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	hartrees
Energy at 0K	-308.474928
Energy at 298.15K	-308.486419
Nuclear repulsion energy	243.427582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3641	3581	0.00
2	A_g	2970	2921	0.00
3	A_g	2891	2844	0.00
4	A_g	1507	1482	0.00
5	A_g	1473	1449	0.00
6	A_g	1433	1409	0.00
7	A_g	1352	1330	0.00
8	A_g	1249	1229	0.00
9	A_g	1070	1052	0.00
10	A_g	1049	1032	0.00
11	A_g	1014	997	0.00
12	A_g	352	346	0.00
13	A_g	330	325	0.00
14	A_u	3030	2980	74.65
15	A_u	2916	2868	128.24
16	A_u	1293	1271	2.95
17	A_u	1187	1168	1.95
18	A_u	929	914	2.44
19	A_u	747	735	0.83
20	A_u	284	280	237.68
21	A_u	99	98	14.37
22	A_u	78	77	3.46
23	B_g	3007	2957	0.00
24	B_g	2917	2868	0.00
25	B_g	1287	1266	0.00
26	B_g	1255	1234	0.00
27	B_g	1152	1133	0.00
28	B_g	801	788	0.00
29	B_g	282	277	0.00
30	B_g	153	150	0.00
31	B_u	3641	3581	12.76
32	B_u	2979	2930	61.68
33	B_u	2892	2844	126.08
34	B_u	1511	1486	7.14
35	B_u	1482	1458	3.51
36	B_u	1433	1410	17.97
37	B_u	1285	1264	89.21
38	B_u	1187	1167	29.85
39	B_u	1057	1039	197.33
40	B_u	982	966	2.35
41	B_u	509	500	38.13
42	B_u	135	133	5.55

Atom	x (Å)	y (Å)	z (Å)
O1	1.517	2.661	0.000
O2	-1.517	-2.661	0.000
C3	1.517	1.232	0.000
C4	-1.517	-1.232	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	-0.438	1.194	0.887
H10	-0.438	1.194	-0.887
H11	0.438	-1.194	0.887
H12	0.438	-1.194	-0.887
H13	-2.039	-0.823	-0.895
H14	-2.039	-0.823	0.895
H15	2.039	0.823	-0.895
H16	2.039	0.823	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1255	1.4283	4.9357	2.3888	3.7723	0.9778	6.8696	2.5999	2.5999	4.0999	4.0999	5.0578	5.0578	2.1089	2.1089
O2	6.1255		4.9357	1.4283	3.7723	2.3888	6.8696	0.9778	4.0999	4.0999	2.5999	2.5999	2.1089	2.1089	5.0578	5.0578
C3	1.4283	4.9357		3.9089	1.5258	2.5470	1.9523	5.7632	2.1471	2.1471	2.7997	2.7997	4.2034	4.2034	1.1133	1.1133
C4	4.9357	1.4283	3.9089		2.5470	1.5258	5.7632	1.9523	2.7997	2.7997	2.1471	2.1471	1.1133	1.1133	4.2034	4.2034
C5	2.3888	3.7723	1.5258	2.5470		1.5333	3.2344	4.4833	1.1065	1.1065	2.1816	2.1816	2.7828	2.7828	2.1678	2.1678
C6	3.7723	2.3888	2.5470	1.5258	1.5333		4.4833	3.2344	2.1816	2.1816	1.1065	1.1065	2.1678	2.1678	2.7828	2.7828
H7	0.9778	6.8696	1.9523	5.7632	3.2344	4.4833		7.6663	3.4943	3.4943	4.6888	4.6888	5.9310	5.9310	2.3403	2.3403
H8	6.8696	0.9778	5.7632	1.9523	4.4833	3.2344	7.6663		4.6888	4.6888	3.4943	3.4943	2.3403	2.3403	5.9310	5.9310
H9	2.5999	4.0999	2.1471	2.7997	1.1065	2.1816	3.4943	4.6888		1.7737	2.5437	3.1011	3.1313	2.5753	3.0731	2.5042
H10	2.5999	4.0999	2.1471	2.7997	1.1065	2.1816	3.4943	4.6888	1.7737		3.1011	2.5437	2.5753	3.1313	2.5042	3.0731
H11	4.0999	2.5999	2.7997	2.1471	2.1816	1.1065	4.6888	3.4943	2.5437	3.1011		1.7737	3.0731	2.5042	3.1313	2.5753
H12	4.0999	2.5999	2.7997	2.1471	2.1816	1.1065	4.6888	3.4943	3.1011	2.5437	1.7737		2.5042	3.0731	2.5753	3.1313
H13	5.0578	2.1089	4.2034	1.1133	2.7828	2.1678	5.9310	2.3403	3.1313	2.5753	3.0731	2.5042		1.7890	4.3972	4.7472
H14	5.0578	2.1089	4.2034	1.1133	2.7828	2.1678	5.9310	2.3403	2.5753	3.1313	2.5042	3.0731	1.7890		4.7472	4.3972
H15	2.1089	5.0578	1.1133	4.2034	2.1678	2.7828	2.3403	5.9310	3.0731	2.5042	3.1313	2.5753	4.3972	4.7472		1.7890
H16	2.1089	5.0578	1.1133	4.2034	2.1678	2.7828	2.3403	5.9310	2.5042	3.0731	2.5753	3.1313	4.7472	4.3972	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.880	O1	C3	H15	111.549
O1	C3	H16	111.549	O2	C4	C6	107.880
O2	C4	H13	111.549	O2	C4	H14	111.549
C3	O1	H7	106.976	C3	C5	C6	112.731
C3	C5	H9	108.251	C3	C5	H10	108.251
C4	O2	H8	106.976	C4	C6	C5	112.731
C4	C6	H11	108.251	C4	C6	H12	108.251
C5	C3	H15	109.457	C5	C3	H16	109.457
C5	C6	H11	110.421	C5	C6	H12	110.421
C6	C4	H13	109.457	C6	C4	H14	109.457
C6	C5	H9	110.421	C6	C5	H10	110.421
H9	C5	H10	106.539	H11	C6	H12	106.539
H13	C4	H14	106.930	H15	C3	H16	106.930

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

using model chemistry: PBEPBEultrafine/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>	287.016
(<r²>)^1/2	16.942

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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