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	hartrees
Energy at 0K	-59.161554
Energy at 298.15K	-59.173499
Nuclear repulsion energy	141.812852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4140	3740	0.00
2	A_g	3193	2884	0.00
3	A_g	3164	2858	0.00
4	A_g	1666	1505	0.00
5	A_g	1628	1470	0.00
6	A_g	1606	1451	0.00
7	A_g	1514	1368	0.00
8	A_g	1367	1235	0.00
9	A_g	1174	1060	0.00
10	A_g	1119	1011	0.00
11	A_g	1111	1004	0.00
12	A_g	382	345	0.00
13	A_g	359	324	0.00
14	A_u	3251	2937	191.80
15	A_u	3191	2883	91.90
16	A_u	1437	1298	0.99
17	A_u	1323	1195	8.35
18	A_u	1015	917	3.87
19	A_u	797	720	0.01
20	A_u	306	276	300.18
21	A_u	102	92	18.18
22	A_u	85	77	8.18
23	B_g	3224	2912	0.00
24	B_g	3195	2886	0.00
25	B_g	1428	1290	0.00
26	B_g	1397	1262	0.00
27	B_g	1279	1155	0.00
28	B_g	872	787	0.00
29	B_g	300	271	0.00
30	B_g	164	148	0.00
31	B_u	4140	3740	73.06
32	B_u	3196	2887	130.25
33	B_u	3164	2858	125.92
34	B_u	1667	1506	8.22
35	B_u	1638	1479	5.97
36	B_u	1596	1442	21.25
37	B_u	1424	1286	110.59
38	B_u	1298	1173	126.81
39	B_u	1181	1067	208.85
40	B_u	1047	946	0.51
41	B_u	551	498	42.95
42	B_u	149	134	7.98

Atom	x (Å)	y (Å)	z (Å)
O1	1.312	2.760	0.000
O2	-1.312	-2.760	0.000
C3	1.412	1.347	0.000
C4	-1.412	-1.347	0.000
C5	0.000	0.768	0.000
C6	0.000	-0.768	0.000
H7	2.180	3.136	0.000
H8	-2.180	-3.136	0.000
H9	-0.526	1.147	0.874
H10	-0.526	1.147	-0.874
H11	0.526	-1.147	0.874
H12	0.526	-1.147	-0.874
H13	-1.957	-1.006	-0.881
H14	-1.957	-1.006	0.881
H15	1.957	1.006	-0.881
H16	1.957	1.006	0.881

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1111	1.4162	4.9278	2.3846	3.7638	0.9468	6.8527	2.5964	2.5964	4.0798	4.0798	5.0637	5.0637	2.0657	2.0657
O2	6.1111		4.9278	1.4162	3.7638	2.3846	6.8527	0.9468	4.0798	4.0798	2.5964	2.5964	2.0657	2.0657	5.0637	5.0637
C3	1.4162	4.9278		3.9029	1.5260	2.5432	1.9475	5.7451	2.1353	2.1353	2.7875	2.7875	4.2027	4.2027	1.0907	1.0907
C4	4.9278	1.4162	3.9029		2.5432	1.5260	5.7451	1.9475	2.7875	2.7875	2.1353	2.1353	1.0907	1.0907	4.2027	4.2027
C5	2.3846	3.7638	1.5260	2.5432		1.5365	3.2191	4.4722	1.0882	1.0882	2.1701	2.1701	2.7846	2.7846	2.1593	2.1593
C6	3.7638	2.3846	2.5432	1.5260	1.5365		4.4722	3.2191	2.1701	2.1701	1.0882	1.0882	2.1593	2.1593	2.7846	2.7846
H7	0.9468	6.8527	1.9475	5.7451	3.2191	4.4722		7.6398	3.4706	3.4706	4.6745	4.6745	5.9207	5.9207	2.3163	2.3163
H8	6.8527	0.9468	5.7451	1.9475	4.4722	3.2191	7.6398		4.6745	4.6745	3.4706	3.4706	2.3163	2.3163	5.9207	5.9207
H9	2.5964	4.0798	2.1353	2.7875	1.0882	2.1701	3.4706	4.6745		1.7483	2.5239	3.0703	3.1251	2.5854	3.0439	2.4867
H10	2.5964	4.0798	2.1353	2.7875	1.0882	2.1701	3.4706	4.6745	1.7483		3.0703	2.5239	2.5854	3.1251	2.4867	3.0439
H11	4.0798	2.5964	2.7875	2.1353	2.1701	1.0882	4.6745	3.4706	2.5239	3.0703		1.7483	3.0439	2.4867	3.1251	2.5854
H12	4.0798	2.5964	2.7875	2.1353	2.1701	1.0882	4.6745	3.4706	3.0703	2.5239	1.7483		2.4867	3.0439	2.5854	3.1251
H13	5.0637	2.0657	4.2027	1.0907	2.7846	2.1593	5.9207	2.3163	3.1251	2.5854	3.0439	2.4867		1.7626	4.4006	4.7405
H14	5.0637	2.0657	4.2027	1.0907	2.7846	2.1593	5.9207	2.3163	2.5854	3.1251	2.4867	3.0439	1.7626		4.7405	4.4006
H15	2.0657	5.0637	1.0907	4.2027	2.1593	2.7846	2.3163	5.9207	3.0439	2.4867	3.1251	2.5854	4.4006	4.7405		1.7626
H16	2.0657	5.0637	1.0907	4.2027	2.1593	2.7846	2.3163	5.9207	2.4867	3.0439	2.5854	3.1251	4.7405	4.4006	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.227	O1	C3	H15	110.303
O1	C3	H16	110.303	O2	C4	C6	108.227
O2	C4	H13	110.303	O2	C4	H14	110.303
C3	O1	H7	109.401	C3	C5	C6	112.284
C3	C5	H9	108.366	C3	C5	H10	108.366
C4	O2	H8	109.401	C4	C6	C5	112.284
C4	C6	H11	108.366	C4	C6	H12	108.366
C5	C3	H15	110.101	C5	C3	H16	110.101
C5	C6	H11	110.378	C5	C6	H12	110.378
C6	C4	H13	110.101	C6	C4	H14	110.101
C6	C5	H9	110.378	C6	C5	H10	110.378
H9	C5	H10	106.889	H11	C6	H12	106.889
H13	C4	H14	107.810	H15	C3	H16	107.810

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

using model chemistry: HF/CEP-121G*

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	-0.667
2	O	-0.667
3	C	-0.044
4	C	-0.044
5	C	-0.289
6	C	-0.289
7	H	0.441
8	H	0.441
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126

	x	y	z
x	7.770	0.827	0.000
y	0.827	8.288	0.000
z	0.000	0.000	6.644

<r²>	231.347
(<r²>)^1/2	15.210

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

using model chemistry: HF/CEP-121G*

States and conformations

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