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	hartrees
Energy at 0K	-307.472552
Energy at 298.15K	-307.484187
HF Energy	-306.860501
Nuclear repulsion energy	241.186085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3645	3487	0.00
2	A_g	3060	2928	0.00
3	A_g	3025	2894	0.00
4	A_g	1596	1527	0.00
5	A_g	1569	1502	0.00
6	A_g	1486	1422	0.00
7	A_g	1419	1358	0.00
8	A_g	1280	1225	0.00
9	A_g	1095	1048	0.00
10	A_g	1058	1012	0.00
11	A_g	989	946	0.00
12	A_g	371	355	0.00
13	A_g	330	316	0.00
14	A_u	3130	2995	92.39
15	A_u	3067	2934	82.54
16	A_u	1367	1308	4.11
17	A_u	1224	1171	2.49
18	A_u	984	941	1.79
19	A_u	780	746	0.31
20	A_u	283	271	338.96
21	A_u	102	98	26.96
22	A_u	77	74	6.51
23	B_g	3106	2972	0.00
24	B_g	3068	2936	0.00
25	B_g	1359	1300	0.00
26	B_g	1325	1268	0.00
27	B_g	1201	1150	0.00
28	B_g	854	817	0.00
29	B_g	278	266	0.00
30	B_g	152	145	0.00
31	B_u	3645	3487	10.42
32	B_u	3068	2936	55.74
33	B_u	3024	2894	78.59
34	B_u	1600	1531	2.69
35	B_u	1577	1509	6.34
36	B_u	1488	1423	17.86
37	B_u	1349	1290	34.63
38	B_u	1233	1180	70.41
39	B_u	1046	1000	127.80
40	B_u	971	929	40.46
41	B_u	516	493	52.35
42	B_u	141	135	9.93

Atom	x (Å)	y (Å)	z (Å)
O1	1.270	2.823	0.000
O2	-1.270	-2.823	0.000
C3	1.415	1.355	0.000
C4	-1.415	-1.355	0.000
C5	0.000	0.773	0.000
C6	0.000	-0.773	0.000
H7	2.151	3.252	0.000
H8	-2.151	-3.252	0.000
H9	-0.530	1.156	0.885
H10	-0.530	1.156	-0.885
H11	0.530	-1.156	0.885
H12	0.530	-1.156	-0.885
H13	-1.968	-1.020	-0.893
H14	-1.968	-1.020	0.893
H15	1.968	1.020	-0.893
H16	1.968	1.020	0.893

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1914	1.4753	4.9665	2.4115	3.8141	0.9797	6.9719	2.6084	2.6084	4.1433	4.1433	5.1040	5.1040	2.1302	2.1302
O2	6.1914		4.9665	1.4753	3.8141	2.4115	6.9719	0.9797	4.1433	4.1433	2.6084	2.6084	2.1302	2.1302	5.1040	5.1040
C3	1.4753	4.9665		3.9182	1.5299	2.5556	2.0345	5.8256	2.1465	2.1465	2.8059	2.8059	4.2287	4.2287	1.1028	1.1028
C4	4.9665	1.4753	3.9182		2.5556	1.5299	5.8256	2.0345	2.8059	2.8059	2.1465	2.1465	1.1028	1.1028	4.2287	4.2287
C5	2.4115	3.8141	1.5299	2.5556		1.5464	3.2817	4.5636	1.1008	1.1008	2.1881	2.1881	2.8081	2.8081	2.1753	2.1753
C6	3.8141	2.4115	2.5556	1.5299	1.5464		4.5636	3.2817	2.1881	2.1881	1.1008	1.1008	2.1753	2.1753	2.8081	2.8081
H7	0.9797	6.9719	2.0345	5.8256	3.2817	4.5636		7.7975	3.5163	3.5163	4.7791	4.7791	6.0008	6.0008	2.4110	2.4110
H8	6.9719	0.9797	5.8256	2.0345	4.5636	3.2817	7.7975		4.7791	4.7791	3.5163	3.5163	2.4110	2.4110	6.0008	6.0008
H9	2.6084	4.1433	2.1465	2.8059	1.1008	2.1881	3.5163	4.7791		1.7708	2.5440	3.0997	3.1568	2.6081	3.0698	2.5021
H10	2.6084	4.1433	2.1465	2.8059	1.1008	2.1881	3.5163	4.7791	1.7708		3.0997	2.5440	2.6081	3.1568	2.5021	3.0698
H11	4.1433	2.6084	2.8059	2.1465	2.1881	1.1008	4.7791	3.5163	2.5440	3.0997		1.7708	3.0698	2.5021	3.1568	2.6081
H12	4.1433	2.6084	2.8059	2.1465	2.1881	1.1008	4.7791	3.5163	3.0997	2.5440	1.7708		2.5021	3.0698	2.6081	3.1568
H13	5.1040	2.1302	4.2287	1.1028	2.8081	2.1753	6.0008	2.4110	3.1568	2.6081	3.0698	2.5021		1.7864	4.4331	4.7795
H14	5.1040	2.1302	4.2287	1.1028	2.8081	2.1753	6.0008	2.4110	2.6081	3.1568	2.5021	3.0698	1.7864		4.7795	4.4331
H15	2.1302	5.1040	1.1028	4.2287	2.1753	2.8081	2.4110	6.0008	3.0698	2.5021	3.1568	2.6081	4.4331	4.7795		1.7864
H16	2.1302	5.1040	1.1028	4.2287	2.1753	2.8081	2.4110	6.0008	2.5021	3.0698	2.6081	3.1568	4.7795	4.4331	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.713	O1	C3	H15	110.599
O1	C3	H16	110.599	O2	C4	C6	106.713
O2	C4	H13	110.599	O2	C4	H14	110.599
C3	O1	H7	110.298	C3	C5	C6	112.348
C3	C5	H9	108.251	C3	C5	H10	108.251
C4	O2	H8	110.298	C4	C6	C5	112.348
C4	C6	H11	108.251	C4	C6	H12	108.251
C5	C3	H15	110.382	C5	C3	H16	110.382
C5	C6	H11	110.362	C5	C6	H12	110.362
C6	C4	H13	110.382	C6	C4	H14	110.382
C6	C5	H9	110.362	C6	C5	H10	110.362
H9	C5	H10	107.090	H11	C6	H12	107.090
H13	C4	H14	108.179	H15	C3	H16	108.179

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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