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	hartrees
Energy at 0K	-308.123145
Energy at 298.15K	-308.135003
HF Energy	-307.064751
Nuclear repulsion energy	256.851680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3655	18.00
2	A	3837	3634	14.56
3	A	3180	3012	27.57
4	A	3158	2991	30.23
5	A	3157	2990	26.83
6	A	3122	2957	19.79
7	A	3095	2931	18.78
8	A	3072	2909	18.47
9	A	3039	2878	79.15
10	A	3024	2864	34.94
11	A	1570	1487	2.75
12	A	1535	1454	7.51
13	A	1535	1454	6.85
14	A	1519	1438	2.28
15	A	1499	1420	10.03
16	A	1467	1390	18.03
17	A	1442	1365	19.11
18	A	1415	1340	7.04
19	A	1355	1283	12.79
20	A	1345	1274	29.22
21	A	1322	1252	33.02
22	A	1280	1212	58.21
23	A	1242	1176	5.90
24	A	1184	1121	22.26
25	A	1168	1106	50.26
26	A	1123	1063	8.12
27	A	1099	1041	89.21
28	A	1064	1008	4.67
29	A	1009	956	7.23
30	A	974	922	8.37
31	A	880	834	15.79
32	A	819	776	5.00
33	A	516	488	21.10
34	A	493	466	8.64
35	A	405	384	10.31
36	A	346	328	14.71
37	A	326	309	131.89
38	A	272	258	124.03
39	A	262	248	1.54
40	A	185	175	4.78
41	A	124	118	9.19
42	A	96	91	6.93

Atom	x (Å)	y (Å)	z (Å)
O1	1.135	1.320	-0.255
H2	1.982	1.692	0.007
O3	-2.657	-0.359	-0.146
H4	-3.403	0.236	-0.038
C5	2.201	-0.854	-0.053
H6	2.248	-0.941	-1.141
H7	3.144	-0.423	0.298
H8	2.109	-1.853	0.379
C9	1.023	0.025	0.337
H10	0.997	0.126	1.434
C11	-0.301	-0.546	-0.131
H12	-0.459	-1.524	0.334
H13	-0.270	-0.693	-1.215
C14	-1.475	0.347	0.213
H15	-1.465	0.571	1.290
H16	-1.391	1.292	-0.332

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9613	4.1489	4.6704	2.4286	2.6715	2.7163	3.3786	1.4272	2.0725	2.3573	3.3127	2.6356	2.8246	3.1153	2.5273
H2	0.9613		5.0748	5.5782	2.5552	2.8847	2.4305	3.5663	1.9505	2.3363	3.1995	4.0505	3.5000	3.7151	3.8446	3.4134
O3	4.1489	5.0748		0.9597	4.8839	5.0394	5.8187	5.0224	3.7317	4.0106	2.3636	2.5337	2.6372	1.4232	2.0859	2.0889
H4	4.6704	5.5782	0.9597		5.7081	5.8768	6.5883	5.9087	4.4463	4.6405	3.1997	3.4496	3.4732	1.9471	2.3733	2.2909
C5	2.4286	2.5552	4.8839	5.7081		1.0923	1.0948	1.0930	1.5204	2.1493	2.5218	2.7701	2.7345	3.8757	4.1553	4.1926
H6	2.6715	2.8847	5.0394	5.8768	1.0923		1.7721	1.7785	2.1494	3.0553	2.7708	3.1377	2.5314	4.1661	4.6886	4.3457
H7	2.7163	2.4305	5.8187	6.5883	1.0948	1.7721		1.7671	2.1685	2.4905	3.4739	3.7678	3.7436	4.6835	4.8179	4.8891
H8	3.3786	3.5663	5.0224	5.9087	1.0930	1.7785	1.7671		2.1701	2.5025	2.7889	2.5893	3.0897	4.2083	4.4128	4.7584
C9	1.4272	1.9505	3.7317	4.4463	1.5204	2.1494	2.1685	2.1701		1.1020	1.5158	2.1442	2.1436	2.5215	2.7192	2.8065
H10	2.0725	2.3363	4.0106	4.6405	2.1493	3.0553	2.4905	2.5025	1.1020		2.1409	2.4600	3.0481	2.7656	2.5054	3.1904
C11	2.3573	3.1995	2.3636	3.1997	2.5218	2.7708	3.4739	2.7889	1.5158	2.1409		1.0947	1.0947	1.5140	2.1492	2.1455
H12	3.3127	4.0505	2.5337	3.4496	2.7701	3.1377	3.7678	2.5893	2.1442	2.4600	1.0947		1.7680	2.1322	2.5128	3.0397
H13	2.6356	3.5000	2.6372	3.4732	2.7345	2.5314	3.7436	3.0897	2.1436	3.0481	1.0947	1.7680		2.1386	3.0498	2.4445
C14	2.8246	3.7151	1.4232	1.9471	3.8757	4.1661	4.6835	4.2083	2.5215	2.7656	1.5140	2.1322	2.1386		1.1000	1.0942
H15	3.1153	3.8446	2.0859	2.3733	4.1553	4.6886	4.8179	4.4128	2.7192	2.5054	2.1492	2.5128	3.0498	1.1000		1.7766
H16	2.5273	3.4134	2.0889	2.2909	4.1926	4.3457	4.8891	4.7584	2.8065	3.1904	2.1455	3.0397	2.4445	1.0942	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.920	O1	C9	H10	109.379
O1	C9	C11	106.409	H2	O1	C9	107.905
O3	C14	C11	107.124	O3	C14	H15	110.871
O3	C14	H16	111.487	H4	O3	C14	108.010
C5	C9	H10	109.040	C5	C9	C11	112.315
H6	C5	H7	108.242	H6	C5	H8	108.949
H6	C5	C9	109.621	H7	C5	H8	107.743
H7	C5	C9	110.983	H8	C5	C9	111.222
C9	C11	H12	109.380	C9	C11	H13	109.337
C9	C11	C14	112.652	H10	C9	C11	108.705
C11	C14	H15	109.588	C11	C14	H16	109.634
H12	C11	H13	107.708	H12	C11	C14	108.566
H13	C11	C14	109.073	H15	C14	H16	108.126

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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