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	hartrees
Energy at 0K	-307.481061
Energy at 298.15K	-307.492810
HF Energy	-306.866944
Nuclear repulsion energy	252.332179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3490	4.98
2	A	3629	3473	5.47
3	A	3160	3023	31.72
4	A	3137	3002	42.58
5	A	3136	3000	28.74
6	A	3113	2979	10.18
7	A	3073	2940	16.73
8	A	3055	2923	18.74
9	A	3031	2900	62.61
10	A	3010	2880	39.24
11	A	1598	1529	2.06
12	A	1571	1503	4.87
13	A	1568	1501	7.17
14	A	1557	1490	1.24
15	A	1486	1422	5.19
16	A	1477	1414	10.91
17	A	1462	1399	13.92
18	A	1418	1357	6.44
19	A	1374	1315	7.84
20	A	1354	1296	1.42
21	A	1316	1260	21.64
22	A	1269	1215	59.71
23	A	1221	1168	3.98
24	A	1186	1135	6.77
25	A	1137	1088	50.00
26	A	1112	1064	9.90
27	A	1063	1017	35.22
28	A	1022	978	15.59
29	A	984	942	29.40
30	A	963	921	29.51
31	A	855	818	7.11
32	A	817	782	27.46
33	A	501	480	24.37
34	A	481	460	5.48
35	A	397	380	14.83
36	A	334	319	4.61
37	A	318	304	180.27
38	A	275	263	144.06
39	A	256	245	0.04
40	A	185	177	5.88
41	A	119	114	10.89
42	A	93	89	8.34

Atom	x (Å)	y (Å)	z (Å)
O1	1.160	1.352	-0.258
H2	1.997	1.774	0.030
O3	-2.706	-0.375	-0.139
H4	-3.489	0.208	-0.063
C5	2.230	-0.882	-0.059
H6	2.270	-0.961	-1.153
H7	3.179	-0.451	0.297
H8	2.132	-1.889	0.369
C9	1.041	0.001	0.349
H10	1.017	0.108	1.449
C11	-0.307	-0.545	-0.135
H12	-0.484	-1.530	0.325
H13	-0.269	-0.686	-1.224
C14	-1.480	0.373	0.213
H15	-1.476	0.616	1.289
H16	-1.411	1.310	-0.355

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9809	4.2355	4.7915	2.4845	2.7163	2.7626	3.4410	1.4857	2.1171	2.4008	3.3681	2.6695	2.8548	3.1437	2.5728
H2	0.9809		5.1732	5.7058	2.6673	2.9922	2.5334	3.6811	2.0395	2.3976	3.2730	4.1421	3.5720	3.7532	3.8711	3.4605
O3	4.2355	5.1732		0.9794	4.9630	5.1116	5.9012	5.0952	3.7971	4.0765	2.4052	2.5463	2.6857	1.4782	2.1291	2.1362
H4	4.7915	5.7058	0.9794		5.8226	5.9764	6.7100	6.0157	4.5535	4.7546	3.2712	3.4928	3.5378	2.0343	2.4593	2.3705
C5	2.4845	2.6673	4.9630	5.8226		1.0979	1.1004	1.0990	1.5364	2.1736	2.5606	2.8174	2.7651	3.9267	4.2184	4.2602
H6	2.7163	2.9922	5.1116	5.9764	1.0979		1.7856	1.7885	2.1660	3.0792	2.8013	3.1769	2.5547	4.2080	4.7410	4.3974
H7	2.7626	2.5334	5.9012	6.7100	1.1004	1.7856		1.7799	2.1857	2.5123	3.5133	3.8187	3.7758	4.7321	4.8771	4.9587
H8	3.4410	3.6811	5.0952	6.0157	1.0990	1.7885	1.7799		2.1826	2.5292	2.8301	2.6418	3.1235	4.2656	4.4876	4.8284
C9	1.4857	2.0395	3.7971	4.5535	1.5364	2.1660	2.1857	2.1826		1.1054	1.5324	2.1608	2.1596	2.5522	2.7559	2.8671
H10	2.1171	2.3976	4.0765	4.7546	2.1736	3.0792	2.5123	2.5292	1.1054		2.1653	2.4901	3.0713	2.7997	2.5494	3.2552
C11	2.4008	3.2730	2.4052	3.2712	2.5606	2.8013	3.5133	2.8301	1.5324	2.1653		1.1007	1.0994	1.5303	2.1775	2.1701
H12	3.3681	4.1421	2.5463	3.4928	2.8174	3.1769	3.8187	2.6418	2.1608	2.4901	1.1007		1.7772	2.1507	2.5523	3.0633
H13	2.6695	3.5720	2.6857	3.5378	2.7651	2.5547	3.7758	3.1235	2.1596	3.0713	1.0994	1.7772		2.1572	3.0769	2.4580
C14	2.8548	3.7532	1.4782	2.0343	3.9267	4.2080	4.7321	4.2656	2.5522	2.7997	1.5303	2.1507	2.1572		1.1034	1.0977
H15	3.1437	3.8711	2.1291	2.4593	4.2184	4.7410	4.8771	4.4876	2.7559	2.5494	2.1775	2.5523	3.0769	1.1034		1.7862
H16	2.5728	3.4605	2.1362	2.3705	4.2602	4.3974	4.9587	4.8284	2.8671	3.2552	2.1701	3.0633	2.4580	1.0977	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.581	O1	C9	H10	108.694
O1	C9	C11	105.387	H2	O1	C9	109.857
O3	C14	C11	106.146	O3	C14	H15	110.276
O3	C14	H16	111.194	H4	O3	C14	110.076
C5	C9	H10	109.649	C5	C9	C11	113.104
H6	C5	H7	108.636	H6	C5	H8	108.994
H6	C5	C9	109.489	H7	C5	H8	108.044
H7	C5	C9	110.895	H8	C5	C9	110.729
C9	C11	H12	109.195	C9	C11	H13	109.178
C9	C11	C14	112.882	H10	C9	C11	109.272
C11	C14	H15	110.491	C11	C14	H16	110.249
H12	C11	H13	107.762	H12	C11	C14	108.554
H13	C11	C14	109.140	H15	C14	H16	108.487

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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