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	hartrees
Energy at 0K	-60.056722
Energy at 298.15K	-60.068248
HF Energy	-59.158284
Nuclear repulsion energy	140.842504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3789	3610	0.00
2	A_g	3073	2928	0.00
3	A_g	3034	2891	0.00
4	A_g	1563	1489	0.00
5	A_g	1529	1457	0.00
6	A_g	1483	1413	0.00
7	A_g	1400	1334	0.00
8	A_g	1277	1217	0.00
9	A_g	1090	1039	0.00
10	A_g	1070	1020	0.00
11	A_g	1051	1001	0.00
12	A_g	363	346	0.00
13	A_g	336	320	0.00
14	A_u	3152	3003	87.69
15	A_u	3087	2941	80.72
16	A_u	1339	1276	3.04
17	A_u	1221	1163	2.40
18	A_u	955	910	2.59
19	A_u	751	716	0.14
20	A_u	265	253	269.67
21	A_u	88	84	8.39
22	A_u	72	68	20.09
23	B_g	3130	2982	0.00
24	B_g	3088	2943	0.00
25	B_g	1338	1275	0.00
26	B_g	1298	1237	0.00
27	B_g	1191	1135	0.00
28	B_g	824	785	0.00
29	B_g	260	247	0.00
30	B_g	146	139	0.00
31	B_u	3789	3610	41.65
32	B_u	3079	2934	67.34
33	B_u	3034	2891	110.99
34	B_u	1567	1493	5.98
35	B_u	1538	1466	4.95
36	B_u	1477	1408	16.30
37	B_u	1315	1253	85.47
38	B_u	1212	1155	54.28
39	B_u	1083	1032	192.76
40	B_u	1005	957	3.22
41	B_u	517	492	43.67
42	B_u	138	131	7.96

Atom	x (Å)	y (Å)	z (Å)
O1	1.297	2.779	0.000
O2	-1.297	-2.779	0.000
C3	1.416	1.339	0.000
C4	-1.416	-1.339	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.199	3.145	0.000
H8	-2.199	-3.145	0.000
H9	-0.524	1.150	0.885
H10	-0.524	1.150	-0.885
H11	0.524	-1.150	0.885
H12	0.524	-1.150	-0.885
H13	-1.959	-0.995	-0.893
H14	-1.959	-0.995	0.893
H15	1.959	0.995	-0.893
H16	1.959	0.995	0.893

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1343	1.4448	4.9318	2.3928	3.7777	0.9727	6.8786	2.5991	2.5991	4.1015	4.1015	5.0637	5.0637	2.1024	2.1024
O2	6.1343		4.9318	1.4448	3.7777	2.3928	6.8786	0.9727	4.1015	4.1015	2.5991	2.5991	2.1024	2.1024	5.0637	5.0637
C3	1.4448	4.9318		3.8975	1.5262	2.5392	1.9678	5.7593	2.1405	2.1405	2.7886	2.7886	4.1989	4.1989	1.1007	1.1007
C4	4.9318	1.4448	3.8975		2.5392	1.5262	5.7593	1.9678	2.7886	2.7886	2.1405	2.1405	1.1007	1.1007	4.1989	4.1989
C5	2.3928	3.7777	1.5262	2.5392		1.5374	3.2372	4.4887	1.0972	1.0972	2.1773	2.1773	2.7827	2.7827	2.1645	2.1645
C6	3.7777	2.3928	2.5392	1.5262	1.5374		4.4887	3.2372	2.1773	2.1773	1.0972	1.0972	2.1645	2.1645	2.7827	2.7827
H7	0.9727	6.8786	1.9678	5.7593	3.2372	4.4887		7.6741	3.4893	3.4893	4.6939	4.6939	5.9342	5.9342	2.3404	2.3404
H8	6.8786	0.9727	5.7593	1.9678	4.4887	3.2372	7.6741		4.6939	4.6939	3.4893	3.4893	2.3404	2.3404	5.9342	5.9342
H9	2.5991	4.1015	2.1405	2.7886	1.0972	2.1773	3.4893	4.6939		1.7706	2.5279	3.0863	3.1338	2.5803	3.0579	2.4876
H10	2.5991	4.1015	2.1405	2.7886	1.0972	2.1773	3.4893	4.6939	1.7706		3.0863	2.5279	2.5803	3.1338	2.4876	3.0579
H11	4.1015	2.5991	2.7886	2.1405	2.1773	1.0972	4.6939	3.4893	2.5279	3.0863		1.7706	3.0579	2.4876	3.1338	2.5803
H12	4.1015	2.5991	2.7886	2.1405	2.1773	1.0972	4.6939	3.4893	3.0863	2.5279	1.7706		2.4876	3.0579	2.5803	3.1338
H13	5.0637	2.1024	4.1989	1.1007	2.7827	2.1645	5.9342	2.3404	3.1338	2.5803	3.0579	2.4876		1.7862	4.3934	4.7427
H14	5.0637	2.1024	4.1989	1.1007	2.7827	2.1645	5.9342	2.3404	2.5803	3.1338	2.4876	3.0579	1.7862		4.7427	4.3934
H15	2.1024	5.0637	1.1007	4.1989	2.1645	2.7827	2.3404	5.9342	3.0579	2.4876	3.1338	2.5803	4.3934	4.7427		1.7862
H16	2.1024	5.0637	1.1007	4.1989	2.1645	2.7827	2.3404	5.9342	2.4876	3.0579	2.5803	3.1338	4.7427	4.3934	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.260	O1	C3	H15	110.644
O1	C3	H16	110.644	O2	C4	C6	107.260
O2	C4	H13	110.644	O2	C4	H14	110.644
C3	O1	H7	107.360	C3	C5	C6	111.956
C3	C5	H9	108.242	C3	C5	H10	108.242
C4	O2	H8	107.360	C4	C6	C5	111.956
C4	C6	H11	108.242	C4	C6	H12	108.242
C5	C3	H15	109.909	C5	C3	H16	109.909
C5	C6	H11	110.343	C5	C6	H12	110.343
C6	C4	H13	109.909	C6	C4	H14	109.909
C6	C5	H9	110.343	C6	C5	H10	110.343
H9	C5	H10	107.577	H11	C6	H12	107.577
H13	C4	H14	108.472	H15	C3	H16	108.472

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: MP2/CEP-121G*

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 (1,4-Butanediol)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)