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	hartrees
Energy at 0K	-307.506610
Energy at 298.15K	-307.518029
HF Energy	-306.919508
Nuclear repulsion energy	239.259364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3654	3519	0.00
2	A_g	3041	2928	0.00
3	A_g	3012	2901	0.00
4	A_g	1553	1495	0.00
5	A_g	1537	1480	0.00
6	A_g	1468	1414	0.00
7	A_g	1421	1369	0.00
8	A_g	1258	1211	0.00
9	A_g	1081	1041	0.00
10	A_g	1034	996	0.00
11	A_g	965	929	0.00
12	A_g	357	344	0.00
13	A_g	320	308	0.00
14	A_u	3121	3006	124.39
15	A_u	3069	2956	71.84
16	A_u	1344	1295	4.80
17	A_u	1203	1159	3.40
18	A_u	974	938	0.74
19	A_u	797	767	1.85
20	A_u	257	247	354.10
21	A_u	95	92	29.03
22	A_u	71	69	12.06
23	B_g	3099	2985	0.00
24	B_g	3070	2957	0.00
25	B_g	1334	1285	0.00
26	B_g	1309	1260	0.00
27	B_g	1182	1138	0.00
28	B_g	854	823	0.00
29	B_g	248	239	0.00
30	B_g	138	133	0.00
31	B_u	3654	3519	13.77
32	B_u	3047	2935	78.18
33	B_u	3012	2901	110.07
34	B_u	1557	1500	5.42
35	B_u	1539	1482	4.02
36	B_u	1470	1416	19.33
37	B_u	1332	1282	27.68
38	B_u	1212	1167	74.53
39	B_u	1030	992	129.12
40	B_u	944	909	51.39
41	B_u	500	481	53.66
42	B_u	135	130	10.82

Atom	x (Å)	y (Å)	z (Å)
O1	1.295	2.839	0.000
O2	-1.295	-2.839	0.000
C3	1.434	1.353	0.000
C4	-1.434	-1.353	0.000
C5	0.000	0.781	0.000
C6	0.000	-0.781	0.000
H7	2.178	3.274	0.000
H8	-2.178	-3.274	0.000
H9	-0.529	1.163	0.894
H10	-0.529	1.163	-0.894
H11	0.529	-1.163	0.894
H12	0.529	-1.163	-0.894
H13	-1.985	-1.021	-0.902
H14	-1.985	-1.021	0.902
H15	1.985	1.021	-0.902
H16	1.985	1.021	0.902

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2399	1.4924	5.0013	2.4313	3.8440	0.9848	7.0304	2.6329	2.6329	4.1713	4.1713	5.1445	5.1445	2.1435	2.1435
O2	6.2399		5.0013	1.4924	3.8440	2.4313	7.0304	0.9848	4.1713	4.1713	2.6329	2.6329	2.1435	2.1435	5.1445	5.1445
C3	1.4924	5.0013		3.9424	1.5436	2.5706	2.0605	5.8697	2.1648	2.1648	2.8192	2.8192	4.2586	4.2586	1.1080	1.1080
C4	5.0013	1.4924	3.9424		2.5706	1.5436	5.8697	2.0605	2.8192	2.8192	2.1648	2.1648	1.1080	1.1080	4.2586	4.2586
C5	2.4313	3.8440	1.5436	2.5706		1.5616	3.3107	4.6029	1.1069	1.1069	2.2039	2.2039	2.8284	2.8284	2.1935	2.1935
C6	3.8440	2.4313	2.5706	1.5436	1.5616		4.6029	3.3107	2.2039	2.2039	1.1069	1.1069	2.1935	2.1935	2.8284	2.8284
H7	0.9848	7.0304	2.0605	5.8697	3.3107	4.6029		7.8649	3.5472	3.5472	4.8176	4.8176	6.0491	6.0491	2.4349	2.4349
H8	7.0304	0.9848	5.8697	2.0605	4.6029	3.3107	7.8649		4.8176	4.8176	3.5472	3.5472	2.4349	2.4349	6.0491	6.0491
H9	2.6329	4.1713	2.1648	2.8192	1.1069	2.2039	3.5472	4.8176		1.7885	2.5549	3.1187	3.1807	2.6250	3.0927	2.5176
H10	2.6329	4.1713	2.1648	2.8192	1.1069	2.2039	3.5472	4.8176	1.7885		3.1187	2.5549	2.6250	3.1807	2.5176	3.0927
H11	4.1713	2.6329	2.8192	2.1648	2.2039	1.1069	4.8176	3.5472	2.5549	3.1187		1.7885	3.0927	2.5176	3.1807	2.6250
H12	4.1713	2.6329	2.8192	2.1648	2.2039	1.1069	4.8176	3.5472	3.1187	2.5549	1.7885		2.5176	3.0927	2.6250	3.1807
H13	5.1445	2.1435	4.2586	1.1080	2.8284	2.1935	6.0491	2.4349	3.1807	2.6250	3.0927	2.5176		1.8041	4.4642	4.8150
H14	5.1445	2.1435	4.2586	1.1080	2.8284	2.1935	6.0491	2.4349	2.6250	3.1807	2.5176	3.0927	1.8041		4.8150	4.4642
H15	2.1435	5.1445	1.1080	4.2586	2.1935	2.8284	2.4349	6.0491	3.0927	2.5176	3.1807	2.6250	4.4642	4.8150		1.8041
H16	2.1435	5.1445	1.1080	4.2586	2.1935	2.8284	2.4349	6.0491	2.5176	3.0927	2.6250	3.1807	4.8150	4.4642	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.404	O1	C3	H15	110.157
O1	C3	H16	110.157	O2	C4	C6	106.404
O2	C4	H13	110.157	O2	C4	H14	110.157
C3	O1	H7	110.904	C3	C5	C6	111.750
C3	C5	H9	108.398	C3	C5	H10	108.398
C4	O2	H8	110.904	C4	C6	C5	111.750
C4	C6	H11	108.398	C4	C6	H12	108.398
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	107.786	H11	C6	H12	107.786
H13	C4	H14	108.998	H15	C3	H16	108.998

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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