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	hartrees
Energy at 0K	-60.552564
Energy at 298.15K	-60.564047
Nuclear repulsion energy	140.091802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3797	3667	0.00
2	A_g	3042	2938	0.00
3	A_g	2990	2887	0.00
4	A_g	1521	1469	0.00
5	A_g	1493	1442	0.00
6	A_g	1459	1409	0.00
7	A_g	1379	1332	0.00
8	A_g	1263	1220	0.00
9	A_g	1063	1026	0.00
10	A_g	1051	1015	0.00
11	A_g	1029	993	0.00
12	A_g	351	339	0.00
13	A_g	329	318	0.00
14	A_u	3107	3000	142.90
15	A_u	3024	2920	114.66
16	A_u	1315	1270	3.19
17	A_u	1207	1165	3.10
18	A_u	936	904	1.72
19	A_u	745	720	2.49
20	A_u	292	282	263.09
21	A_u	89	85	19.74
22	A_u	77	74	4.10
23	B_g	3079	2973	0.00
24	B_g	3023	2919	0.00
25	B_g	1313	1268	0.00
26	B_g	1270	1226	0.00
27	B_g	1150	1111	0.00
28	B_g	800	773	0.00
29	B_g	287	277	0.00
30	B_g	146	141	0.00
31	B_u	3797	3667	24.98
32	B_u	3048	2944	92.16
33	B_u	2990	2888	142.89
34	B_u	1525	1473	9.12
35	B_u	1500	1449	3.93
36	B_u	1453	1403	17.82
37	B_u	1302	1258	80.83
38	B_u	1202	1161	52.75
39	B_u	1062	1025	202.03
40	B_u	981	948	1.06
41	B_u	508	491	42.59
42	B_u	133	128	7.10

Atom	x (Å)	y (Å)	z (Å)
O1	1.321	2.789	0.000
O2	-1.321	-2.789	0.000
C3	1.425	1.349	0.000
C4	-1.425	-1.349	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	2.226	3.149	0.000
H8	-2.226	-3.149	0.000
H9	-0.532	1.160	0.889
H10	-0.532	1.160	-0.889
H11	0.532	-1.160	0.889
H12	0.532	-1.160	-0.889
H13	-1.974	-0.996	-0.897
H14	-1.974	-0.996	0.897
H15	1.974	0.996	-0.897
H16	1.974	0.996	0.897

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1716	1.4430	4.9665	2.4091	3.7999	0.9736	6.9165	2.6227	2.6227	4.1232	4.1232	5.0977	5.0977	2.1085	2.1085
O2	6.1716		4.9665	1.4430	3.7999	2.4091	6.9165	0.9736	4.1232	4.1232	2.6227	2.6227	2.1085	2.1085	5.0977	5.0977
C3	1.4430	4.9665		3.9253	1.5369	2.5574	1.9697	5.7935	2.1580	2.1580	2.8075	2.8075	4.2261	4.2261	1.1098	1.1098
C4	4.9665	1.4430	3.9253		2.5574	1.5369	5.7935	1.9697	2.8075	2.8075	2.1580	2.1580	1.1098	1.1098	4.2261	4.2261
C5	2.4091	3.7999	1.5369	2.5574		1.5483	3.2548	4.5106	1.1052	1.1052	2.1937	2.1937	2.7991	2.7991	2.1798	2.1798
C6	3.7999	2.4091	2.5574	1.5369	1.5483		4.5106	3.2548	2.1937	2.1937	1.1052	1.1052	2.1798	2.1798	2.7991	2.7991
H7	0.9736	6.9165	1.9697	5.7935	3.2548	4.5106		7.7125	3.5148	3.5148	4.7141	4.7141	5.9685	5.9685	2.3464	2.3464
H8	6.9165	0.9736	5.7935	1.9697	4.5106	3.2548	7.7125		4.7141	4.7141	3.5148	3.5148	2.3464	2.3464	5.9685	5.9685
H9	2.6227	4.1232	2.1580	2.8075	1.1052	2.1937	3.5148	4.7141		1.7772	2.5518	3.1097	3.1487	2.5932	3.0819	2.5116
H10	2.6227	4.1232	2.1580	2.8075	1.1052	2.1937	3.5148	4.7141	1.7772		3.1097	2.5518	2.5932	3.1487	2.5116	3.0819
H11	4.1232	2.6227	2.8075	2.1580	2.1937	1.1052	4.7141	3.5148	2.5518	3.1097		1.7772	3.0819	2.5116	3.1487	2.5932
H12	4.1232	2.6227	2.8075	2.1580	2.1937	1.1052	4.7141	3.5148	3.1097	2.5518	1.7772		2.5116	3.0819	2.5932	3.1487
H13	5.0977	2.1085	4.2261	1.1098	2.7991	2.1798	5.9685	2.3464	3.1487	2.5932	3.0819	2.5116		1.7948	4.4220	4.7724
H14	5.0977	2.1085	4.2261	1.1098	2.7991	2.1798	5.9685	2.3464	2.5932	3.1487	2.5116	3.0819	1.7948		4.7724	4.4220
H15	2.1085	5.0977	1.1098	4.2261	2.1798	2.7991	2.3464	5.9685	3.0819	2.5116	3.1487	2.5932	4.4220	4.7724		1.7948
H16	2.1085	5.0977	1.1098	4.2261	2.1798	2.7991	2.3464	5.9685	2.5116	3.0819	2.5932	3.1487	4.7724	4.4220	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.852	O1	C3	H15	110.695
O1	C3	H16	110.695	O2	C4	C6	107.852
O2	C4	H13	110.695	O2	C4	H14	110.695
C3	O1	H7	107.607	C3	C5	C6	111.982
C3	C5	H9	108.422	C3	C5	H10	108.422
C4	O2	H8	107.607	C4	C6	C5	111.982
C4	C6	H11	108.422	C4	C6	H12	108.422
C5	C3	H15	109.840	C5	C3	H16	109.840
C5	C6	H11	110.412	C5	C6	H12	110.412
C6	C4	H13	109.840	C6	C4	H14	109.840
C6	C5	H9	110.412	C6	C5	H10	110.412
H9	C5	H10	107.031	H11	C6	H12	107.031
H13	C4	H14	107.923	H15	C3	H16	107.923

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

using model chemistry: B3LYP/CEP-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	-0.443
2	O	-0.443
3	C	-0.233
4	C	-0.233
5	C	-0.194
6	C	-0.194
7	H	0.368
8	H	0.368
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121

	x	y	z
x	8.024	1.399	0.000
y	1.399	8.814	0.000
z	0.000	0.000	6.054

<r²>	234.813
(<r²>)^1/2	15.324

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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