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	hartrees
Energy at 0K	-59.552886
Energy at 298.15K	-59.564286
HF Energy	-59.011054
Nuclear repulsion energy	137.794983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3680	3556	0.00
2	A_g	3053	2950	0.00
3	A_g	3022	2920	0.00
4	A_g	1546	1494	0.00
5	A_g	1528	1476	0.00
6	A_g	1465	1415	0.00
7	A_g	1410	1363	0.00
8	A_g	1254	1212	0.00
9	A_g	1083	1047	0.00
10	A_g	1033	998	0.00
11	A_g	971	938	0.00
12	A_g	355	343	0.00
13	A_g	318	307	0.00
14	A_u	3140	3035	163.72
15	A_u	3087	2983	90.58
16	A_u	1339	1294	4.66
17	A_u	1192	1152	3.08
18	A_u	966	933	1.12
19	A_u	776	750	2.15
20	A_u	265	256	353.94
21	A_u	96	93	24.00
22	A_u	67	65	17.67
23	B_g	3120	3015	0.00
24	B_g	3087	2983	0.00
25	B_g	1336	1291	0.00
26	B_g	1295	1251	0.00
27	B_g	1169	1129	0.00
28	B_g	843	814	0.00
29	B_g	258	250	0.00
30	B_g	129	125	0.00
31	B_u	3680	3556	13.02
32	B_u	3058	2955	95.76
33	B_u	3022	2920	135.20
34	B_u	1551	1498	4.94
35	B_u	1532	1480	3.99
36	B_u	1463	1414	23.02
37	B_u	1319	1274	25.66
38	B_u	1204	1163	69.95
39	B_u	1035	1000	131.23
40	B_u	946	914	49.14
41	B_u	493	476	53.93
42	B_u	132	127	10.81

Atom	x (Å)	y (Å)	z (Å)
O1	1.306	2.852	0.000
O2	-1.306	-2.852	0.000
C3	1.443	1.360	0.000
C4	-1.443	-1.360	0.000
C5	0.000	0.786	0.000
C6	0.000	-0.786	0.000
H7	2.195	3.283	0.000
H8	-2.195	-3.283	0.000
H9	-0.531	1.170	0.899
H10	-0.531	1.170	-0.899
H11	0.531	-1.170	0.899
H12	0.531	-1.170	-0.899
H13	-1.998	-1.028	-0.907
H14	-1.998	-1.028	0.907
H15	1.998	1.028	-0.907
H16	1.998	1.028	0.907

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2735	1.4984	5.0296	2.4445	3.8649	0.9881	7.0640	2.6480	2.6480	4.1935	4.1935	5.1759	5.1759	2.1515	2.1515
O2	6.2735		5.0296	1.4984	3.8649	2.4445	7.0640	0.9881	4.1935	4.1935	2.6480	2.6480	2.1515	2.1515	5.1759	5.1759
C3	1.4984	5.0296		3.9659	1.5534	2.5857	2.0653	5.8988	2.1777	2.1777	2.8356	2.8356	4.2853	4.2853	1.1139	1.1139
C4	5.0296	1.4984	3.9659		2.5857	1.5534	5.8988	2.0653	2.8356	2.8356	2.1777	2.1777	1.1139	1.1139	4.2853	4.2853
C5	2.4445	3.8649	1.5534	2.5857		1.5713	3.3253	4.6233	1.1127	1.1127	2.2171	2.2171	2.8464	2.8464	2.2075	2.2075
C6	3.8649	2.4445	2.5857	1.5534	1.5713		4.6233	3.3253	2.2171	2.2171	1.1127	1.1127	2.2075	2.2075	2.8464	2.8464
H7	0.9881	7.0640	2.0653	5.8988	3.3253	4.6233		7.8991	3.5645	3.5645	4.8385	4.8385	6.0818	6.0818	2.4393	2.4393
H8	7.0640	0.9881	5.8988	2.0653	4.6233	3.3253	7.8991		4.8385	4.8385	3.5645	3.5645	2.4393	2.4393	6.0818	6.0818
H9	2.6480	4.1935	2.1777	2.8356	1.1127	2.2171	3.5645	4.8385		1.7980	2.5701	3.1366	3.2006	2.6423	3.1110	2.5329
H10	2.6480	4.1935	2.1777	2.8356	1.1127	2.2171	3.5645	4.8385	1.7980		3.1366	2.5701	2.6423	3.2006	2.5329	3.1110
H11	4.1935	2.6480	2.8356	2.1777	2.2171	1.1127	4.8385	3.5645	2.5701	3.1366		1.7980	3.1110	2.5329	3.2006	2.6423
H12	4.1935	2.6480	2.8356	2.1777	2.2171	1.1127	4.8385	3.5645	3.1366	2.5701	1.7980		2.5329	3.1110	2.6423	3.2006
H13	5.1759	2.1515	4.2853	1.1139	2.8464	2.2075	6.0818	2.4393	3.2006	2.6423	3.1110	2.5329		1.8145	4.4932	4.8457
H14	5.1759	2.1515	4.2853	1.1139	2.8464	2.2075	6.0818	2.4393	2.6423	3.2006	2.5329	3.1110	1.8145		4.8457	4.4932
H15	2.1515	5.1759	1.1139	4.2853	2.2075	2.8464	2.4393	6.0818	3.1110	2.5329	3.2006	2.6423	4.4932	4.8457		1.8145
H16	2.1515	5.1759	1.1139	4.2853	2.2075	2.8464	2.4393	6.0818	2.5329	3.1110	2.6423	3.2006	4.8457	4.4932	1.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.439	O1	C3	H15	110.025
O1	C3	H16	110.025	O2	C4	C6	106.439
O2	C4	H13	110.025	O2	C4	H14	110.025
C3	O1	H7	110.644	C3	C5	C6	111.686
C3	C5	H9	108.405	C3	C5	H10	108.405
C4	O2	H8	110.644	C4	C6	C5	111.686
C4	C6	H11	108.405	C4	C6	H12	108.405
C5	C3	H15	110.629	C5	C3	H16	110.629
C5	C6	H11	110.219	C5	C6	H12	110.219
C6	C4	H13	110.629	C6	C4	H14	110.629
C6	C5	H9	110.219	C6	C5	H10	110.219
H9	C5	H10	107.795	H11	C6	H12	107.795
H13	C4	H14	109.071	H15	C3	H16	109.071

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)