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	hartrees
Energy at 0K	-308.886355
Energy at 298.15K	-308.897943
Nuclear repulsion energy	244.282854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3825	3675	0.00
2	A_g	3035	2916	0.00
3	A_g	2970	2853	0.00
4	A_g	1543	1482	0.00
5	A_g	1509	1450	0.00
6	A_g	1470	1412	0.00
7	A_g	1393	1338	0.00
8	A_g	1269	1219	0.00
9	A_g	1091	1048	0.00
10	A_g	1061	1020	0.00
11	A_g	1032	992	0.00
12	A_g	360	346	0.00
13	A_g	337	324	0.00
14	A_u	3093	2972	86.01
15	A_u	2996	2879	114.95
16	A_u	1329	1276	2.03
17	A_u	1224	1177	3.29
18	A_u	954	917	2.65
19	A_u	764	734	0.48
20	A_u	275	264	240.30
21	A_u	98	94	18.06
22	A_u	80	77	1.76
23	B_g	3069	2949	0.00
24	B_g	2998	2880	0.00
25	B_g	1323	1271	0.00
26	B_g	1291	1240	0.00
27	B_g	1186	1140	0.00
28	B_g	822	790	0.00
29	B_g	271	261	0.00
30	B_g	155	149	0.00
31	B_u	3825	3675	25.98
32	B_u	3043	2924	66.11
33	B_u	2969	2853	113.77
34	B_u	1547	1486	7.01
35	B_u	1518	1459	2.79
36	B_u	1470	1412	20.14
37	B_u	1316	1264	74.60
38	B_u	1212	1165	54.40
39	B_u	1080	1038	205.85
40	B_u	993	954	2.48
41	B_u	522	501	38.72
42	B_u	138	132	5.89

Atom	x (Å)	y (Å)	z (Å)
O1	1.283	2.774	0.000
O2	-1.283	-2.774	0.000
C3	1.404	1.356	0.000
C4	-1.404	-1.356	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	2.173	3.149	0.000
H8	-2.173	-3.149	0.000
H9	-0.533	1.148	0.880
H10	-0.533	1.148	-0.880
H11	0.533	-1.148	0.880
H12	0.533	-1.148	-0.880
H13	-1.955	-1.001	-0.887
H14	-1.955	-1.001	0.887
H15	1.955	1.001	-0.887
H16	1.955	1.001	0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1132	1.4237	4.9270	2.3833	3.7655	0.9653	6.8578	2.5917	2.5917	4.0892	4.0892	5.0524	5.0524	2.0931	2.0931
O2	6.1132		4.9270	1.4237	3.7655	2.3833	6.8578	0.9653	4.0892	4.0892	2.5917	2.5917	2.0931	2.0931	5.0524	5.0524
C3	1.4237	4.9270		3.9030	1.5226	2.5439	1.9515	5.7519	2.1375	2.1375	2.7930	2.7930	4.1980	4.1980	1.1026	1.1026
C4	4.9270	1.4237	3.9030		2.5439	1.5226	5.7519	1.9515	2.7930	2.7930	2.1375	2.1375	1.1026	1.1026	4.1980	4.1980
C5	2.3833	3.7655	1.5226	2.5439		1.5318	3.2250	4.4776	1.0973	1.0973	2.1730	2.1730	2.7806	2.7806	2.1596	2.1596
C6	3.7655	2.3833	2.5439	1.5226	1.5318		4.4776	3.2250	2.1730	2.1730	1.0973	1.0973	2.1596	2.1596	2.7806	2.7806
H7	0.9653	6.8578	1.9515	5.7519	3.2250	4.4776		7.6520	3.4784	3.4784	4.6829	4.6829	5.9204	5.9204	2.3340	2.3340
H8	6.8578	0.9653	5.7519	1.9515	4.4776	3.2250	7.6520		4.6829	4.6829	3.4784	3.4784	2.3340	2.3340	5.9204	5.9204
H9	2.5917	4.0892	2.1375	2.7930	1.0973	2.1730	3.4784	4.6829		1.7590	2.5321	3.0831	3.1244	2.5772	3.0550	2.4927
H10	2.5917	4.0892	2.1375	2.7930	1.0973	2.1730	3.4784	4.6829	1.7590		3.0831	2.5321	2.5772	3.1244	2.4927	3.0550
H11	4.0892	2.5917	2.7930	2.1375	2.1730	1.0973	4.6829	3.4784	2.5321	3.0831		1.7590	3.0550	2.4927	3.1244	2.5772
H12	4.0892	2.5917	2.7930	2.1375	2.1730	1.0973	4.6829	3.4784	3.0831	2.5321	1.7590		2.4927	3.0550	2.5772	3.1244
H13	5.0524	2.0931	4.1980	1.1026	2.7806	2.1596	5.9204	2.3340	3.1244	2.5772	3.0550	2.4927		1.7736	4.3931	4.7376
H14	5.0524	2.0931	4.1980	1.1026	2.7806	2.1596	5.9204	2.3340	2.5772	3.1244	2.4927	3.0550	1.7736		4.7376	4.3931
H15	2.0931	5.0524	1.1026	4.1980	2.1596	2.7806	2.3340	5.9204	3.0550	2.4927	3.1244	2.5772	4.3931	4.7376		1.7736
H16	2.0931	5.0524	1.1026	4.1980	2.1596	2.7806	2.3340	5.9204	2.4927	3.0550	2.5772	3.1244	4.7376	4.3931	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.925	O1	C3	H15	111.255
O1	C3	H16	111.255	O2	C4	C6	107.925
O2	C4	H13	111.255	O2	C4	H14	111.255
C3	O1	H7	107.999	C3	C5	C6	112.787
C3	C5	H9	108.245	C3	C5	H10	108.245
C4	O2	H8	107.999	C4	C6	C5	112.787
C4	C6	H11	108.245	C4	C6	H12	108.245
C5	C3	H15	109.663	C5	C3	H16	109.663
C5	C6	H11	110.392	C5	C6	H12	110.392
C6	C4	H13	109.663	C6	C4	H14	109.663
C6	C5	H9	110.392	C6	C5	H10	110.392
H9	C5	H10	106.548	H11	C6	H12	106.548
H13	C4	H14	107.077	H15	C3	H16	107.077

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

using model chemistry: B3LYP/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	-0.544
2	O	-0.544
3	C	0.061
4	C	0.061
5	C	-0.189
6	C	-0.189
7	H	0.305
8	H	0.305
9	H	0.105
10	H	0.105
11	H	0.105
12	H	0.105
13	H	0.078
14	H	0.078
15	H	0.078
16	H	0.078

	x	y	z
x	7.882	1.158	0.000
y	1.158	8.619	0.000
z	0.000	0.000	6.468

<r²>	286.009
(<r²>)^1/2	16.912

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

using model chemistry: B3LYP/6-31G**

States and conformations

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