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	hartrees
Energy at 0K	-307.519942
Energy at 298.15K	-307.531446
HF Energy	-306.926010
Nuclear repulsion energy	250.315126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3529	7.03
2	A	3642	3515	6.55
3	A	3135	3026	73.72
4	A	3127	3018	24.98
5	A	3112	3004	40.69
6	A	3106	2998	6.04
7	A	3051	2945	24.70
8	A	3023	2918	90.07
9	A	3018	2914	19.26
10	A	3013	2908	33.19
11	A	1553	1499	2.30
12	A	1536	1483	7.67
13	A	1534	1481	7.85
14	A	1515	1462	2.65
15	A	1465	1414	11.06
16	A	1453	1403	13.92
17	A	1442	1392	8.95
18	A	1387	1339	8.05
19	A	1353	1306	5.05
20	A	1328	1282	1.93
21	A	1295	1250	22.89
22	A	1248	1204	62.53
23	A	1200	1159	3.84
24	A	1166	1126	6.65
25	A	1116	1077	59.96
26	A	1091	1053	9.60
27	A	1048	1011	32.35
28	A	1005	971	17.20
29	A	956	923	25.19
30	A	945	912	40.62
31	A	847	818	2.81
32	A	802	774	32.96
33	A	491	474	24.45
34	A	467	451	5.88
35	A	385	371	10.39
36	A	325	313	4.52
37	A	293	283	199.44
38	A	245	237	149.24
39	A	232	224	0.03
40	A	178	172	6.88
41	A	110	106	10.67
42	A	83	80	8.82

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.368	-0.251
H2	2.034	1.770	-0.019
O3	-2.726	-0.381	-0.132
H4	-3.517	0.203	-0.081
C5	2.248	-0.890	-0.057
H6	2.301	-0.955	-1.158
H7	3.201	-0.471	0.320
H8	2.135	-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	-1.486	0.382	0.213
H15	-1.481	0.618	1.295
H16	-1.431	1.319	-0.366

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9857	4.2678	4.8281	2.5118	2.7406	2.8019	3.4707	1.5025	2.1301	2.4211	3.3928	2.6883	2.8666	3.1551	2.5986
H2	0.9857		5.2255	5.7693	2.6695	2.9661	2.5496	3.6999	2.0637	2.4472	3.3005	4.1764	3.5773	3.7920	3.9263	3.5115
O3	4.2678	5.2255		0.9846	5.0011	5.1630	5.9447	5.1190	3.8223	4.0971	2.4229	2.5568	2.7156	1.4957	2.1409	2.1501
H4	4.8281	5.7693	0.9846		5.8685	6.0297	6.7636	6.0499	4.5886	4.7901	3.2960	3.5144	3.5632	2.0598	2.4923	2.3836
C5	2.5118	2.6695	5.0011	5.8685		1.1041	1.1065	1.1053	1.5512	2.1952	2.5817	2.8394	2.7894	3.9546	4.2442	4.3022
H6	2.7406	2.9661	5.1630	6.0297	1.1041		1.7967	1.7973	2.1857	3.1050	2.8283	3.2099	2.5843	4.2440	4.7749	4.4412
H7	2.8019	2.5496	5.9447	6.7636	1.1065	1.7967		1.7898	2.2056	2.5312	3.5417	3.8428	3.8098	4.7652	4.9048	5.0122
H8	3.4707	3.6999	5.1190	6.0499	1.1053	1.7973	1.7898		2.1963	2.5575	2.8417	2.6521	3.1376	4.2875	4.5105	4.8634
C9	1.5025	2.0637	3.8223	4.5886	1.5512	2.1857	2.2056	2.1963		1.1110	1.5460	2.1741	2.1778	2.5651	2.7663	2.8978
H10	2.1301	2.4472	4.0971	4.7901	2.1952	3.1050	2.5312	2.5575	1.1110		2.1861	2.5106	3.0962	2.8106	2.5548	3.2850
C11	2.4211	3.3005	2.4229	3.2960	2.5817	2.8283	3.5417	2.8417	1.5460	2.1861		1.1067	1.1052	1.5437	2.1952	2.1902
H12	3.3928	4.1764	2.5568	3.5144	2.8394	3.2099	3.8428	2.6521	2.1741	2.5106	1.1067		1.7942	2.1659	2.5684	3.0844
H13	2.6883	3.5773	2.7156	3.5632	2.7894	2.5843	3.8098	3.1376	2.1778	3.0962	1.1052	1.7942		2.1758	3.0992	2.4731
C14	2.8666	3.7920	1.4957	2.0598	3.9546	4.2440	4.7652	4.2875	2.5651	2.8106	1.5437	2.1659	2.1758		1.1081	1.1027
H15	3.1551	3.9263	2.1409	2.4923	4.2442	4.7749	4.9048	4.5105	2.7663	2.5548	2.1952	2.5684	3.0992	1.1081		1.8035
H16	2.5986	3.5115	2.1501	2.3836	4.3022	4.4412	5.0122	4.8634	2.8978	3.2850	2.1902	3.0844	2.4731	1.1027	1.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.672	O1	C9	H10	108.251
O1	C9	C11	105.150	H2	O1	C9	110.343
O3	C14	C11	105.711	O3	C14	H15	109.722
O3	C14	H16	110.771	H4	O3	C14	110.600
C5	C9	H10	109.999	C5	C9	C11	112.936
H6	C5	H7	108.733	H6	C5	H8	108.873
H6	C5	C9	109.655	H7	C5	H8	108.037
H7	C5	C9	111.072	H8	C5	C9	110.415
C9	C11	H12	108.965	C9	C11	H13	109.331
C9	C11	C14	112.240	H10	C9	C11	109.642
C11	C14	H15	110.670	C11	C14	H16	110.602
H12	C11	H13	108.418	H12	C11	C14	108.480
H13	C11	C14	109.329	H15	C14	H16	109.323

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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