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	hartrees
Energy at 0K	-307.902256
Energy at 298.15K	-307.914130
HF Energy	-306.994121
Nuclear repulsion energy	256.394016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3563	23.22
2	A	3761	3543	18.78
3	A	3208	3022	20.93
4	A	3185	3001	26.34
5	A	3177	2993	24.65
6	A	3137	2956	24.56
7	A	3116	2936	14.12
8	A	3099	2920	15.24
9	A	3056	2880	68.98
10	A	3039	2863	36.53
11	A	1594	1502	2.71
12	A	1561	1471	4.03
13	A	1558	1468	5.49
14	A	1544	1455	2.00
15	A	1506	1419	20.70
16	A	1479	1393	11.82
17	A	1463	1379	10.34
18	A	1428	1346	7.19
19	A	1361	1282	21.82
20	A	1357	1278	6.95
21	A	1326	1250	33.95
22	A	1283	1209	61.89
23	A	1247	1175	5.21
24	A	1194	1125	16.12
25	A	1171	1103	50.38
26	A	1128	1062	9.01
27	A	1096	1033	87.70
28	A	1068	1007	6.51
29	A	1021	962	6.45
30	A	982	925	9.69
31	A	885	834	15.94
32	A	828	780	6.00
33	A	516	486	19.90
34	A	493	464	6.19
35	A	405	382	9.66
36	A	345	325	7.47
37	A	326	307	140.21
38	A	291	274	110.91
39	A	268	253	0.53
40	A	187	176	4.49
41	A	126	119	8.08
42	A	95	90	7.22

Atom	x (Å)	y (Å)	z (Å)
O1	1.141	1.321	-0.263
H2	1.982	1.706	0.038
O3	-2.659	-0.363	-0.150
H4	-3.413	0.234	-0.016
C5	2.199	-0.860	-0.050
H6	2.240	-0.959	-1.138
H7	3.144	-0.426	0.293
H8	2.106	-1.856	0.393
C9	1.025	0.023	0.338
H10	0.995	0.128	1.435
C11	-0.301	-0.540	-0.135
H12	-0.461	-1.525	0.317
H13	-0.268	-0.676	-1.221
C14	-1.475	0.350	0.218
H15	-1.467	0.570	1.296
H16	-1.396	1.301	-0.320

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9727	4.1577	4.6881	2.4329	2.6772	2.7155	3.3838	1.4341	2.0800	2.3573	3.3162	2.6244	2.8317	3.1299	2.5382
H2	0.9727		5.0845	5.5921	2.5766	2.9238	2.4419	3.5814	1.9588	2.3272	3.2071	4.0596	3.5097	3.7181	3.8431	3.4213
O3	4.1577	5.0845		0.9711	4.8840	5.0328	5.8203	5.0226	3.7357	4.0128	2.3642	2.5296	2.6387	1.4296	2.0930	2.0957
H4	4.6881	5.5921	0.9711		5.7174	5.8851	6.5975	5.9154	4.4565	4.6417	3.2085	3.4523	3.4887	1.9547	2.3702	2.3015
C5	2.4329	2.5766	4.8840	5.7174		1.0928	1.0954	1.0938	1.5196	2.1515	2.5219	2.7659	2.7367	3.8776	4.1592	4.2034
H6	2.6772	2.9238	5.0328	5.8851	1.0928		1.7745	1.7793	2.1488	3.0572	2.7637	3.1194	2.5251	4.1657	4.6909	4.3586
H7	2.7155	2.4419	5.8203	6.5975	1.0954	1.7745		1.7694	2.1672	2.4957	3.4739	3.7686	3.7414	4.6851	4.8235	4.8968
H8	3.3838	3.5814	5.0226	5.9154	1.0938	1.7793	1.7694		2.1687	2.5004	2.7939	2.5891	3.1038	4.2098	4.4125	4.7687
C9	1.4341	1.9588	3.7357	4.4565	1.5196	2.1488	2.1672	2.1687		1.1025	1.5161	2.1455	2.1421	2.5243	2.7255	2.8155
H10	2.0800	2.3272	4.0128	4.6417	2.1515	3.0572	2.4957	2.5004	1.1025		2.1424	2.4693	3.0485	2.7632	2.5059	3.1900
C11	2.3573	3.2071	2.3642	3.2085	2.5219	2.7637	3.4739	2.7939	1.5161	2.1424		1.0955	1.0950	1.5148	2.1541	2.1499
H12	3.3162	4.0596	2.5296	3.4523	2.7659	3.1194	3.7686	2.5891	2.1455	2.4693	1.0955		1.7677	2.1339	2.5219	3.0440
H13	2.6244	3.5097	2.6387	3.4887	2.7367	2.5251	3.7414	3.1038	2.1421	3.0485	1.0950	1.7677		2.1400	3.0540	2.4480
C14	2.8317	3.7181	1.4296	1.9547	3.8776	4.1657	4.6851	4.2098	2.5243	2.7632	1.5148	2.1339	2.1400		1.1008	1.0953
H15	3.1299	3.8431	2.0930	2.3702	4.1592	4.6909	4.8235	4.4125	2.7255	2.5059	2.1541	2.5219	3.0540	1.1008		1.7749
H16	2.5382	3.4213	2.0957	2.3015	4.2034	4.3586	4.8968	4.7687	2.8155	3.1900	2.1499	3.0440	2.4480	1.0953	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.877	O1	C9	H10	109.471
O1	C9	C11	106.042	H2	O1	C9	107.399
O3	C14	C11	106.796	O3	C14	H15	110.949
O3	C14	H16	111.520	H4	O3	C14	107.489
C5	C9	H10	109.238	C5	C9	C11	112.355
H6	C5	H7	108.377	H6	C5	H8	108.924
H6	C5	C9	109.595	H7	C5	H8	107.852
H7	C5	C9	110.905	H8	C5	C9	111.115
C9	C11	H12	109.420	C9	C11	H13	109.183
C9	C11	C14	112.786	H10	C9	C11	108.776
C11	C14	H15	109.874	C11	C14	H16	109.866
H12	C11	H13	107.605	H12	C11	C14	108.606
H13	C11	C14	109.108	H15	C14	H16	107.842

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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