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	hartrees
Energy at 0K	-60.064949
Energy at 298.15K	-60.076665
HF Energy	-59.162691
Nuclear repulsion energy	146.986351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3613	20.66
2	A	3774	3596	15.68
3	A	3170	3021	36.74
4	A	3152	3003	35.64
5	A	3147	2999	34.49
6	A	3124	2977	14.65
7	A	3082	2936	21.10
8	A	3056	2911	21.95
9	A	3041	2897	78.83
10	A	3027	2885	36.47
11	A	1563	1489	2.55
12	A	1532	1460	6.37
13	A	1530	1458	5.44
14	A	1518	1446	1.77
15	A	1483	1413	21.76
16	A	1454	1385	12.49
17	A	1439	1371	7.95
18	A	1396	1330	9.11
19	A	1338	1275	17.19
20	A	1331	1269	13.04
21	A	1303	1241	34.63
22	A	1263	1204	64.41
23	A	1218	1161	5.24
24	A	1169	1113	4.36
25	A	1149	1095	64.57
26	A	1103	1051	3.40
27	A	1074	1023	86.56
28	A	1038	989	16.17
29	A	996	949	7.55
30	A	962	916	8.70
31	A	862	822	18.22
32	A	806	768	7.12
33	A	503	479	21.36
34	A	482	459	6.73
35	A	396	377	9.35
36	A	337	321	7.12
37	A	313	298	136.55
38	A	262	250	115.00
39	A	251	240	3.07
40	A	181	173	5.00
41	A	120	114	10.78
42	A	92	88	5.80

Atom	x (Å)	y (Å)	z (Å)
O1	1.137	1.336	-0.263
H2	2.001	1.701	-0.001
O3	-2.685	-0.391	-0.133
H4	-3.435	0.222	-0.046
C5	2.217	-0.858	-0.046
H6	2.264	-0.950	-1.136
H7	3.160	-0.422	0.308
H8	2.122	-1.857	0.394
C9	1.026	0.023	0.343
H10	0.994	0.133	1.441
C11	-0.304	-0.553	-0.139
H12	-0.466	-1.529	0.336
H13	-0.261	-0.706	-1.225
C14	-1.487	0.352	0.197
H15	-1.472	0.605	1.269
H16	-1.427	1.280	-0.383

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9738	4.1957	4.7110	2.4544	2.6942	2.7400	3.4049	1.4509	2.0909	2.3794	3.3370	2.6549	2.8400	3.1133	2.5671
H2	0.9738		5.1328	5.6338	2.5678	2.8959	2.4380	3.5812	1.9711	2.3559	3.2269	4.0778	3.5225	3.7448	3.8572	3.4743
O3	4.1957	5.1328		0.9725	4.9244	5.0808	5.8611	5.0524	3.7636	4.0349	2.3860	2.5375	2.6766	1.4473	2.1034	2.1066
H4	4.7110	5.6338	0.9725		5.7540	5.9201	6.6357	5.9489	4.4822	4.6726	3.2267	3.4681	3.5103	1.9674	2.3931	2.2953
C5	2.4544	2.5678	4.9244	5.7540		1.0950	1.0975	1.0960	1.5313	2.1650	2.5410	2.7916	2.7484	3.9039	4.1807	4.2378
H6	2.6942	2.8959	5.0808	5.9201	1.0950		1.7794	1.7846	2.1610	3.0705	2.7838	3.1554	2.5393	4.1889	4.7082	4.3781
H7	2.7400	2.4380	5.8611	6.6357	1.0975	1.7794		1.7730	2.1802	2.5064	3.4952	3.7909	3.7596	4.7122	4.8410	4.9407
H8	3.4049	3.5812	5.0524	5.9489	1.0960	1.7846	1.7730		2.1760	2.5148	2.8050	2.6086	3.1023	4.2355	4.4429	4.7995
C9	1.4509	1.9711	3.7636	4.4822	1.5313	2.1610	2.1802	2.1760		1.1034	1.5275	2.1523	2.1555	2.5385	2.7271	2.8502
H10	2.0909	2.3559	4.0349	4.6726	2.1650	3.0705	2.5064	2.5148	1.1034		2.1569	2.4723	3.0633	2.7839	2.5169	3.2406
C11	2.3794	3.2269	2.3860	3.2267	2.5410	2.7838	3.4952	2.8050	1.5275	2.1569		1.0973	1.0969	1.5270	2.1654	2.1637
H12	3.3370	4.0778	2.5375	3.4681	2.7916	3.1554	3.7909	2.6086	2.1523	2.4723	1.0973		1.7762	2.1450	2.5370	3.0549
H13	2.6549	3.5225	2.6766	3.5103	2.7484	2.5393	3.7596	3.1023	2.1555	3.0633	1.0969	1.7762		2.1546	3.0663	2.4518
C14	2.8400	3.7448	1.4473	1.9674	3.9039	4.1889	4.7122	4.2355	2.5385	2.7839	1.5270	2.1450	2.1546		1.1016	1.0961
H15	3.1133	3.8572	2.1034	2.3931	4.1807	4.7082	4.8410	4.4429	2.7271	2.5169	2.1654	2.5370	3.0663	1.1016		1.7854
H16	2.5671	3.4743	2.1066	2.2953	4.2378	4.3781	4.9407	4.7995	2.8502	3.2406	2.1637	3.0549	2.4518	1.0961	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.746	O1	C9	H10	109.135
O1	C9	C11	106.017	H2	O1	C9	107.122
O3	C14	C11	106.652	O3	C14	H15	110.493
O3	C14	H16	111.089	H4	O3	C14	107.159
C5	C9	H10	109.439	C5	C9	C11	112.341
H6	C5	H7	108.502	H6	C5	H8	109.075
H6	C5	C9	109.615	H7	C5	H8	107.863
H7	C5	C9	110.984	H8	C5	C9	110.741
C9	C11	H12	109.063	C9	C11	H13	109.338
C9	C11	C14	112.415	H10	C9	C11	109.068
C11	C14	H15	109.873	C11	C14	H16	110.060
H12	C11	H13	108.095	H12	C11	C14	108.532
H13	C11	C14	109.300	H15	C14	H16	108.664

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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