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	hartrees
Energy at 0K	-307.135535
Energy at 298.15K	-307.147486
HF Energy	-307.135535
Nuclear repulsion energy	246.544995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4184	3792	0.00
2	A_g	3160	2864	0.00
3	A_g	3130	2837	0.00
4	A_g	1652	1497	0.00
5	A_g	1617	1465	0.00
6	A_g	1595	1446	0.00
7	A_g	1512	1371	0.00
8	A_g	1361	1234	0.00
9	A_g	1178	1068	0.00
10	A_g	1119	1014	0.00
11	A_g	1111	1007	0.00
12	A_g	386	349	0.00
13	A_g	364	330	0.00
14	A_u	3214	2913	141.75
15	A_u	3149	2854	72.26
16	A_u	1439	1304	0.56
17	A_u	1328	1204	6.10
18	A_u	1020	925	2.46
19	A_u	804	729	0.18
20	A_u	283	257	250.54
21	A_u	105	95	18.50
22	A_u	89	81	5.07
23	B_g	3185	2887	0.00
24	B_g	3152	2857	0.00
25	B_g	1428	1294	0.00
26	B_g	1401	1270	0.00
27	B_g	1282	1162	0.00
28	B_g	874	792	0.00
29	B_g	278	252	0.00
30	B_g	171	155	0.00
31	B_u	4184	3792	120.94
32	B_u	3166	2870	104.59
33	B_u	3130	2837	100.64
34	B_u	1655	1500	6.60
35	B_u	1626	1474	4.55
36	B_u	1591	1442	16.45
37	B_u	1421	1288	84.62
38	B_u	1299	1177	92.26
39	B_u	1180	1070	228.32
40	B_u	1048	950	0.92
41	B_u	561	509	39.92
42	B_u	151	137	6.53

Atom	x (Å)	y (Å)	z (Å)
O1	1.487	2.658	0.000
O2	-1.487	-2.658	0.000
C3	1.487	1.251	0.000
C4	-1.487	-1.251	0.000
C5	0.053	0.761	0.000
C6	-0.053	-0.761	0.000
H7	2.369	2.979	0.000
H8	-2.369	-2.979	0.000
H9	-0.447	1.172	0.871
H10	-0.447	1.172	-0.871
H11	0.447	-1.172	0.871
H12	0.447	-1.172	-0.871
H13	-2.013	-0.884	-0.877
H14	-2.013	-0.884	0.877
H15	2.013	0.884	-0.877
H16	2.013	0.884	0.877

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0913	1.4066	4.9122	2.3785	3.7494	0.9382	6.8298	2.5903	2.5903	4.0626	4.0626	5.0558	5.0558	2.0475	2.0475
O2	6.0913		4.9122	1.4066	3.7494	2.3785	6.8298	0.9382	4.0626	4.0626	2.5903	2.5903	2.0475	2.0475	5.0558	5.0558
C3	1.4066	4.9122		3.8874	1.5163	2.5338	1.9398	5.7242	2.1232	2.1232	2.7768	2.7768	4.1925	4.1925	1.0861	1.0861
C4	4.9122	1.4066	3.8874		2.5338	1.5163	5.7242	1.9398	2.7768	2.7768	2.1232	2.1232	1.0861	1.0861	4.1925	4.1925
C5	2.3785	3.7494	1.5163	2.5338		1.5251	3.2072	4.4554	1.0849	1.0849	2.1560	2.1560	2.7818	2.7818	2.1506	2.1506
C6	3.7494	2.3785	2.5338	1.5163	1.5251		4.4554	3.2072	2.1560	2.1560	1.0849	1.0849	2.1506	2.1506	2.7818	2.7818
H7	0.9382	6.8298	1.9398	5.7242	3.2072	4.4554		7.6123	3.4577	3.4577	4.6562	4.6562	5.9066	5.9066	2.2993	2.2993
H8	6.8298	0.9382	5.7242	1.9398	4.4554	3.2072	7.6123		4.6562	4.6562	3.4577	3.4577	2.2993	2.2993	5.9066	5.9066
H9	2.5903	4.0626	2.1232	2.7768	1.0849	2.1560	3.4577	4.6562		1.7412	2.5086	3.0536	3.1190	2.5836	3.0312	2.4769
H10	2.5903	4.0626	2.1232	2.7768	1.0849	2.1560	3.4577	4.6562	1.7412		3.0536	2.5086	2.5836	3.1190	2.4769	3.0312
H11	4.0626	2.5903	2.7768	2.1232	2.1560	1.0849	4.6562	3.4577	2.5086	3.0536		1.7412	3.0312	2.4769	3.1190	2.5836
H12	4.0626	2.5903	2.7768	2.1232	2.1560	1.0849	4.6562	3.4577	3.0536	2.5086	1.7412		2.4769	3.0312	2.5836	3.1190
H13	5.0558	2.0475	4.1925	1.0861	2.7818	2.1506	5.9066	2.2993	3.1190	2.5836	3.0312	2.4769		1.7536	4.3962	4.7330
H14	5.0558	2.0475	4.1925	1.0861	2.7818	2.1506	5.9066	2.2993	2.5836	3.1190	2.4769	3.0312	1.7536		4.7330	4.3962
H15	2.0475	5.0558	1.0861	4.1925	2.1506	2.7818	2.2993	5.9066	3.0312	2.4769	3.1190	2.5836	4.3962	4.7330		1.7536
H16	2.0475	5.0558	1.0861	4.1925	2.1506	2.7818	2.2993	5.9066	2.4769	3.0312	2.5836	3.1190	4.7330	4.3962	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.871	O1	C3	H15	109.780
O1	C3	H16	109.780	O2	C4	C6	108.871
O2	C4	H13	109.780	O2	C4	H14	109.780
C3	O1	H7	110.037	C3	C5	C6	112.837
C3	C5	H9	108.277	C3	C5	H10	108.277
C4	O2	H8	110.037	C4	C6	C5	112.837
C4	C6	H11	108.277	C4	C6	H12	108.277
C5	C3	H15	110.370	C5	C3	H16	110.370
C5	C6	H11	110.251	C5	C6	H12	110.251
C6	C4	H13	110.370	C6	C4	H14	110.370
C6	C5	H9	110.251	C6	C5	H10	110.251
H9	C5	H10	106.732	H11	C6	H12	106.732
H13	C4	H14	107.660	H15	C3	H16	107.660

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

using model chemistry: HF/Def2TZVPP

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	-0.410
2	O	-0.410
3	C	0.122
4	C	0.122
5	C	-0.044
6	C	-0.044
7	H	0.195
8	H	0.195
9	H	0.036
10	H	0.036
11	H	0.036
12	H	0.036
13	H	0.032
14	H	0.032
15	H	0.032
16	H	0.032

	x	y	z
x	8.387	1.001	0.000
y	1.001	8.833	0.000
z	0.000	0.000	6.993

<r²>	282.928
(<r²>)^1/2	16.820

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

using model chemistry: HF/Def2TZVPP

States and conformations

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