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	hartrees
Energy at 0K	-308.886566
Energy at 298.15K	-308.898208
Nuclear repulsion energy	245.666221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3907	3738	0.00
2	A_g	3047	2915	0.00
3	A_g	2988	2859	0.00
4	A_g	1531	1465	0.00
5	A_g	1497	1432	0.00
6	A_g	1473	1409	0.00
7	A_g	1392	1332	0.00
8	A_g	1279	1224	0.00
9	A_g	1108	1060	0.00
10	A_g	1077	1031	0.00
11	A_g	1054	1008	0.00
12	A_g	361	345	0.00
13	A_g	341	326	0.00
14	A_u	3107	2972	83.92
15	A_u	3019	2888	96.45
16	A_u	1332	1274	1.44
17	A_u	1225	1172	3.37
18	A_u	949	908	2.86
19	A_u	766	733	0.90
20	A_u	275	263	241.74
21	A_u	95	91	18.66
22	A_u	81	78	1.51
23	B_g	3083	2949	0.00
24	B_g	3020	2889	0.00
25	B_g	1319	1262	0.00
26	B_g	1297	1240	0.00
27	B_g	1183	1132	0.00
28	B_g	824	788	0.00
29	B_g	271	259	0.00
30	B_g	157	150	0.00
31	B_u	3907	3738	60.89
32	B_u	3055	2923	68.66
33	B_u	2988	2859	113.21
34	B_u	1535	1468	6.95
35	B_u	1506	1441	3.19
36	B_u	1472	1408	9.14
37	B_u	1315	1258	97.47
38	B_u	1217	1164	35.05
39	B_u	1102	1054	209.08
40	B_u	1012	969	2.06
41	B_u	526	503	39.47
42	B_u	137	131	6.25

Atom	x (Å)	y (Å)	z (Å)
O1	1.503	2.641	0.000
O2	-1.503	-2.641	0.000
C3	1.503	1.226	0.000
C4	-1.503	-1.226	0.000
C5	0.064	0.758	0.000
C6	-0.064	-0.758	0.000
H7	2.413	2.938	0.000
H8	-2.413	-2.938	0.000
H9	-0.433	1.184	0.878
H10	-0.433	1.184	-0.878
H11	0.433	-1.184	0.878
H12	0.433	-1.184	-0.878
H13	-2.019	-0.829	-0.887
H14	-2.019	-0.829	0.887
H15	2.019	0.829	-0.887
H16	2.019	0.829	0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0770	1.4150	4.8976	2.3695	3.7429	0.9572	6.8157	2.5776	2.5776	4.0669	4.0669	5.0228	5.0228	2.0817	2.0817
O2	6.0770		4.8976	1.4150	3.7429	2.3695	6.8157	0.9572	4.0669	4.0669	2.5776	2.5776	2.0817	2.0817	5.0228	5.0228
C3	1.4150	4.8976		3.8790	1.5132	2.5283	1.9388	5.7158	2.1267	2.1267	2.7784	2.7784	4.1727	4.1727	1.0997	1.0997
C4	4.8976	1.4150	3.8790		2.5283	1.5132	5.7158	1.9388	2.7784	2.7784	2.1267	2.1267	1.0997	1.0997	4.1727	4.1727
C5	2.3695	3.7429	1.5132	2.5283		1.5222	3.2044	4.4493	1.0949	1.0949	2.1630	2.1630	2.7647	2.7647	2.1476	2.1476
C6	3.7429	2.3695	2.5283	1.5132	1.5222		4.4493	3.2044	2.1630	2.1630	1.0949	1.0949	2.1476	2.1476	2.7647	2.7647
H7	0.9572	6.8157	1.9388	5.7158	3.2044	4.4493		7.6034	3.4569	3.4569	4.6555	4.6555	5.8835	5.8835	2.3211	2.3211
H8	6.8157	0.9572	5.7158	1.9388	4.4493	3.2044	7.6034		4.6555	4.6555	3.4569	3.4569	2.3211	2.3211	5.8835	5.8835
H9	2.5776	4.0669	2.1267	2.7784	1.0949	2.1630	3.4569	4.6555		1.7559	2.5207	3.0720	3.1110	2.5620	3.0417	2.4774
H10	2.5776	4.0669	2.1267	2.7784	1.0949	2.1630	3.4569	4.6555	1.7559		3.0720	2.5207	2.5620	3.1110	2.4774	3.0417
H11	4.0669	2.5776	2.7784	2.1267	2.1630	1.0949	4.6555	3.4569	2.5207	3.0720		1.7559	3.0417	2.4774	3.1110	2.5620
H12	4.0669	2.5776	2.7784	2.1267	2.1630	1.0949	4.6555	3.4569	3.0720	2.5207	1.7559		2.4774	3.0417	2.5620	3.1110
H13	5.0228	2.0817	4.1727	1.0997	2.7647	2.1476	5.8835	2.3211	3.1110	2.5620	3.0417	2.4774		1.7736	4.3645	4.7111
H14	5.0228	2.0817	4.1727	1.0997	2.7647	2.1476	5.8835	2.3211	2.5620	3.1110	2.4774	3.0417	1.7736		4.7111	4.3645
H15	2.0817	5.0228	1.0997	4.1727	2.1476	2.7647	2.3211	5.8835	3.0417	2.4774	3.1110	2.5620	4.3645	4.7111		1.7736
H16	2.0817	5.0228	1.0997	4.1727	2.1476	2.7647	2.3211	5.8835	2.4774	3.0417	2.5620	3.1110	4.7111	4.3645	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.983	O1	C3	H15	111.133
O1	C3	H16	111.133	O2	C4	C6	107.983
O2	C4	H13	111.133	O2	C4	H14	111.133
C3	O1	H7	108.069	C3	C5	C6	112.797
C3	C5	H9	108.184	C3	C5	H10	108.184
C4	O2	H8	108.069	C4	C6	C5	112.797
C4	C6	H11	108.184	C4	C6	H12	108.184
C5	C3	H15	109.542	C5	C3	H16	109.542
C5	C6	H11	110.412	C5	C6	H12	110.412
C6	C4	H13	109.542	C6	C4	H14	109.542
C6	C5	H9	110.412	C6	C5	H10	110.412
H9	C5	H10	106.622	H11	C6	H12	106.622
H13	C4	H14	107.498	H15	C3	H16	107.498

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

using model chemistry: mPW1PW91/6-311G**

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	-0.409
2	O	-0.409
3	C	-0.005
4	C	-0.005
5	C	-0.287
6	C	-0.287
7	H	0.241
8	H	0.241
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.100
14	H	0.100
15	H	0.100
16	H	0.100

	x	y	z
x	8.536	1.130	0.000
y	1.130	8.773	0.000
z	0.000	0.000	6.795

<r²>	283.014
(<r²>)^1/2	16.823

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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