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	hartrees
Energy at 0K	-307.514315
Energy at 298.15K	-307.525818
HF Energy	-306.925045
Nuclear repulsion energy	250.275844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3523	6.90
2	A	3644	3509	6.45
3	A	3136	3020	77.48
4	A	3128	3013	23.53
5	A	3113	2998	41.37
6	A	3107	2993	6.25
7	A	3052	2940	25.17
8	A	3025	2913	94.57
9	A	3020	2909	17.32
10	A	3014	2903	32.46
11	A	1553	1496	2.30
12	A	1536	1480	7.64
13	A	1534	1478	7.86
14	A	1515	1459	2.62
15	A	1465	1411	11.02
16	A	1453	1400	13.79
17	A	1442	1389	9.04
18	A	1388	1337	8.06
19	A	1354	1304	5.08
20	A	1328	1279	1.87
21	A	1295	1247	22.93
22	A	1248	1202	62.86
23	A	1201	1156	3.88
24	A	1167	1124	6.67
25	A	1116	1075	59.83
26	A	1091	1051	9.84
27	A	1048	1009	32.38
28	A	1006	969	17.24
29	A	957	922	25.37
30	A	946	911	40.03
31	A	848	817	2.80
32	A	803	773	32.93
33	A	491	473	24.40
34	A	468	450	5.92
35	A	385	371	10.41
36	A	325	313	4.63
37	A	293	282	199.73
38	A	246	237	149.64
39	A	232	223	0.03
40	A	178	172	6.90
41	A	110	106	10.69
42	A	83	80	8.74

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.368	-0.250
H2	2.035	1.771	-0.019
O3	-2.727	-0.381	-0.131
H4	-3.518	0.202	-0.081
C5	2.249	-0.890	-0.057
H6	2.302	-0.955	-1.158
H7	3.201	-0.471	0.320
H8	2.136	-1.909	0.356
C9	1.046	-0.002	0.356
H10	1.017	0.108	1.461
C11	-0.309	-0.550	-0.148
H12	-0.491	-1.539	0.314
H13	-0.267	-0.679	-1.244
C14	-1.487	0.382	0.212
H15	-1.482	0.619	1.294
H16	-1.432	1.319	-0.367

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9856	4.2687	4.8295	2.5121	2.7410	2.8023	3.4711	1.5024	2.1300	2.4215	3.3932	2.6891	2.8672	3.1546	2.6000
H2	0.9856		5.2264	5.7705	2.6702	2.9667	2.5504	3.7007	2.0641	2.4477	3.3012	4.1771	3.5781	3.7928	3.9262	3.5128
O3	4.2687	5.2264		0.9845	5.0024	5.1646	5.9459	5.1203	3.8231	4.0978	2.4234	2.5569	2.7165	1.4955	2.1409	2.1500
H4	4.8295	5.7705	0.9845		5.8699	6.0313	6.7651	6.0512	4.5897	4.7913	3.2966	3.5146	3.5641	2.0601	2.4926	2.3839
C5	2.5121	2.6702	5.0024	5.8699		1.1042	1.1066	1.1054	1.5516	2.1955	2.5825	2.8404	2.7899	3.9558	4.2454	4.3036
H6	2.7410	2.9667	5.1646	6.0313	1.1042		1.7968	1.7974	2.1862	3.1053	2.8293	3.2111	2.5851	4.2452	4.7760	4.4424
H7	2.8023	2.5504	5.9459	6.7651	1.1066	1.7968		1.7900	2.2061	2.5314	3.5425	3.8438	3.8104	4.7665	4.9059	5.0139
H8	3.4711	3.7007	5.1203	6.0512	1.1054	1.7974	1.7900		2.1969	2.5580	2.8424	2.6532	3.1379	4.2888	4.5121	4.8649
C9	1.5024	2.0641	3.8231	4.5897	1.5516	2.1862	2.2061	2.1969		1.1109	1.5464	2.1746	2.1782	2.5660	2.7668	2.8990
H10	2.1300	2.4477	4.0978	4.7913	2.1955	3.1053	2.5314	2.5580	1.1109		2.1865	2.5109	3.0966	2.8118	2.5559	3.2868
C11	2.4215	3.3012	2.4234	3.2966	2.5825	2.8293	3.5425	2.8424	1.5464	2.1865		1.1067	1.1053	1.5441	2.1956	2.1907
H12	3.3932	4.1771	2.5569	3.5146	2.8404	3.2111	3.8438	2.6532	2.1746	2.5109	1.1067		1.7942	2.1662	2.5692	3.0847
H13	2.6891	3.5781	2.7165	3.5641	2.7899	2.5851	3.8104	3.1379	2.1782	3.0966	1.1053	1.7942		2.1762	3.0996	2.4734
C14	2.8672	3.7928	1.4955	2.0601	3.9558	4.2452	4.7665	4.2888	2.5660	2.8118	1.5441	2.1662	2.1762		1.1082	1.1028
H15	3.1546	3.9262	2.1409	2.4926	4.2454	4.7760	4.9059	4.5121	2.7668	2.5559	2.1956	2.5692	3.0996	1.1082		1.8033
H16	2.6000	3.5128	2.1500	2.3839	4.3036	4.4424	5.0139	4.8649	2.8990	3.2868	2.1907	3.0847	2.4734	1.1028	1.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.673	O1	C9	H10	108.251
O1	C9	C11	105.159	H2	O1	C9	110.391
O3	C14	C11	105.727	O3	C14	H15	109.725
O3	C14	H16	110.768	H4	O3	C14	110.640
C5	C9	H10	109.986	C5	C9	C11	112.938
H6	C5	H7	108.729	H6	C5	H8	108.867
H6	C5	C9	109.660	H7	C5	H8	108.038
H7	C5	C9	111.069	H8	C5	C9	110.422
C9	C11	H12	108.970	C9	C11	H13	109.329
C9	C11	C14	112.252	H10	C9	C11	109.644
C11	C14	H15	110.671	C11	C14	H16	110.608
H12	C11	H13	108.407	H12	C11	C14	108.476
H13	C11	C14	109.328	H15	C14	H16	109.302

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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