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	hartrees
Energy at 0K	-307.970154
Energy at 298.15K	-307.981853
HF Energy	-307.022595
Nuclear repulsion energy	244.494423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3855	3672	0.00
2	A_g	3081	2935	0.00
3	A_g	3022	2878	0.00
4	A_g	1529	1456	0.00
5	A_g	1491	1420	0.00
6	A_g	1478	1407	0.00
7	A_g	1388	1322	0.00
8	A_g	1282	1221	0.00
9	A_g	1115	1062	0.00
10	A_g	1094	1042	0.00
11	A_g	1064	1014	0.00
12	A_g	364	346	0.00
13	A_g	340	324	0.00
14	A_u	3154	3004	67.41
15	A_u	3068	2922	105.10
16	A_u	1329	1266	1.46
17	A_u	1223	1165	3.72
18	A_u	949	903	3.09
19	A_u	766	730	0.30
20	A_u	287	273	221.35
21	A_u	101	96	16.34
22	A_u	83	79	3.24
23	B_g	3134	2985	0.00
24	B_g	3068	2923	0.00
25	B_g	1316	1253	0.00
26	B_g	1293	1231	0.00
27	B_g	1185	1129	0.00
28	B_g	824	785	0.00
29	B_g	283	269	0.00
30	B_g	163	156	0.00
31	B_u	3855	3672	61.44
32	B_u	3086	2940	53.48
33	B_u	3022	2878	110.83
34	B_u	1531	1458	6.08
35	B_u	1500	1429	5.18
36	B_u	1473	1403	14.52
37	B_u	1309	1247	98.59
38	B_u	1212	1154	21.36
39	B_u	1110	1057	187.35
40	B_u	1026	977	1.01
41	B_u	525	500	36.39
42	B_u	136	129	5.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.516	2.643	0.000
O2	-1.516	-2.643	0.000
C3	1.516	1.221	0.000
C4	-1.516	-1.221	0.000
C5	0.067	0.761	0.000
C6	-0.067	-0.761	0.000
H7	2.441	2.921	0.000
H8	-2.441	-2.921	0.000
H9	-0.432	1.192	0.887
H10	-0.432	1.192	-0.887
H11	0.432	-1.192	0.887
H12	0.432	-1.192	-0.887
H13	-2.032	-0.813	-0.894
H14	-2.032	-0.813	0.894
H15	2.032	0.813	-0.894
H16	2.032	0.813	0.894

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0943	1.4221	4.9119	2.3754	3.7544	0.9661	6.8280	2.5862	2.5862	4.0832	4.0832	5.0332	5.0332	2.1012	2.1012
O2	6.0943		4.9119	1.4221	3.7544	2.3754	6.8280	0.9661	4.0832	4.0832	2.5862	2.5862	2.1012	2.1012	5.0332	5.0332
C3	1.4221	4.9119		3.8933	1.5206	2.5367	1.9354	5.7287	2.1410	2.1410	2.7904	2.7904	4.1864	4.1864	1.1098	1.1098
C4	4.9119	1.4221	3.8933		2.5367	1.5206	5.7287	1.9354	2.7904	2.7904	2.1410	2.1410	1.1098	1.1098	4.1864	4.1864
C5	2.3754	3.7544	1.5206	2.5367		1.5285	3.2100	4.4553	1.1053	1.1053	2.1766	2.1766	2.7716	2.7716	2.1599	2.1599
C6	3.7544	2.3754	2.5367	1.5206	1.5285		4.4553	3.2100	2.1766	2.1766	1.1053	1.1053	2.1599	2.1599	2.7716	2.7716
H7	0.9661	6.8280	1.9354	5.7287	3.2100	4.4553		7.6138	3.4690	3.4690	4.6629	4.6629	5.8952	5.8952	2.3259	2.3259
H8	6.8280	0.9661	5.7287	1.9354	4.4553	3.2100	7.6138		4.6629	4.6629	3.4690	3.4690	2.3259	2.3259	5.8952	5.8952
H9	2.5862	4.0832	2.1410	2.7904	1.1053	2.1766	3.4690	4.6629		1.7745	2.5364	3.0955	3.1228	2.5652	3.0642	2.4935
H10	2.5862	4.0832	2.1410	2.7904	1.1053	2.1766	3.4690	4.6629	1.7745		3.0955	2.5364	2.5652	3.1228	2.4935	3.0642
H11	4.0832	2.5862	2.7904	2.1410	2.1766	1.1053	4.6629	3.4690	2.5364	3.0955		1.7745	3.0642	2.4935	3.1228	2.5652
H12	4.0832	2.5862	2.7904	2.1410	2.1766	1.1053	4.6629	3.4690	3.0955	2.5364	1.7745		2.4935	3.0642	2.5652	3.1228
H13	5.0332	2.1012	4.1864	1.1098	2.7716	2.1599	5.8952	2.3259	3.1228	2.5652	3.0642	2.4935		1.7872	4.3776	4.7283
H14	5.0332	2.1012	4.1864	1.1098	2.7716	2.1599	5.8952	2.3259	2.5652	3.1228	2.4935	3.0642	1.7872		4.7283	4.3776
H15	2.1012	5.0332	1.1098	4.1864	2.1599	2.7716	2.3259	5.8952	3.0642	2.4935	3.1228	2.5652	4.3776	4.7283		1.7872
H16	2.1012	5.0332	1.1098	4.1864	2.1599	2.7716	2.3259	5.8952	2.4935	3.0642	2.5652	3.1228	4.7283	4.3776	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.602	O1	C3	H15	111.583
O1	C3	H16	111.583	O2	C4	C6	107.602
O2	C4	H13	111.583	O2	C4	H14	111.583
C3	O1	H7	106.710	C3	C5	C6	112.596
C3	C5	H9	108.197	C3	C5	H10	108.197
C4	O2	H8	106.710	C4	C6	C5	112.596
C4	C6	H11	108.197	C4	C6	H12	108.197
C5	C3	H15	109.400	C5	C3	H16	109.400
C5	C6	H11	110.430	C5	C6	H12	110.430
C6	C4	H13	109.400	C6	C4	H14	109.400
C6	C5	H9	110.430	C6	C5	H10	110.430
H9	C5	H10	106.782	H11	C6	H12	106.782
H13	C4	H14	107.253	H15	C3	H16	107.253

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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