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	hartrees
Energy at 0K	-307.920292
Energy at 298.15K	-307.932158
HF Energy	-306.994673
Nuclear repulsion energy	256.003713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3589	19.77
2	A	3810	3576	16.14
3	A	3191	2995	25.94
4	A	3170	2976	29.55
5	A	3163	2969	29.17
6	A	3126	2934	23.36
7	A	3111	2920	15.69
8	A	3095	2905	16.26
9	A	3051	2864	70.40
10	A	3034	2848	34.71
11	A	1595	1497	2.86
12	A	1559	1463	5.01
13	A	1555	1460	5.02
14	A	1547	1452	1.69
15	A	1519	1426	19.91
16	A	1491	1399	12.42
17	A	1468	1378	12.20
18	A	1438	1349	5.54
19	A	1371	1286	38.81
20	A	1360	1277	5.46
21	A	1336	1254	38.89
22	A	1292	1213	62.52
23	A	1253	1176	5.87
24	A	1204	1130	30.17
25	A	1181	1109	34.86
26	A	1134	1065	13.56
27	A	1113	1045	77.23
28	A	1072	1006	5.81
29	A	1022	960	5.50
30	A	985	924	8.00
31	A	889	835	14.76
32	A	828	777	5.22
33	A	516	485	19.90
34	A	495	465	6.33
35	A	406	381	9.45
36	A	346	325	6.20
37	A	322	302	142.48
38	A	288	271	111.64
39	A	261	245	0.50
40	A	187	175	4.36
41	A	124	117	7.61
42	A	94	88	7.35

Atom	x (Å)	y (Å)	z (Å)
O1	1.149	1.321	-0.263
H2	1.984	1.709	0.040
O3	-2.665	-0.362	-0.148
H4	-3.419	0.231	-0.016
C5	2.204	-0.863	-0.048
H6	2.249	-0.966	-1.136
H7	3.150	-0.428	0.297
H8	2.107	-1.857	0.400
C9	1.027	0.027	0.335
H10	0.996	0.132	1.433
C11	-0.303	-0.540	-0.137
H12	-0.459	-1.526	0.315
H13	-0.271	-0.678	-1.224
C14	-1.483	0.349	0.216
H15	-1.475	0.571	1.295
H16	-1.406	1.301	-0.322

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9689	4.1709	4.7032	2.4346	2.6842	2.7158	3.3848	1.4311	2.0763	2.3641	3.3211	2.6336	2.8464	3.1426	2.5561
H2	0.9689		5.0931	5.6020	2.5830	2.9348	2.4486	3.5868	1.9582	2.3246	3.2128	4.0640	3.5184	3.7282	3.8517	3.4335
O3	4.1709	5.0931		0.9678	4.8963	5.0493	5.8326	5.0315	3.7442	4.0184	2.3693	2.5372	2.6443	1.4270	2.0903	2.0930
H4	4.7032	5.6020	0.9678		5.7288	5.9008	6.6094	5.9225	4.4649	4.6477	3.2126	3.4580	3.4926	1.9538	2.3697	2.3004
C5	2.4346	2.5830	4.8963	5.7288		1.0941	1.0963	1.0947	1.5241	2.1543	2.5293	2.7690	2.7466	3.8901	4.1704	4.2179
H6	2.6842	2.9348	5.0493	5.9008	1.0941		1.7762	1.7808	2.1550	3.0619	2.7735	3.1235	2.5380	4.1818	4.7054	4.3779
H7	2.7158	2.4486	5.8326	6.6094	1.0963	1.7762		1.7716	2.1712	2.4985	3.4818	3.7726	3.7520	4.6982	4.8353	4.9122
H8	3.3848	3.5868	5.0315	5.9225	1.0947	1.7808	1.7716		2.1724	2.5020	2.7986	2.5895	3.1118	4.2180	4.4191	4.7790
C9	1.4311	1.9582	3.7442	4.4649	1.5241	2.1550	2.1712	2.1724		1.1029	1.5211	2.1499	2.1476	2.5335	2.7345	2.8243
H10	2.0763	2.3246	4.0184	4.6477	2.1543	3.0619	2.4985	2.5020	1.1029		2.1457	2.4734	3.0527	2.7697	2.5131	3.1959
C11	2.3641	3.2128	2.3693	3.2126	2.5293	2.7735	3.4818	2.7986	1.5211	2.1457		1.0962	1.0959	1.5194	2.1586	2.1545
H12	3.3211	4.0640	2.5372	3.4580	2.7690	3.1235	3.7726	2.5895	2.1499	2.4734	1.0962		1.7679	2.1389	2.5276	3.0490
H13	2.6336	3.5184	2.6443	3.4926	2.7466	2.5380	3.7520	3.1118	2.1476	3.0527	1.0959	1.7679		2.1444	3.0586	2.4533
C14	2.8464	3.7282	1.4270	1.9538	3.8901	4.1818	4.6982	4.2180	2.5335	2.7697	1.5194	2.1389	2.1444		1.1015	1.0961
H15	3.1426	3.8517	2.0903	2.3697	4.1704	4.7054	4.8353	4.4191	2.7345	2.5131	2.1586	2.5276	3.0586	1.1015		1.7757
H16	2.5561	3.4335	2.0930	2.3004	4.2179	4.3779	4.9122	4.7790	2.8243	3.1959	2.1545	3.0490	2.4533	1.0961	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.906	O1	C9	H10	109.361
O1	C9	C11	106.375	H2	O1	C9	107.800
O3	C14	C11	107.011	O3	C14	H15	110.866
O3	C14	H16	111.431	H4	O3	C14	107.801
C5	C9	H10	109.133	C5	C9	C11	112.321
H6	C5	H7	108.367	H6	C5	H8	108.897
H6	C5	C9	109.697	H7	C5	H8	107.915
H7	C5	C9	110.848	H8	C5	C9	111.044
C9	C11	H12	109.382	C9	C11	H13	109.220
C9	C11	C14	112.866	H10	C9	C11	108.667
C11	C14	H15	109.873	C11	C14	H16	109.861
H12	C11	H13	107.506	H12	C11	C14	108.641
H13	C11	C14	109.083	H15	C14	H16	107.805

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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