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	hartrees
Energy at 0K	-307.965662
Energy at 298.15K	-307.977524
HF Energy	-307.020243
Nuclear repulsion energy	256.557200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3650	21.05
2	A	3877	3631	16.94
3	A	3234	3029	22.85
4	A	3213	3009	28.06
5	A	3202	2999	25.88
6	A	3158	2958	27.25
7	A	3137	2938	16.01
8	A	3121	2922	16.08
9	A	3075	2880	73.06
10	A	3060	2865	36.31
11	A	1590	1489	2.97
12	A	1557	1458	2.69
13	A	1553	1455	4.17
14	A	1537	1440	1.47
15	A	1503	1407	20.52
16	A	1473	1380	10.52
17	A	1457	1365	8.66
18	A	1425	1334	8.21
19	A	1357	1271	10.93
20	A	1351	1265	10.25
21	A	1321	1237	30.89
22	A	1276	1195	65.24
23	A	1244	1165	5.09
24	A	1191	1116	15.50
25	A	1167	1093	48.50
26	A	1124	1053	10.31
27	A	1095	1026	92.00
28	A	1067	999	6.35
29	A	1015	951	6.55
30	A	979	917	9.24
31	A	883	827	15.89
32	A	824	772	5.99
33	A	513	481	19.36
34	A	491	460	6.04
35	A	402	377	9.44
36	A	344	322	6.91
37	A	322	302	130.32
38	A	284	266	106.50
39	A	266	249	0.65
40	A	185	173	4.00
41	A	125	117	7.66
42	A	95	89	6.80

Atom	x (Å)	y (Å)	z (Å)
O1	1.141	1.321	-0.263
H2	1.972	1.706	0.041
O3	-2.661	-0.361	-0.150
H4	-3.406	0.236	-0.019
C5	2.201	-0.859	-0.051
H6	2.243	-0.959	-1.134
H7	3.142	-0.425	0.292
H8	2.107	-1.850	0.392
C9	1.026	0.024	0.336
H10	0.997	0.125	1.431
C11	-0.301	-0.542	-0.134
H12	-0.457	-1.522	0.321
H13	-0.269	-0.680	-1.216
C14	-1.477	0.347	0.218
H15	-1.466	0.566	1.293
H16	-1.394	1.297	-0.315

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9652	4.1589	4.6809	2.4338	2.6783	2.7135	3.3796	1.4332	2.0784	2.3594	3.3132	2.6272	2.8338	3.1279	2.5348
H2	0.9652		5.0769	5.5758	2.5767	2.9250	2.4439	3.5758	1.9519	2.3198	3.2017	4.0494	3.5067	3.7110	3.8320	3.4091
O3	4.1589	5.0769		0.9638	4.8884	5.0372	5.8199	5.0247	3.7386	4.0141	2.3667	2.5349	2.6385	1.4281	2.0907	2.0935
H4	4.6809	5.5758	0.9638		5.7132	5.8806	6.5885	5.9093	4.4511	4.6368	3.2029	3.4499	3.4806	1.9470	2.3658	2.2943
C5	2.4338	2.5767	4.8884	5.7132		1.0890	1.0911	1.0897	1.5203	2.1476	2.5236	2.7647	2.7370	3.8800	4.1571	4.1997
H6	2.6783	2.9250	5.0372	5.8806	1.0890		1.7686	1.7730	2.1472	3.0504	2.7651	3.1184	2.5284	4.1677	4.6873	4.3566
H7	2.7135	2.4439	5.8199	6.5885	1.0911	1.7686		1.7635	2.1637	2.4897	3.4712	3.7623	3.7380	4.6833	4.8179	4.8890
H8	3.3796	3.5758	5.0247	5.9093	1.0897	1.7730	1.7635		2.1649	2.4921	2.7911	2.5864	3.0989	4.2078	4.4063	4.7602
C9	1.4332	1.9519	3.7386	4.4511	1.5203	2.1472	2.1637	2.1649		1.0992	1.5175	2.1425	2.1408	2.5261	2.7233	2.8100
H10	2.0784	2.3198	4.0141	4.6368	2.1476	3.0504	2.4897	2.4921	1.0992		2.1395	2.4610	3.0423	2.7639	2.5055	3.1836
C11	2.3594	3.2017	2.3667	3.2029	2.5236	2.7651	3.4712	2.7911	1.5175	2.1395		1.0917	1.0914	1.5155	2.1496	2.1462
H12	3.3132	4.0494	2.5349	3.4499	2.7647	3.1184	3.7623	2.5864	2.1425	2.4610	1.0917		1.7626	2.1318	2.5144	3.0374
H13	2.6272	3.5067	2.6385	3.4806	2.7370	2.5284	3.7380	3.0989	2.1408	3.0423	1.0914	1.7626		2.1382	3.0468	2.4463
C14	2.8338	3.7110	1.4281	1.9470	3.8800	4.1677	4.6833	4.2078	2.5261	2.7639	1.5155	2.1318	2.1382		1.0974	1.0920
H15	3.1279	3.8320	2.0907	2.3658	4.1571	4.6873	4.8179	4.4063	2.7233	2.5055	2.1496	2.5144	3.0468	1.0974		1.7683
H16	2.5348	3.4091	2.0935	2.2943	4.1997	4.3566	4.8890	4.7602	2.8100	3.1836	2.1462	3.0374	2.4463	1.0920	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.942	O1	C9	H10	109.608
O1	C9	C11	106.152	H2	O1	C9	107.333
O3	C14	C11	106.994	O3	C14	H15	111.072
O3	C14	H16	111.648	H4	O3	C14	107.383
C5	C9	H10	109.074	C5	C9	C11	112.351
H6	C5	H7	108.434	H6	C5	H8	108.939
H6	C5	C9	109.645	H7	C5	H8	107.923
H7	C5	C9	110.824	H8	C5	C9	111.007
C9	C11	H12	109.308	C9	C11	H13	109.195
C9	C11	C14	112.791	H10	C9	C11	108.641
C11	C14	H15	109.671	C11	C14	H16	109.720
H12	C11	H13	107.678	H12	C11	C14	108.609
H13	C11	C14	109.129	H15	C14	H16	107.733

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)