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	hartrees
Energy at 0K	-59.983405
Energy at 298.15K	-59.995057
HF Energy	-59.143015
Nuclear repulsion energy	140.343593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3798	3605	0.00
2	A_g	3098	2942	0.00
3	A_g	3055	2901	0.00
4	A_g	1551	1473	0.00
5	A_g	1524	1447	0.00
6	A_g	1493	1417	0.00
7	A_g	1408	1337	0.00
8	A_g	1290	1225	0.00
9	A_g	1099	1043	0.00
10	A_g	1075	1020	0.00
11	A_g	1061	1007	0.00
12	A_g	361	343	0.00
13	A_g	335	318	0.00
14	A_u	3181	3020	95.36
15	A_u	3113	2956	96.51
16	A_u	1352	1284	3.69
17	A_u	1226	1164	3.50
18	A_u	967	918	2.19
19	A_u	768	729	1.07
20	A_u	306	290	282.69
21	A_u	101	96	18.39
22	A_u	79	75	10.60
23	B_g	3162	3002	0.00
24	B_g	3112	2955	0.00
25	B_g	1348	1280	0.00
26	B_g	1305	1239	0.00
27	B_g	1181	1121	0.00
28	B_g	829	787	0.00
29	B_g	300	285	0.00
30	B_g	152	145	0.00
31	B_u	3798	3605	46.18
32	B_u	3103	2946	67.03
33	B_u	3056	2902	129.15
34	B_u	1553	1475	6.94
35	B_u	1531	1454	5.60
36	B_u	1481	1406	18.67
37	B_u	1321	1255	91.23
38	B_u	1219	1158	44.00
39	B_u	1091	1036	187.89
40	B_u	1012	961	5.42
41	B_u	516	490	44.61
42	B_u	136	129	8.05

Atom	x (Å)	y (Å)	z (Å)
O1	1.316	2.778	0.000
O2	-1.316	-2.778	0.000
C3	1.425	1.336	0.000
C4	-1.425	-1.336	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.224	3.138	0.000
H8	-2.224	-3.138	0.000
H9	-0.528	1.156	0.892
H10	-0.528	1.156	-0.892
H11	0.528	-1.156	0.892
H12	0.528	-1.156	-0.892
H13	-1.970	-0.984	-0.900
H14	-1.970	-0.984	0.900
H15	1.970	0.984	-0.900
H16	1.970	0.984	0.900

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1475	1.4460	4.9430	2.3990	3.7859	0.9769	6.8941	2.6128	2.6128	4.1102	4.1102	5.0751	5.0751	2.1104	2.1104
O2	6.1475		4.9430	1.4460	3.7859	2.3990	6.8941	0.9769	4.1102	4.1102	2.6128	2.6128	2.1104	2.1104	5.0751	5.0751
C3	1.4460	4.9430		3.9060	1.5322	2.5442	1.9715	5.7731	2.1545	2.1545	2.7948	2.7948	4.2087	4.2087	1.1091	1.1091
C4	4.9430	1.4460	3.9060		2.5442	1.5322	5.7731	1.9715	2.7948	2.7948	2.1545	2.1545	1.1091	1.1091	4.2087	4.2087
C5	2.3990	3.7859	1.5322	2.5442		1.5440	3.2472	4.4983	1.1058	1.1058	2.1894	2.1894	2.7880	2.7880	2.1757	2.1757
C6	3.7859	2.3990	2.5442	1.5322	1.5440		4.4983	3.2472	2.1894	2.1894	1.1058	1.1058	2.1757	2.1757	2.7880	2.7880
H7	0.9769	6.8941	1.9715	5.7731	3.2472	4.4983		7.6925	3.5068	3.5068	4.7025	4.7025	5.9488	5.9488	2.3481	2.3481
H8	6.8941	0.9769	5.7731	1.9715	4.4983	3.2472	7.6925		4.7025	4.7025	3.5068	3.5068	2.3481	2.3481	5.9488	5.9488
H9	2.6128	4.1102	2.1545	2.7948	1.1058	2.1894	3.5068	4.7025		1.7849	2.5421	3.1062	3.1418	2.5805	3.0789	2.5035
H10	2.6128	4.1102	2.1545	2.7948	1.1058	2.1894	3.5068	4.7025	1.7849		3.1062	2.5421	2.5805	3.1418	2.5035	3.0789
H11	4.1102	2.6128	2.7948	2.1545	2.1894	1.1058	4.7025	3.5068	2.5421	3.1062		1.7849	3.0789	2.5035	3.1418	2.5805
H12	4.1102	2.6128	2.7948	2.1545	2.1894	1.1058	4.7025	3.5068	3.1062	2.5421	1.7849		2.5035	3.0789	2.5805	3.1418
H13	5.0751	2.1104	4.2087	1.1091	2.7880	2.1757	5.9488	2.3481	3.1418	2.5805	3.0789	2.5035		1.7994	4.4035	4.7570
H14	5.0751	2.1104	4.2087	1.1091	2.7880	2.1757	5.9488	2.3481	2.5805	3.1418	2.5035	3.0789	1.7994		4.7570	4.4035
H15	2.1104	5.0751	1.1091	4.2087	2.1757	2.7880	2.3481	5.9488	3.0789	2.5035	3.1418	2.5805	4.4035	4.7570		1.7994
H16	2.1104	5.0751	1.1091	4.2087	2.1757	2.7880	2.3481	5.9488	2.5035	3.0789	2.5805	3.1418	4.7570	4.4035	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.282	O1	C3	H15	110.680
O1	C3	H16	110.680	O2	C4	C6	107.282
O2	C4	H13	110.680	O2	C4	H14	110.680
C3	O1	H7	107.334	C3	C5	C6	111.591
C3	C5	H9	108.430	C3	C5	H10	108.430
C4	O2	H8	107.334	C4	C6	C5	111.591
C4	C6	H11	108.430	C4	C6	H12	108.430
C5	C3	H15	109.884	C5	C3	H16	109.884
C5	C6	H11	110.329	C5	C6	H12	110.329
C6	C4	H13	109.884	C6	C4	H14	109.884
C6	C5	H9	110.329	C6	C5	H10	110.329
H9	C5	H10	107.615	H11	C6	H12	107.615
H13	C4	H14	108.429	H15	C3	H16	108.429

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

using model chemistry: MP2/CEP-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 (1,4-Butanediol)

using model chemistry: MP2/CEP-31G*

States and conformations

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