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	hartrees
Energy at 0K	-308.115015
Energy at 298.15K	-308.126715
HF Energy	-307.060046
Nuclear repulsion energy	245.502666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3856	3652	0.00
2	A_g	3083	2920	0.00
3	A_g	3035	2874	0.00
4	A_g	1569	1486	0.00
5	A_g	1531	1450	0.00
6	A_g	1501	1422	0.00
7	A_g	1411	1336	0.00
8	A_g	1297	1229	0.00
9	A_g	1114	1055	0.00
10	A_g	1100	1042	0.00
11	A_g	1069	1013	0.00
12	A_g	369	350	0.00
13	A_g	347	328	0.00
14	A_u	3155	2988	71.96
15	A_u	3078	2915	89.54
16	A_u	1361	1289	1.92
17	A_u	1245	1179	3.56
18	A_u	971	919	3.53
19	A_u	765	724	0.69
20	A_u	278	264	284.99
21	A_u	97	92	17.59
22	A_u	82	77	8.78
23	B_g	3133	2968	0.00
24	B_g	3079	2916	0.00
25	B_g	1351	1279	0.00
26	B_g	1323	1253	0.00
27	B_g	1205	1141	0.00
28	B_g	835	791	0.00
29	B_g	273	259	0.00
30	B_g	161	153	0.00
31	B_u	3856	3652	36.88
32	B_u	3091	2927	58.08
33	B_u	3034	2874	105.87
34	B_u	1571	1488	5.93
35	B_u	1541	1459	5.32
36	B_u	1499	1420	8.65
37	B_u	1330	1260	113.33
38	B_u	1233	1167	40.96
39	B_u	1113	1055	184.05
40	B_u	1029	974	1.32
41	B_u	533	505	44.36
42	B_u	140	133	7.71

Atom	x (Å)	y (Å)	z (Å)
O1	1.281	2.754	0.000
O2	-1.281	-2.754	0.000
C3	1.399	1.339	0.000
C4	-1.399	-1.339	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.164	3.130	0.000
H8	-2.164	-3.130	0.000
H9	-0.527	1.145	0.880
H10	-0.527	1.145	-0.880
H11	0.527	-1.145	0.880
H12	0.527	-1.145	-0.880
H13	-1.943	-0.988	-0.889
H14	-1.943	-0.988	0.889
H15	1.943	0.988	-0.889
H16	1.943	0.988	0.889

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0752	1.4208	4.8924	2.3684	3.7426	0.9600	6.8184	2.5750	2.5750	4.0684	4.0684	5.0192	5.0192	2.0851	2.0851
O2	6.0752		4.8924	1.4208	3.7426	2.3684	6.8184	0.9600	4.0684	4.0684	2.5750	2.5750	2.0851	2.0851	5.0192	5.0192
C3	1.4208	4.8924		3.8730	1.5134	2.5242	1.9476	5.7153	2.1265	2.1265	2.7760	2.7760	4.1686	4.1686	1.0991	1.0991
C4	4.8924	1.4208	3.8730		2.5242	1.5134	5.7153	1.9476	2.7760	2.7760	2.1265	2.1265	1.0991	1.0991	4.1686	4.1686
C5	2.3684	3.7426	1.5134	2.5242		1.5244	3.2076	4.4532	1.0951	1.0951	2.1659	2.1659	2.7623	2.7623	2.1487	2.1487
C6	3.7426	2.3684	2.5242	1.5134	1.5244		4.4532	3.2076	2.1659	2.1659	1.0951	1.0951	2.1487	2.1487	2.7623	2.7623
H7	0.9600	6.8184	1.9476	5.7153	3.2076	4.4532		7.6102	3.4575	3.4575	4.6618	4.6618	5.8839	5.8839	2.3288	2.3288
H8	6.8184	0.9600	5.7153	1.9476	4.4532	3.2076	7.6102		4.6618	4.6618	3.4575	3.4575	2.3288	2.3288	5.8839	5.8839
H9	2.5750	4.0684	2.1265	2.7760	1.0951	2.1659	3.4575	4.6618		1.7607	2.5213	3.0752	3.1126	2.5611	3.0422	2.4751
H10	2.5750	4.0684	2.1265	2.7760	1.0951	2.1659	3.4575	4.6618	1.7607		3.0752	2.5213	2.5611	3.1126	2.4751	3.0422
H11	4.0684	2.5750	2.7760	2.1265	2.1659	1.0951	4.6618	3.4575	2.5213	3.0752		1.7607	3.0422	2.4751	3.1126	2.5611
H12	4.0684	2.5750	2.7760	2.1265	2.1659	1.0951	4.6618	3.4575	3.0752	2.5213	1.7607		2.4751	3.0422	2.5611	3.1126
H13	5.0192	2.0851	4.1686	1.0991	2.7623	2.1487	5.8839	2.3288	3.1126	2.5611	3.0422	2.4751		1.7770	4.3605	4.7087
H14	5.0192	2.0851	4.1686	1.0991	2.7623	2.1487	5.8839	2.3288	2.5611	3.1126	2.4751	3.0422	1.7770		4.7087	4.3605
H15	2.0851	5.0192	1.0991	4.1686	2.1487	2.7623	2.3288	5.8839	3.0422	2.4751	3.1126	2.5611	4.3605	4.7087		1.7770
H16	2.0851	5.0192	1.0991	4.1686	2.1487	2.7623	2.3288	5.8839	2.4751	3.0422	2.5611	3.1126	4.7087	4.3605	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.596	O1	C3	H15	111.033
O1	C3	H16	111.033	O2	C4	C6	107.596
O2	C4	H13	111.033	O2	C4	H14	111.033
C3	O1	H7	108.214	C3	C5	C6	112.390
C3	C5	H9	108.148	C3	C5	H10	108.148
C4	O2	H8	108.214	C4	C6	C5	112.390
C4	C6	H11	108.148	C4	C6	H12	108.148
C5	C3	H15	109.650	C5	C3	H16	109.650
C5	C6	H11	110.479	C5	C6	H12	110.479
C6	C4	H13	109.650	C6	C4	H14	109.650
C6	C5	H9	110.479	C6	C5	H10	110.479
H9	C5	H10	107.006	H11	C6	H12	107.006
H13	C4	H14	107.874	H15	C3	H16	107.874

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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