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	hartrees
Energy at 0K	-305.898451
Energy at 298.15K	-305.910239
HF Energy	-305.295041
Nuclear repulsion energy	253.352697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3343	0.53
2	A	3504	3333	1.34
3	A	3177	3022	32.23
4	A	3166	3012	14.94
5	A	3150	2997	24.37
6	A	3130	2977	18.91
7	A	3110	2958	10.26
8	A	3079	2929	15.69
9	A	3037	2889	95.42
10	A	3031	2883	5.27
11	A	1638	1558	3.15
12	A	1601	1523	4.46
13	A	1595	1517	6.47
14	A	1579	1502	2.15
15	A	1497	1424	1.70
16	A	1486	1414	3.67
17	A	1469	1397	19.70
18	A	1434	1364	8.93
19	A	1386	1319	6.37
20	A	1376	1309	7.11
21	A	1334	1269	28.93
22	A	1284	1221	52.97
23	A	1239	1178	9.55
24	A	1186	1129	5.67
25	A	1145	1089	38.63
26	A	1106	1052	5.54
27	A	1033	982	23.78
28	A	1030	980	33.31
29	A	1004	955	19.80
30	A	959	912	16.93
31	A	866	824	5.45
32	A	831	791	15.24
33	A	495	471	22.84
34	A	467	444	1.40
35	A	387	368	15.38
36	A	336	320	2.81
37	A	325	309	149.66
38	A	285	271	118.94
39	A	257	245	0.06
40	A	186	177	6.78
41	A	127	121	8.03
42	A	97	92	7.69

Atom	x (Å)	y (Å)	z (Å)
O1	1.093	1.346	-0.279
H2	1.933	1.783	0.018
O3	-2.681	-0.362	-0.195
H4	-3.447	0.258	-0.077
C5	2.243	-0.845	-0.082
H6	2.249	-0.902	-1.174
H7	3.186	-0.396	0.255
H8	2.172	-1.855	0.335
C9	1.042	0.012	0.361
H10	1.041	0.110	1.458
C11	-0.297	-0.581	-0.092
H12	-0.455	-1.556	0.381
H13	-0.277	-0.717	-1.178
C14	-1.469	0.344	0.259
H15	-1.487	0.526	1.345
H16	-1.320	1.301	-0.250

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9932	4.1429	4.6720	2.4821	2.6814	2.7746	3.4325	1.4805	2.1324	2.3827	3.3542	2.6337	2.8027	3.1558	2.4133
H2	0.9932		5.0934	5.5929	2.6484	2.9548	2.5245	3.6596	2.0129	2.3818	3.2522	4.1220	3.5447	3.7024	3.8780	3.3001
O3	4.1429	5.0934		0.9921	4.9491	5.0551	5.8843	5.1045	3.7834	4.1004	2.3960	2.5905	2.6211	1.4743	2.1417	2.1496
H4	4.6720	5.5929	0.9921		5.7956	5.9149	6.6728	6.0162	4.5171	4.7457	3.2591	3.5280	3.4937	2.0076	2.4361	2.3748
C5	2.4821	2.6484	4.9491	5.7956		1.0940	1.0971	1.0947	1.5399	2.1740	2.5541	2.8288	2.7512	3.9130	4.2223	4.1630
H6	2.6814	2.9548	5.0551	5.9149	1.0940		1.7820	1.7867	2.1557	3.0676	2.7852	3.1874	2.5327	4.1750	4.7265	4.2946
H7	2.7746	2.5245	5.8843	6.6728	1.0971	1.7820		1.7787	2.1844	2.5105	3.5052	3.8238	3.7612	4.7135	4.8860	4.8413
H8	3.4325	3.6596	5.1045	6.0162	1.0947	1.7867	1.7787		2.1812	2.5290	2.8107	2.6442	3.0951	4.2538	4.4801	4.7426
C9	1.4805	2.0129	3.7834	4.5171	1.5399	2.1557	2.1844	2.1812		1.1013	1.5332	2.1682	2.1540	2.5357	2.7621	2.7602
H10	2.1324	2.3818	4.1004	4.7457	2.1740	3.0676	2.5105	2.5290	1.1013		2.1612	2.4850	3.0609	2.7923	2.5649	3.1490
C11	2.3827	3.2522	2.3960	3.2591	2.5541	2.7852	3.5052	2.8107	1.5332	2.1612		1.0953	1.0947	1.5335	2.1688	2.1476
H12	3.3542	4.1220	2.5905	3.5280	2.8288	3.1874	3.8238	2.6442	2.1682	2.4850	1.0953		1.7793	2.1572	2.5159	3.0510
H13	2.6337	3.5447	2.6211	3.4937	2.7512	2.5327	3.7612	3.0951	2.1540	3.0609	1.0947	1.7793		2.1471	3.0611	2.4532
C14	2.8027	3.7024	1.4743	2.0076	3.9130	4.1750	4.7135	4.2538	2.5357	2.7923	1.5335	2.1572	2.1471		1.1010	1.0941
H15	3.1558	3.8780	2.1417	2.4361	4.2223	4.7265	4.8860	4.4801	2.7621	2.5649	2.1688	2.5159	3.0611	1.1010		1.7809
H16	2.4133	3.3001	2.1496	2.3748	4.1630	4.2946	4.8413	4.7426	2.7602	3.1490	2.1476	3.0510	2.4532	1.0941	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.512	O1	C9	H10	110.510
O1	C9	C11	104.475	H2	O1	C9	107.275
O3	C14	C11	105.596	O3	C14	H15	111.713
O3	C14	H16	112.801	H4	O3	C14	107.351
C5	C9	H10	109.677	C5	C9	C11	112.428
H6	C5	H7	108.837	H6	C5	H8	109.435
H6	C5	C9	108.678	H7	C5	H8	108.491
H7	C5	C9	110.740	H8	C5	C9	110.631
C9	C11	H12	110.038	C9	C11	H13	108.960
C9	C11	C14	111.550	H10	C9	C11	109.138
C11	C14	H15	109.728	C11	C14	H16	108.471
H12	C11	H13	108.679	H12	C11	C14	109.148
H13	C11	C14	108.406	H15	C14	H16	108.441

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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