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	hartrees
Energy at 0K	-308.886176
Energy at 298.15K	-308.897782
Nuclear repulsion energy	244.146709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3785	3672	0.00
2	A_g	3019	2928	0.00
3	A_g	2949	2861	0.00
4	A_g	1500	1455	0.00
5	A_g	1470	1426	0.00
6	A_g	1454	1410	0.00
7	A_g	1378	1337	0.00
8	A_g	1265	1227	0.00
9	A_g	1088	1055	0.00
10	A_g	1068	1036	0.00
11	A_g	1037	1006	0.00
12	A_g	361	350	0.00
13	A_g	336	326	0.00
14	A_u	3075	2982	89.85
15	A_u	2975	2886	118.50
16	A_u	1311	1272	1.28
17	A_u	1203	1166	2.76
18	A_u	942	914	2.48
19	A_u	764	741	0.76
20	A_u	276	268	213.74
21	A_u	100	97	16.60
22	A_u	80	77	1.43
23	B_g	3051	2959	0.00
24	B_g	2976	2887	0.00
25	B_g	1303	1264	0.00
26	B_g	1273	1235	0.00
27	B_g	1166	1131	0.00
28	B_g	819	795	0.00
29	B_g	272	264	0.00
30	B_g	157	152	0.00
31	B_u	3785	3672	41.77
32	B_u	3025	2934	69.10
33	B_u	2949	2861	122.66
34	B_u	1505	1460	5.57
35	B_u	1479	1435	2.97
36	B_u	1452	1408	15.37
37	B_u	1303	1264	80.16
38	B_u	1203	1167	43.88
39	B_u	1079	1047	204.07
40	B_u	997	968	0.81
41	B_u	521	505	35.91
42	B_u	136	132	5.28

Atom	x (Å)	y (Å)	z (Å)
O1	1.268	2.777	0.000
O2	-1.268	-2.777	0.000
C3	1.400	1.361	0.000
C4	-1.400	-1.361	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	2.158	3.158	0.000
H8	-2.158	-3.158	0.000
H9	-0.539	1.150	0.884
H10	-0.539	1.150	-0.884
H11	0.539	-1.150	0.884
H12	0.539	-1.150	-0.884
H13	-1.957	-1.006	-0.892
H14	-1.957	-1.006	0.892
H15	1.957	1.006	-0.892
H16	1.957	1.006	0.892

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1067	1.4225	4.9240	2.3791	3.7623	0.9673	6.8533	2.5875	2.5875	4.0915	4.0915	5.0513	5.0513	2.0994	2.0994
O2	6.1067		4.9240	1.4225	3.7623	2.3791	6.8533	0.9673	4.0915	4.0915	2.5875	2.5875	2.0994	2.0994	5.0513	5.0513
C3	1.4225	4.9240		3.9046	1.5215	2.5451	1.9504	5.7512	2.1408	2.1408	2.7981	2.7981	4.2032	4.2032	1.1103	1.1103
C4	4.9240	1.4225	3.9046		2.5451	1.5215	5.7512	1.9504	2.7981	2.7981	2.1408	2.1408	1.1103	1.1103	4.2032	4.2032
C5	2.3791	3.7623	1.5215	2.5451		1.5292	3.2224	4.4769	1.1048	1.1048	2.1767	2.1767	2.7860	2.7860	2.1644	2.1644
C6	3.7623	2.3791	2.5451	1.5215	1.5292		4.4769	3.2224	2.1767	2.1767	1.1048	1.1048	2.1644	2.1644	2.7860	2.7860
H7	0.9673	6.8533	1.9504	5.7512	3.2224	4.4769		7.6495	3.4761	3.4761	4.6866	4.6866	5.9218	5.9218	2.3382	2.3382
H8	6.8533	0.9673	5.7512	1.9504	4.4769	3.2224	7.6495		4.6866	4.6866	3.4761	3.4761	2.3382	2.3382	5.9218	5.9218
H9	2.5875	4.0915	2.1408	2.7981	1.1048	2.1767	3.4761	4.6866		1.7686	2.5399	3.0950	3.1335	2.5811	3.0667	2.4996
H10	2.5875	4.0915	2.1408	2.7981	1.1048	2.1767	3.4761	4.6866	1.7686		3.0950	2.5399	2.5811	3.1335	2.4996	3.0667
H11	4.0915	2.5875	2.7981	2.1408	2.1767	1.1048	4.6866	3.4761	2.5399	3.0950		1.7686	3.0667	2.4996	3.1335	2.5811
H12	4.0915	2.5875	2.7981	2.1408	2.1767	1.1048	4.6866	3.4761	3.0950	2.5399	1.7686		2.4996	3.0667	2.5811	3.1335
H13	5.0513	2.0994	4.2032	1.1103	2.7860	2.1644	5.9218	2.3382	3.1335	2.5811	3.0667	2.4996		1.7849	4.4010	4.7491
H14	5.0513	2.0994	4.2032	1.1103	2.7860	2.1644	5.9218	2.3382	2.5811	3.1335	2.4996	3.0667	1.7849		4.7491	4.4010
H15	2.0994	5.0513	1.1103	4.2032	2.1644	2.7860	2.3382	5.9218	3.0667	2.4996	3.1335	2.5811	4.4010	4.7491		1.7849
H16	2.0994	5.0513	1.1103	4.2032	2.1644	2.7860	2.3382	5.9218	2.4996	3.0667	2.5811	3.1335	4.7491	4.4010	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.784	O1	C3	H15	111.373
O1	C3	H16	111.373	O2	C4	C6	107.784
O2	C4	H13	111.373	O2	C4	H14	111.373
C3	O1	H7	107.882	C3	C5	C6	113.078
C3	C5	H9	108.158	C3	C5	H10	108.158
C4	O2	H8	107.882	C4	C6	C5	113.078
C4	C6	H11	108.158	C4	C6	H12	108.158
C5	C3	H15	109.662	C5	C3	H16	109.662
C5	C6	H11	110.421	C5	C6	H12	110.421
C6	C4	H13	109.662	C6	C4	H14	109.662
C6	C5	H9	110.421	C6	C5	H10	110.421
H9	C5	H10	106.340	H11	C6	H12	106.340
H13	C4	H14	106.985	H15	C3	H16	106.985

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	O	-0.267
2	O	-0.267
3	C	0.139
4	C	0.139
5	C	-0.028
6	C	-0.028
7	H	0.136
8	H	0.136
9	H	0.012
10	H	0.012
11	H	0.012
12	H	0.012
13	H	-0.002
14	H	-0.002
15	H	-0.002
16	H	-0.002

	x	y	z
x	8.298	1.152	0.000
y	1.152	8.927	0.000
z	0.000	0.000	6.737

<r²>	285.946
(<r²>)^1/2	16.910

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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