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	hartrees
Energy at 0K	-305.954521
Energy at 298.15K	-305.966253
HF Energy	-305.294166
Nuclear repulsion energy	252.736786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3366	3.02
2	A	3471	3364	2.29
3	A	3112	3016	46.40
4	A	3103	3008	6.15
5	A	3084	2989	27.18
6	A	3070	2975	17.96
7	A	3055	2960	10.16
8	A	3022	2929	17.51
9	A	2980	2888	92.74
10	A	2974	2882	4.42
11	A	1614	1564	3.11
12	A	1577	1528	4.25
13	A	1571	1523	6.34
14	A	1558	1510	1.90
15	A	1484	1438	1.43
16	A	1470	1425	2.78
17	A	1457	1412	19.95
18	A	1418	1374	8.03
19	A	1372	1330	14.13
20	A	1361	1319	3.52
21	A	1324	1284	32.19
22	A	1277	1238	53.58
23	A	1225	1188	10.18
24	A	1173	1136	5.97
25	A	1138	1103	37.08
26	A	1093	1059	4.33
27	A	1024	992	54.97
28	A	1017	986	0.30
29	A	995	964	17.00
30	A	949	919	13.10
31	A	854	828	5.35
32	A	823	797	13.94
33	A	489	474	22.23
34	A	462	447	1.60
35	A	384	372	15.21
36	A	333	322	2.95
37	A	321	311	148.75
38	A	281	272	117.40
39	A	249	242	0.08
40	A	184	178	6.55
41	A	124	120	7.62
42	A	94	91	7.85

Atom	x (Å)	y (Å)	z (Å)
O1	1.095	1.347	-0.278
H2	1.935	1.789	0.016
O3	-2.687	-0.364	-0.192
H4	-3.456	0.255	-0.080
C5	2.250	-0.846	-0.081
H6	2.257	-0.904	-1.178
H7	3.196	-0.395	0.257
H8	2.178	-1.859	0.338
C9	1.045	0.013	0.362
H10	1.043	0.113	1.463
C11	-0.298	-0.583	-0.093
H12	-0.458	-1.560	0.384
H13	-0.277	-0.723	-1.182
C14	-1.474	0.346	0.255
H15	-1.491	0.536	1.344
H16	-1.328	1.304	-0.262

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9941	4.1520	4.6838	2.4863	2.6883	2.7811	3.4397	1.4803	2.1347	2.3875	3.3619	2.6427	2.8084	3.1584	2.4237
H2	0.9941		5.1034	5.6054	2.6560	2.9640	2.5337	3.6710	2.0166	2.3872	3.2601	4.1332	3.5555	3.7098	3.8820	3.3109
O3	4.1520	5.1034		0.9935	4.9619	5.0706	5.9005	5.1171	3.7918	4.1086	2.4010	2.5948	2.6301	1.4751	2.1451	2.1524
H4	4.6838	5.6054	0.9935		5.8110	5.9319	6.6919	6.0318	4.5286	4.7580	3.2669	3.5354	3.5037	2.0115	2.4427	2.3785
C5	2.4863	2.6560	4.9619	5.8110		1.0983	1.1012	1.0989	1.5452	2.1820	2.5618	2.8391	2.7591	3.9251	4.2351	4.1784
H6	2.6883	2.9640	5.0706	5.9319	1.0983		1.7885	1.7932	2.1643	3.0795	2.7949	3.2005	2.5407	4.1884	4.7416	4.3092
H7	2.7811	2.5337	5.9005	6.6919	1.1012	1.7885		1.7856	2.1922	2.5198	3.5168	3.8376	3.7736	4.7289	4.9007	4.8606
H8	3.4397	3.6710	5.1171	6.0318	1.0989	1.7932	1.7856		2.1888	2.5386	2.8186	2.6530	3.1026	4.2673	4.4956	4.7600
C9	1.4803	2.0166	3.7918	4.5286	1.5452	2.1643	2.1922	2.1888		1.1050	1.5384	2.1761	2.1621	2.5433	2.7689	2.7726
H10	2.1347	2.3872	4.1086	4.7580	2.1820	3.0795	2.5198	2.5386	1.1050		2.1687	2.4934	3.0720	2.8017	2.5717	3.1649
C11	2.3875	3.2601	2.4010	3.2669	2.5618	2.7949	3.5168	2.8186	1.5384	2.1687		1.0990	1.0986	1.5389	2.1769	2.1564
H12	3.3619	4.1332	2.5948	3.5354	2.8391	3.2005	3.8376	2.6530	2.1761	2.4934	1.0990		1.7851	2.1646	2.5266	3.0625
H13	2.6427	3.5555	2.6301	3.5037	2.7591	2.5407	3.7736	3.1026	2.1621	3.0720	1.0986	1.7851		2.1549	3.0725	2.4617
C14	2.8084	3.7098	1.4751	2.0115	3.9251	4.1884	4.7289	4.2673	2.5433	2.8017	1.5389	2.1646	2.1549		1.1051	1.0980
H15	3.1584	3.8820	2.1451	2.4427	4.2351	4.7416	4.9007	4.4956	2.7689	2.5717	2.1769	2.5266	3.0725	1.1051		1.7875
H16	2.4237	3.3109	2.1524	2.3785	4.1784	4.3092	4.8606	4.7600	2.7726	3.1649	2.1564	3.0625	2.4617	1.0980	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.503	O1	C9	H10	110.475
O1	C9	C11	104.525	H2	O1	C9	107.546
O3	C14	C11	105.594	O3	C14	H15	111.671
O3	C14	H16	112.720	H4	O3	C14	107.537
C5	C9	H10	109.721	C5	C9	C11	112.361
H6	C5	H7	108.809	H6	C5	H8	109.402
H6	C5	C9	108.738	H7	C5	H8	108.502
H7	C5	C9	110.745	H8	C5	C9	110.615
C9	C11	H12	110.078	C9	C11	H13	109.018
C9	C11	C14	111.478	H10	C9	C11	109.152
C11	C14	H15	109.751	C11	C14	H16	108.568
H12	C11	H13	108.643	H12	C11	C14	109.142
H13	C11	C14	108.422	H15	C14	H16	108.453

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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