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	hartrees
Energy at 0K	-309.010947
Energy at 298.15K	-309.022524
HF Energy	-309.010947
Nuclear repulsion energy	244.564074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3821	3697	0.00
2	A_g	3015	2917	0.00
3	A_g	2973	2876	0.00
4	A_g	1523	1474	0.00
5	A_g	1494	1446	0.00
6	A_g	1449	1402	0.00
7	A_g	1383	1338	0.00
8	A_g	1259	1218	0.00
9	A_g	1064	1029	0.00
10	A_g	1051	1017	0.00
11	A_g	1024	991	0.00
12	A_g	360	348	0.00
13	A_g	338	327	0.00
14	A_u	3068	2969	80.93
15	A_u	2996	2899	62.67
16	A_u	1326	1283	1.37
17	A_u	1218	1178	1.83
18	A_u	951	920	1.15
19	A_u	754	730	0.85
20	A_u	266	257	216.34
21	A_u	99	96	14.06
22	A_u	78	75	5.80
23	B_g	3044	2945	0.00
24	B_g	2998	2901	0.00
25	B_g	1323	1280	0.00
26	B_g	1287	1245	0.00
27	B_g	1175	1137	0.00
28	B_g	816	790	0.00
29	B_g	264	255	0.00
30	B_g	150	145	0.00
31	B_u	3821	3697	62.98
32	B_u	3024	2926	69.66
33	B_u	2973	2876	98.62
34	B_u	1529	1479	5.93
35	B_u	1503	1455	3.23
36	B_u	1451	1404	13.46
37	B_u	1310	1268	55.69
38	B_u	1208	1169	48.75
39	B_u	1055	1020	229.13
40	B_u	980	948	0.83
41	B_u	521	504	39.89
42	B_u	139	135	5.83

Atom	x (Å)	y (Å)	z (Å)
O1	1.496	2.669	0.000
O2	-1.496	-2.669	0.000
C3	1.496	1.246	0.000
C4	-1.496	-1.246	0.000
C5	0.055	0.762	0.000
C6	-0.055	-0.762	0.000
H7	2.398	2.998	0.000
H8	-2.398	-2.998	0.000
H9	-0.447	1.178	0.877
H10	-0.447	1.178	-0.877
H11	0.447	-1.178	0.877
H12	0.447	-1.178	-0.877
H13	-2.015	-0.855	-0.884
H14	-2.015	-0.855	0.884
H15	2.015	0.855	-0.884
H16	2.015	0.855	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1194	1.4229	4.9275	2.3902	3.7654	0.9600	6.8758	2.6014	2.6014	4.0831	4.0831	5.0527	5.0527	2.0832	2.0832
O2	6.1194		4.9275	1.4229	3.7654	2.3902	6.8758	0.9600	4.0831	4.0831	2.6014	2.6014	2.0832	2.0832	5.0527	5.0527
C3	1.4229	4.9275		3.8940	1.5204	2.5374	1.9704	5.7597	2.1330	2.1330	2.7834	2.7834	4.1862	4.1862	1.0971	1.0971
C4	4.9275	1.4229	3.8940		2.5374	1.5204	5.7597	1.9704	2.7834	2.7834	2.1330	2.1330	1.0971	1.0971	4.1862	4.1862
C5	2.3902	3.7654	1.5204	2.5374		1.5284	3.2386	4.4894	1.0928	1.0928	2.1655	2.1655	2.7716	2.7716	2.1523	2.1523
C6	3.7654	2.3902	2.5374	1.5204	1.5284		4.4894	3.2386	2.1655	2.1655	1.0928	1.0928	2.1523	2.1523	2.7716	2.7716
H7	0.9600	6.8758	1.9704	5.7597	3.2386	4.4894		7.6779	3.4891	3.4891	4.6922	4.6922	5.9247	5.9247	2.3493	2.3493
H8	6.8758	0.9600	5.7597	1.9704	4.4894	3.2386	7.6779		4.6922	4.6922	3.4891	3.4891	2.3493	2.3493	5.9247	5.9247
H9	2.6014	4.0831	2.1330	2.7834	1.0928	2.1655	3.4891	4.6922		1.7541	2.5207	3.0710	3.1139	2.5679	3.0442	2.4829
H10	2.6014	4.0831	2.1330	2.7834	1.0928	2.1655	3.4891	4.6922	1.7541		3.0710	2.5207	2.5679	3.1139	2.4829	3.0442
H11	4.0831	2.6014	2.7834	2.1330	2.1655	1.0928	4.6922	3.4891	2.5207	3.0710		1.7541	3.0442	2.4829	3.1139	2.5679
H12	4.0831	2.6014	2.7834	2.1330	2.1655	1.0928	4.6922	3.4891	3.0710	2.5207	1.7541		2.4829	3.0442	2.5679	3.1139
H13	5.0527	2.0832	4.1862	1.0971	2.7716	2.1523	5.9247	2.3493	3.1139	2.5679	3.0442	2.4829		1.7686	4.3776	4.7214
H14	5.0527	2.0832	4.1862	1.0971	2.7716	2.1523	5.9247	2.3493	2.5679	3.1139	2.4829	3.0442	1.7686		4.7214	4.3776
H15	2.0832	5.0527	1.0971	4.1862	2.1523	2.7716	2.3493	5.9247	3.0442	2.4829	3.1139	2.5679	4.3776	4.7214		1.7686
H16	2.0832	5.0527	1.0971	4.1862	2.1523	2.7716	2.3493	5.9247	2.4829	3.0442	2.5679	3.1139	4.7214	4.3776	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.556	O1	C3	H15	110.857
O1	C3	H16	110.857	O2	C4	C6	108.556
O2	C4	H13	110.857	O2	C4	H14	110.857
C3	O1	H7	110.041	C3	C5	C6	112.661
C3	C5	H9	108.310	C3	C5	H10	108.310
C4	O2	H8	110.041	C4	C6	C5	112.661
C4	C6	H11	108.310	C4	C6	H12	108.310
C5	C3	H15	109.567	C5	C3	H16	109.567
C5	C6	H11	110.299	C5	C6	H12	110.299
C6	C4	H13	109.567	C6	C4	H14	109.567
C6	C5	H9	110.299	C6	C5	H10	110.299
H9	C5	H10	106.754	H11	C6	H12	106.754
H13	C4	H14	107.424	H15	C3	H16	107.424

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.518
2	O	-0.518
3	C	-0.145
4	C	-0.145
5	C	-0.112
6	C	-0.112
7	H	0.101
8	H	0.101
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.161
14	H	0.161
15	H	0.161
16	H	0.161

	x	y	z
x	9.742	1.244	0.000
y	1.244	10.503	0.000
z	0.000	0.000	8.039

<r²>	286.719
(<r²>)^1/2	16.933

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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