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	hartrees
Energy at 0K	-60.572342
Energy at 298.15K	-60.583828
Nuclear repulsion energy	140.401737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3782	3666	0.00
2	A_g	3013	2921	0.00
3	A_g	2962	2872	0.00
4	A_g	1532	1485	0.00
5	A_g	1502	1456	0.00
6	A_g	1457	1413	0.00
7	A_g	1382	1340	0.00
8	A_g	1260	1222	0.00
9	A_g	1058	1026	0.00
10	A_g	1044	1013	0.00
11	A_g	1021	990	0.00
12	A_g	353	342	0.00
13	A_g	329	319	0.00
14	A_u	3072	2978	129.78
15	A_u	2992	2901	110.54
16	A_u	1320	1280	2.46
17	A_u	1210	1173	2.89
18	A_u	942	913	2.92
19	A_u	752	729	0.40
20	A_u	275	266	258.21
21	A_u	91	88	18.19
22	A_u	76	74	3.82
23	B_g	3046	2953	0.00
24	B_g	2995	2903	0.00
25	B_g	1318	1278	0.00
26	B_g	1280	1240	0.00
27	B_g	1168	1133	0.00
28	B_g	812	787	0.00
29	B_g	270	262	0.00
30	B_g	146	142	0.00
31	B_u	3782	3666	18.71
32	B_u	3020	2928	94.34
33	B_u	2962	2871	134.98
34	B_u	1537	1490	6.56
35	B_u	1511	1464	3.55
36	B_u	1455	1411	16.20
37	B_u	1307	1267	76.13
38	B_u	1202	1166	69.42
39	B_u	1055	1023	213.06
40	B_u	973	943	0.68
41	B_u	509	493	41.44
42	B_u	134	130	6.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.303	2.794	0.000
O2	-1.303	-2.794	0.000
C3	1.417	1.357	0.000
C4	-1.417	-1.357	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.200	3.162	0.000
H8	-2.200	-3.162	0.000
H9	-0.532	1.155	0.883
H10	-0.532	1.155	-0.883
H11	0.532	-1.155	0.883
H12	0.532	-1.155	-0.883
H13	-1.967	-1.010	-0.892
H14	-1.967	-1.010	0.892
H15	1.967	1.010	-0.892
H16	1.967	1.010	0.892

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1655	1.4414	4.9625	2.4055	3.7962	0.9699	6.9100	2.6135	2.6135	4.1194	4.1194	5.0946	5.0946	2.1024	2.1024
O2	6.1655		4.9625	1.4414	3.7962	2.4055	6.9100	0.9699	4.1194	4.1194	2.6135	2.6135	2.1024	2.1024	5.0946	5.0946
C3	1.4414	4.9625		3.9237	1.5330	2.5571	1.9681	5.7885	2.1486	2.1486	2.8061	2.8061	4.2246	4.2246	1.1040	1.1040
C4	4.9625	1.4414	3.9237		2.5571	1.5330	5.7885	1.9681	2.8061	2.8061	2.1486	2.1486	1.1040	1.1040	4.2246	4.2246
C5	2.4055	3.7962	1.5330	2.5571		1.5436	3.2489	4.5076	1.0996	1.0996	2.1852	2.1852	2.7997	2.7997	2.1729	2.1729
C6	3.7962	2.4055	2.5571	1.5330	1.5436		4.5076	3.2489	2.1852	2.1852	1.0996	1.0996	2.1729	2.1729	2.7997	2.7997
H7	0.9699	6.9100	1.9681	5.7885	3.2489	4.5076		7.7049	3.5029	3.5029	4.7122	4.7122	5.9638	5.9638	2.3419	2.3419
H8	6.9100	0.9699	5.7885	1.9681	4.5076	3.2489	7.7049		4.7122	4.7122	3.5029	3.5029	2.3419	2.3419	5.9638	5.9638
H9	2.6135	4.1194	2.1486	2.8061	1.0996	2.1852	3.5029	4.7122		1.7659	2.5432	3.0961	3.1460	2.5975	3.0683	2.5029
H10	2.6135	4.1194	2.1486	2.8061	1.0996	2.1852	3.5029	4.7122	1.7659		3.0961	2.5432	2.5975	3.1460	2.5029	3.0683
H11	4.1194	2.6135	2.8061	2.1486	2.1852	1.0996	4.7122	3.5029	2.5432	3.0961		1.7659	3.0683	2.5029	3.1460	2.5975
H12	4.1194	2.6135	2.8061	2.1486	2.1852	1.0996	4.7122	3.5029	3.0961	2.5432	1.7659		2.5029	3.0683	2.5975	3.1460
H13	5.0946	2.1024	4.2246	1.1040	2.7997	2.1729	5.9638	2.3419	3.1460	2.5975	3.0683	2.5029		1.7839	4.4221	4.7683
H14	5.0946	2.1024	4.2246	1.1040	2.7997	2.1729	5.9638	2.3419	2.5975	3.1460	2.5029	3.0683	1.7839		4.7683	4.4221
H15	2.1024	5.0946	1.1040	4.2246	2.1729	2.7997	2.3419	5.9638	3.0683	2.5029	3.1460	2.5975	4.4221	4.7683		1.7839
H16	2.1024	5.0946	1.1040	4.2246	2.1729	2.7997	2.3419	5.9638	2.5029	3.0683	2.5975	3.1460	4.7683	4.4221	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.905	O1	C3	H15	110.670
O1	C3	H16	110.670	O2	C4	C6	107.905
O2	C4	H13	110.670	O2	C4	H14	110.670
C3	O1	H7	107.802	C3	C5	C6	112.439
C3	C5	H9	108.283	C3	C5	H10	108.283
C4	O2	H8	107.802	C4	C6	C5	112.439
C4	C6	H11	108.283	C4	C6	H12	108.283
C5	C3	H15	109.909	C5	C3	H16	109.909
C5	C6	H11	110.405	C5	C6	H12	110.405
C6	C4	H13	109.909	C6	C4	H14	109.909
C6	C5	H9	110.405	C6	C5	H10	110.405
H9	C5	H10	106.831	H11	C6	H12	106.831
H13	C4	H14	107.782	H15	C3	H16	107.782

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	-0.549
2	O	-0.549
3	C	-0.138
4	C	-0.138
5	C	-0.276
6	C	-0.276
7	H	0.400
8	H	0.400
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128

	x	y	z
x	8.714	1.115	0.000
y	1.115	9.422	0.000
z	0.000	0.000	7.187

<r²>	234.678
(<r²>)^1/2	15.319

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)