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	hartrees
Energy at 0K	-60.483850
Energy at 298.15K	-60.495356
Nuclear repulsion energy	139.314627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3660	3566	0.00
2	A_g	2996	2920	0.00
3	A_g	2952	2877	0.00
4	A_g	1536	1497	0.00
5	A_g	1517	1478	0.00
6	A_g	1442	1405	0.00
7	A_g	1383	1348	0.00
8	A_g	1238	1206	0.00
9	A_g	1071	1043	0.00
10	A_g	1034	1008	0.00
11	A_g	992	967	0.00
12	A_g	356	347	0.00
13	A_g	322	314	0.00
14	A_u	3071	2992	145.70
15	A_u	2999	2922	87.94
16	A_u	1321	1287	2.99
17	A_u	1196	1165	2.30
18	A_u	947	923	1.92
19	A_u	771	751	1.41
20	A_u	273	266	330.80
21	A_u	94	92	23.23
22	A_u	71	70	6.14
23	B_g	3040	2963	0.00
24	B_g	3001	2925	0.00
25	B_g	1317	1284	0.00
26	B_g	1275	1243	0.00
27	B_g	1164	1134	0.00
28	B_g	826	805	0.00
29	B_g	267	261	0.00
30	B_g	138	134	0.00
31	B_u	3660	3566	7.51
32	B_u	3003	2926	96.86
33	B_u	2952	2877	122.28
34	B_u	1545	1506	6.86
35	B_u	1522	1483	5.37
36	B_u	1441	1405	17.52
37	B_u	1310	1277	28.64
38	B_u	1194	1164	68.04
39	B_u	1029	1003	196.21
40	B_u	963	939	25.82
41	B_u	502	489	49.97
42	B_u	134	130	9.40

Atom	x (Å)	y (Å)	z (Å)
O1	1.286	2.828	0.000
O2	-1.286	-2.828	0.000
C3	1.422	1.360	0.000
C4	-1.422	-1.360	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	2.169	3.254	0.000
H8	-2.169	-3.254	0.000
H9	-0.530	1.159	0.884
H10	-0.530	1.159	-0.884
H11	0.530	-1.159	0.884
H12	0.530	-1.159	-0.884
H13	-1.973	-1.027	-0.895
H14	-1.973	-1.027	0.895
H15	1.973	1.027	-0.895
H16	1.973	1.027	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2135	1.4742	4.9871	2.4222	3.8262	0.9800	6.9949	2.6200	2.6200	4.1534	4.1534	5.1271	5.1271	2.1255	2.1255
O2	6.2135		4.9871	1.4742	3.8262	2.4222	6.9949	0.9800	4.1534	4.1534	2.6200	2.6200	2.1255	2.1255	5.1271	5.1271
C3	1.4742	4.9871		3.9346	1.5370	2.5654	2.0362	5.8464	2.1516	2.1516	2.8146	2.8146	4.2455	4.2455	1.1033	1.1033
C4	4.9871	1.4742	3.9346		2.5654	1.5370	5.8464	2.0362	2.8146	2.8146	2.1516	2.1516	1.1033	1.1033	4.2455	4.2455
C5	2.4222	3.8262	1.5370	2.5654		1.5511	3.2935	4.5762	1.0996	1.0996	2.1921	2.1921	2.8187	2.8187	2.1816	2.1816
C6	3.8262	2.4222	2.5654	1.5370	1.5511		4.5762	3.2935	2.1921	2.1921	1.0996	1.0996	2.1816	2.1816	2.8187	2.8187
H7	0.9800	6.9949	2.0362	5.8464	3.2935	4.5762		7.8212	3.5289	3.5289	4.7900	4.7900	6.0239	6.0239	2.4083	2.4083
H8	6.9949	0.9800	5.8464	2.0362	4.5762	3.2935	7.8212		4.7900	4.7900	3.5289	3.5289	2.4083	2.4083	6.0239	6.0239
H9	2.6200	4.1534	2.1516	2.8146	1.0996	2.1921	3.5289	4.7900		1.7675	2.5492	3.1020	3.1667	2.6197	3.0740	2.5069
H10	2.6200	4.1534	2.1516	2.8146	1.0996	2.1921	3.5289	4.7900	1.7675		3.1020	2.5492	2.6197	3.1667	2.5069	3.0740
H11	4.1534	2.6200	2.8146	2.1516	2.1921	1.0996	4.7900	3.5289	2.5492	3.1020		1.7675	3.0740	2.5069	3.1667	2.6197
H12	4.1534	2.6200	2.8146	2.1516	2.1921	1.0996	4.7900	3.5289	3.1020	2.5492	1.7675		2.5069	3.0740	2.6197	3.1667
H13	5.1271	2.1255	4.2455	1.1033	2.8187	2.1816	6.0239	2.4083	3.1667	2.6197	3.0740	2.5069		1.7907	4.4493	4.7961
H14	5.1271	2.1255	4.2455	1.1033	2.8187	2.1816	6.0239	2.4083	2.6197	3.1667	2.5069	3.0740	1.7907		4.7961	4.4493
H15	2.1255	5.1271	1.1033	4.2455	2.1816	2.8187	2.4083	6.0239	3.0740	2.5069	3.1667	2.6197	4.4493	4.7961		1.7907
H16	2.1255	5.1271	1.1033	4.2455	2.1816	2.8187	2.4083	6.0239	2.5069	3.0740	2.6197	3.1667	4.7961	4.4493	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.084	O1	C3	H15	110.273
O1	C3	H16	110.273	O2	C4	C6	107.084
O2	C4	H13	110.273	O2	C4	H14	110.273
C3	O1	H7	110.509	C3	C5	C6	112.346
C3	C5	H9	108.245	C3	C5	H10	108.245
C4	O2	H8	110.509	C4	C6	C5	112.346
C4	C6	H11	108.245	C4	C6	H12	108.245
C5	C3	H15	110.358	C5	C3	H16	110.358
C5	C6	H11	110.420	C5	C6	H12	110.420
C6	C4	H13	110.358	C6	C4	H14	110.358
C6	C5	H9	110.420	C6	C5	H10	110.420
H9	C5	H10	106.979	H11	C6	H12	106.979
H13	C4	H14	108.496	H15	C3	H16	108.496

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

using model chemistry: B3LYP/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	-0.471
2	O	-0.471
3	C	-0.177
4	C	-0.177
5	C	-0.204
6	C	-0.204
7	H	0.334
8	H	0.334
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123

	x	y	z
x	8.504	1.167	0.000
y	1.167	9.444	0.000
z	0.000	0.000	6.922

<r²>	238.072
(<r²>)^1/2	15.430

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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