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	hartrees
Energy at 0K	-307.036503
Energy at 298.15K	-307.048459
Nuclear repulsion energy	246.342838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4191	3795	0.00
2	A_g	3168	2868	0.00
3	A_g	3127	2832	0.00
4	A_g	1653	1497	0.00
5	A_g	1616	1464	0.00
6	A_g	1601	1449	0.00
7	A_g	1512	1369	0.00
8	A_g	1368	1239	0.00
9	A_g	1190	1078	0.00
10	A_g	1120	1014	0.00
11	A_g	1112	1007	0.00
12	A_g	384	348	0.00
13	A_g	362	328	0.00
14	A_u	3225	2920	128.39
15	A_u	3151	2853	96.64
16	A_u	1436	1300	0.70
17	A_u	1326	1201	7.25
18	A_u	1016	920	2.91
19	A_u	800	724	0.11
20	A_u	287	260	245.85
21	A_u	106	96	19.08
22	A_u	90	82	3.26
23	B_g	3197	2895	0.00
24	B_g	3154	2856	0.00
25	B_g	1424	1289	0.00
26	B_g	1398	1266	0.00
27	B_g	1284	1162	0.00
28	B_g	870	788	0.00
29	B_g	283	256	0.00
30	B_g	172	155	0.00
31	B_u	4191	3795	101.96
32	B_u	3173	2873	88.44
33	B_u	3127	2831	104.75
34	B_u	1656	1499	6.43
35	B_u	1625	1472	5.31
36	B_u	1597	1446	18.31
37	B_u	1422	1287	101.88
38	B_u	1300	1177	82.87
39	B_u	1190	1078	203.45
40	B_u	1051	951	2.03
41	B_u	559	506	38.23
42	B_u	150	136	6.21

Atom	x (Å)	y (Å)	z (Å)
O1	1.296	2.745	0.000
O2	-1.296	-2.745	0.000
C3	1.401	1.348	0.000
C4	-1.401	-1.348	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.154	3.127	0.000
H8	-2.154	-3.127	0.000
H9	-0.527	1.142	0.873
H10	-0.527	1.142	-0.873
H11	0.527	-1.142	0.873
H12	0.527	-1.142	-0.873
H13	-1.947	-1.001	-0.878
H14	-1.947	-1.001	0.878
H15	1.947	1.001	-0.878
H16	1.947	1.001	0.878

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0704	1.4007	4.9015	2.3672	3.7401	0.9394	6.8102	2.5797	2.5797	4.0568	4.0568	5.0317	5.0317	2.0576	2.0576
O2	6.0704		4.9015	1.4007	3.7401	2.3672	6.8102	0.9394	4.0568	4.0568	2.5797	2.5797	2.0576	2.0576	5.0317	5.0317
C3	1.4007	4.9015		3.8888	1.5183	2.5343	1.9318	5.7154	2.1270	2.1270	2.7793	2.7793	4.1832	4.1832	1.0904	1.0904
C4	4.9015	1.4007	3.8888		2.5343	1.5183	5.7154	1.9318	2.7793	2.7793	2.1270	2.1270	1.0904	1.0904	4.1832	4.1832
C5	2.3672	3.7401	1.5183	2.5343		1.5275	3.1976	4.4472	1.0875	1.0875	2.1614	2.1614	2.7706	2.7706	2.1488	2.1488
C6	3.7401	2.3672	2.5343	1.5183	1.5275		4.4472	3.1976	2.1614	2.1614	1.0875	1.0875	2.1488	2.1488	2.7706	2.7706
H7	0.9394	6.8102	1.9318	5.7154	3.1976	4.4472		7.5942	3.4485	3.4485	4.6510	4.6510	5.8847	5.8847	2.3093	2.3093
H8	6.8102	0.9394	5.7154	1.9318	4.4472	3.1976	7.5942		4.6510	4.6510	3.4485	3.4485	2.3093	2.3093	5.8847	5.8847
H9	2.5797	4.0568	2.1270	2.7793	1.0875	2.1614	3.4485	4.6510		1.7452	2.5159	3.0619	3.1103	2.5706	3.0342	2.4780
H10	2.5797	4.0568	2.1270	2.7793	1.0875	2.1614	3.4485	4.6510	1.7452		3.0619	2.5159	2.5706	3.1103	2.4780	3.0342
H11	4.0568	2.5797	2.7793	2.1270	2.1614	1.0875	4.6510	3.4485	2.5159	3.0619		1.7452	3.0342	2.4780	3.1103	2.5706
H12	4.0568	2.5797	2.7793	2.1270	2.1614	1.0875	4.6510	3.4485	3.0619	2.5159	1.7452		2.4780	3.0342	2.5706	3.1103
H13	5.0317	2.0576	4.1832	1.0904	2.7706	2.1488	5.8847	2.3093	3.1103	2.5706	3.0342	2.4780		1.7570	4.3780	4.7174
H14	5.0317	2.0576	4.1832	1.0904	2.7706	2.1488	5.8847	2.3093	2.5706	3.1103	2.4780	3.0342	1.7570		4.7174	4.3780
H15	2.0576	5.0317	1.0904	4.1832	2.1488	2.7706	2.3093	5.8847	3.0342	2.4780	3.1103	2.5706	4.3780	4.7174		1.7570
H16	2.0576	5.0317	1.0904	4.1832	2.1488	2.7706	2.3093	5.8847	2.4780	3.0342	2.5706	3.1103	4.7174	4.3780	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.315	O1	C3	H15	110.759
O1	C3	H16	110.759	O2	C4	C6	108.315
O2	C4	H13	110.759	O2	C4	H14	110.759
C3	O1	H7	109.709	C3	C5	C6	112.627
C3	C5	H9	108.290	C3	C5	H10	108.290
C4	O2	H8	109.709	C4	C6	C5	112.627
C4	C6	H11	108.290	C4	C6	H12	108.290
C5	C3	H15	109.829	C5	C3	H16	109.829
C5	C6	H11	110.356	C5	C6	H12	110.356
C6	C4	H13	109.829	C6	C4	H14	109.829
C6	C5	H9	110.356	C6	C5	H10	110.356
H9	C5	H10	106.713	H11	C6	H12	106.713
H13	C4	H14	107.349	H15	C3	H16	107.349

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

using model chemistry: HF/6-31G(2df,p)

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	-0.573
2	O	-0.573
3	C	0.021
4	C	0.021
5	C	-0.247
6	C	-0.247
7	H	0.327
8	H	0.327
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105

	x	y	z
x	7.548	0.962	0.000
y	0.962	8.177	0.000
z	0.000	0.000	6.474

<r²>	282.906
(<r²>)^1/2	16.820

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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