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	hartrees
Energy at 0K	-308.474905
Energy at 298.15K	-308.486372
Nuclear repulsion energy	243.427713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3642	3590	0.00
2	A_g	2970	2927	0.00
3	A_g	2891	2849	0.00
4	A_g	1507	1485	0.00
5	A_g	1473	1452	0.00
6	A_g	1432	1412	0.00
7	A_g	1351	1332	0.00
8	A_g	1249	1231	0.00
9	A_g	1070	1055	0.00
10	A_g	1044	1029	0.00
11	A_g	1014	999	0.00
12	A_g	351	346	0.00
13	A_g	330	325	0.00
14	A_u	3030	2986	75.02
15	A_u	2915	2873	127.89
16	A_u	1292	1274	2.94
17	A_u	1186	1169	2.00
18	A_u	925	912	2.44
19	A_u	746	735	0.81
20	A_u	280	276	236.70
21	A_u	94	93	15.31
22	A_u	79	78	3.44
23	B_g	3006	2963	0.00
24	B_g	2916	2874	0.00
25	B_g	1284	1266	0.00
26	B_g	1255	1237	0.00
27	B_g	1152	1135	0.00
28	B_g	799	788	0.00
29	B_g	277	273	0.00
30	B_g	152	150	0.00
31	B_u	3642	3590	12.80
32	B_u	2978	2936	62.13
33	B_u	2891	2849	125.51
34	B_u	1511	1490	7.36
35	B_u	1482	1461	3.54
36	B_u	1434	1413	17.86
37	B_u	1284	1266	91.82
38	B_u	1184	1167	27.92
39	B_u	1057	1042	196.82
40	B_u	981	967	2.28
41	B_u	509	501	37.94
42	B_u	136	134	5.53

Atom	x (Å)	y (Å)	z (Å)
O1	1.517	2.661	0.000
O2	-1.517	-2.661	0.000
C3	1.517	1.233	0.000
C4	-1.517	-1.233	0.000
C5	0.065	0.764	0.000
C6	-0.065	-0.764	0.000
H7	2.452	2.946	0.000
H8	-2.452	-2.946	0.000
H9	-0.439	1.194	0.887
H10	-0.439	1.194	-0.887
H11	0.439	-1.194	0.887
H12	0.439	-1.194	-0.887
H13	-2.038	-0.824	-0.895
H14	-2.038	-0.824	0.895
H15	2.038	0.824	-0.895
H16	2.038	0.824	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1257	1.4283	4.9357	2.3889	3.7723	0.9778	6.8696	2.6002	2.6002	4.0999	4.0999	5.0577	5.0577	2.1089	2.1089
O2	6.1257		4.9357	1.4283	3.7723	2.3889	6.8696	0.9778	4.0999	4.0999	2.6002	2.6002	2.1089	2.1089	5.0577	5.0577
C3	1.4283	4.9357		3.9088	1.5258	2.5469	1.9523	5.7631	2.1472	2.1472	2.7995	2.7995	4.2030	4.2030	1.1133	1.1133
C4	4.9357	1.4283	3.9088		2.5469	1.5258	5.7631	1.9523	2.7995	2.7995	2.1472	2.1472	1.1133	1.1133	4.2030	4.2030
C5	2.3889	3.7723	1.5258	2.5469		1.5334	3.2345	4.4832	1.1065	1.1065	2.1816	2.1816	2.7825	2.7825	2.1676	2.1676
C6	3.7723	2.3889	2.5469	1.5258	1.5334		4.4832	3.2345	2.1816	2.1816	1.1065	1.1065	2.1676	2.1676	2.7825	2.7825
H7	0.9778	6.8696	1.9523	5.7631	3.2345	4.4832		7.6662	3.4945	3.4945	4.6885	4.6885	5.9308	5.9308	2.3403	2.3403
H8	6.8696	0.9778	5.7631	1.9523	4.4832	3.2345	7.6662		4.6885	4.6885	3.4945	3.4945	2.3403	2.3403	5.9308	5.9308
H9	2.6002	4.0999	2.1472	2.7995	1.1065	2.1816	3.4945	4.6885		1.7735	2.5439	3.1011	3.1310	2.5749	3.0731	2.5041
H10	2.6002	4.0999	2.1472	2.7995	1.1065	2.1816	3.4945	4.6885	1.7735		3.1011	2.5439	2.5749	3.1310	2.5041	3.0731
H11	4.0999	2.6002	2.7995	2.1472	2.1816	1.1065	4.6885	3.4945	2.5439	3.1011		1.7735	3.0731	2.5041	3.1310	2.5749
H12	4.0999	2.6002	2.7995	2.1472	2.1816	1.1065	4.6885	3.4945	3.1011	2.5439	1.7735		2.5041	3.0731	2.5749	3.1310
H13	5.0577	2.1089	4.2030	1.1133	2.7825	2.1676	5.9308	2.3403	3.1310	2.5749	3.0731	2.5041		1.7891	4.3966	4.7467
H14	5.0577	2.1089	4.2030	1.1133	2.7825	2.1676	5.9308	2.3403	2.5749	3.1310	2.5041	3.0731	1.7891		4.7467	4.3966
H15	2.1089	5.0577	1.1133	4.2030	2.1676	2.7825	2.3403	5.9308	3.0731	2.5041	3.1310	2.5749	4.3966	4.7467		1.7891
H16	2.1089	5.0577	1.1133	4.2030	2.1676	2.7825	2.3403	5.9308	2.5041	3.0731	2.5749	3.1310	4.7467	4.3966	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.890	O1	C3	H15	111.550
O1	C3	H16	111.550	O2	C4	C6	107.890
O2	C4	H13	111.550	O2	C4	H14	111.550
C3	O1	H7	106.970	C3	C5	C6	112.723
C3	C5	H9	108.259	C3	C5	H10	108.259
C4	O2	H8	106.970	C4	C6	C5	112.723
C4	C6	H11	108.259	C4	C6	H12	108.259
C5	C3	H15	109.446	C5	C3	H16	109.446
C5	C6	H11	110.421	C5	C6	H12	110.421
C6	C4	H13	109.446	C6	C4	H14	109.446
C6	C5	H9	110.421	C6	C5	H10	110.421
H9	C5	H10	106.531	H11	C6	H12	106.531
H13	C4	H14	106.938	H15	C3	H16	106.938

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.585
2	O	-0.585
3	C	-0.077
4	C	-0.077
5	C	-0.299
6	C	-0.299
7	H	0.386
8	H	0.386
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129

	x	y	z
x	8.320	1.265	0.000
y	1.265	8.661	0.000
z	0.000	0.000	6.563

<r²>	287.018
(<r²>)^1/2	16.942

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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