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	hartrees
Energy at 0K	-307.512181
Energy at 298.15K	-307.523601
HF Energy	-306.920456
Nuclear repulsion energy	239.296704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3652	3526	0.00
2	A_g	3039	2934	0.00
3	A_g	3011	2907	0.00
4	A_g	1552	1498	0.00
5	A_g	1537	1483	0.00
6	A_g	1467	1416	0.00
7	A_g	1421	1371	0.00
8	A_g	1258	1214	0.00
9	A_g	1081	1044	0.00
10	A_g	1034	998	0.00
11	A_g	964	931	0.00
12	A_g	357	345	0.00
13	A_g	320	309	0.00
14	A_u	3119	3011	121.88
15	A_u	3068	2961	70.53
16	A_u	1344	1297	4.84
17	A_u	1203	1161	3.32
18	A_u	974	940	0.74
19	A_u	796	769	1.86
20	A_u	256	248	353.38
21	A_u	95	92	29.05
22	A_u	72	69	12.01
23	B_g	3098	2990	0.00
24	B_g	3068	2962	0.00
25	B_g	1334	1288	0.00
26	B_g	1308	1263	0.00
27	B_g	1181	1140	0.00
28	B_g	854	824	0.00
29	B_g	248	239	0.00
30	B_g	138	133	0.00
31	B_u	3652	3526	14.01
32	B_u	3046	2940	76.99
33	B_u	3011	2906	108.77
34	B_u	1557	1503	5.42
35	B_u	1539	1485	4.04
36	B_u	1470	1419	19.42
37	B_u	1331	1285	27.75
38	B_u	1212	1170	74.00
39	B_u	1029	994	128.68
40	B_u	944	911	52.27
41	B_u	499	482	53.59
42	B_u	135	130	10.82

Atom	x (Å)	y (Å)	z (Å)
O1	1.294	2.838	0.000
O2	-1.294	-2.838	0.000
C3	1.434	1.352	0.000
C4	-1.434	-1.352	0.000
C5	0.000	0.781	0.000
C6	0.000	-0.781	0.000
H7	2.178	3.273	0.000
H8	-2.178	-3.273	0.000
H9	-0.528	1.163	0.894
H10	-0.528	1.163	-0.894
H11	0.528	-1.163	0.894
H12	0.528	-1.163	-0.894
H13	-1.985	-1.020	-0.902
H14	-1.985	-1.020	0.902
H15	1.985	1.020	-0.902
H16	1.985	1.020	0.902

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2386	1.4925	4.9999	2.4308	3.8432	0.9850	7.0288	2.6324	2.6324	4.1704	4.1704	5.1431	5.1431	2.1435	2.1435
O2	6.2386		4.9999	1.4925	3.8432	2.4308	7.0288	0.9850	4.1704	4.1704	2.6324	2.6324	2.1435	2.1435	5.1431	5.1431
C3	1.4925	4.9999		3.9411	1.5432	2.5697	2.0603	5.8682	2.1645	2.1645	2.8183	2.8183	4.2573	4.2573	1.1080	1.1080
C4	4.9999	1.4925	3.9411		2.5697	1.5432	5.8682	2.0603	2.8183	2.8183	2.1645	2.1645	1.1080	1.1080	4.2573	4.2573
C5	2.4308	3.8432	1.5432	2.5697		1.5611	3.3101	4.6018	1.1068	1.1068	2.2035	2.2035	2.8276	2.8276	2.1931	2.1931
C6	3.8432	2.4308	2.5697	1.5432	1.5611		4.6018	3.3101	2.2035	2.2035	1.1068	1.1068	2.1931	2.1931	2.8276	2.8276
H7	0.9850	7.0288	2.0603	5.8682	3.3101	4.6018		7.8632	3.5467	3.5467	4.8164	4.8164	6.0477	6.0477	2.4345	2.4345
H8	7.0288	0.9850	5.8682	2.0603	4.6018	3.3101	7.8632		4.8164	4.8164	3.5467	3.5467	2.4345	2.4345	6.0477	6.0477
H9	2.6324	4.1704	2.1645	2.8183	1.1068	2.2035	3.5467	4.8164		1.7885	2.5544	3.1183	3.1800	2.6240	3.0924	2.5171
H10	2.6324	4.1704	2.1645	2.8183	1.1068	2.2035	3.5467	4.8164	1.7885		3.1183	2.5544	2.6240	3.1800	2.5171	3.0924
H11	4.1704	2.6324	2.8183	2.1645	2.2035	1.1068	4.8164	3.5467	2.5544	3.1183		1.7885	3.0924	2.5171	3.1800	2.6240
H12	4.1704	2.6324	2.8183	2.1645	2.2035	1.1068	4.8164	3.5467	3.1183	2.5544	1.7885		2.5171	3.0924	2.6240	3.1800
H13	5.1431	2.1435	4.2573	1.1080	2.8276	2.1931	6.0477	2.4345	3.1800	2.6240	3.0924	2.5171		1.8043	4.4629	4.8138
H14	5.1431	2.1435	4.2573	1.1080	2.8276	2.1931	6.0477	2.4345	2.6240	3.1800	2.5171	3.0924	1.8043		4.8138	4.4629
H15	2.1435	5.1431	1.1080	4.2573	2.1931	2.8276	2.4345	6.0477	3.0924	2.5171	3.1800	2.6240	4.4629	4.8138		1.8043
H16	2.1435	5.1431	1.1080	4.2573	2.1931	2.8276	2.4345	6.0477	2.5171	3.0924	2.6240	3.1800	4.8138	4.4629	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.388	O1	C3	H15	110.155
O1	C3	H16	110.155	O2	C4	C6	106.388
O2	C4	H13	110.155	O2	C4	H14	110.155
C3	O1	H7	110.864	C3	C5	C6	111.735
C3	C5	H9	108.400	C3	C5	H10	108.400
C4	O2	H8	110.864	C4	C6	C5	111.735
C4	C6	H11	108.400	C4	C6	H12	108.400
C5	C3	H15	110.553	C5	C3	H16	110.553
C5	C6	H11	110.199	C5	C6	H12	110.199
C6	C4	H13	110.553	C6	C4	H14	110.553
C6	C5	H9	110.199	C6	C5	H10	110.199
H9	C5	H10	107.795	H11	C6	H12	107.795
H13	C4	H14	109.017	H15	C3	H16	109.017

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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