	0.115	0.067
9	C	0.187	0.411
10	H	0.093	-0.042
11	C	-0.224	-0.035
12	H	0.124	0.022
13	H	0.133	0.054
14	C	0.119	0.374
15	H	0.081	-0.057
16	H	0.119	-0.022

	x	y	z	Total
	1.208	0.943	1.567	2.192
CHELPG
AIM
ESP

	x	y	z
x	8.148	-0.031	0.075
y	-0.031	6.829	0.036
z	0.075	0.036	6.334

<r²>	222.284
(<r²>)^1/2	14.909

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

using model chemistry: HF/6-31G**

States and conformations

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