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	hartrees
Energy at 0K	-308.714130
Energy at 298.15K	-308.725743
Nuclear repulsion energy	245.769773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3824	3630	0.00
2	A_g	3071	2915	0.00
3	A_g	3005	2853	0.00
4	A_g	1558	1479	0.00
5	A_g	1521	1444	0.00
6	A_g	1488	1413	0.00
7	A_g	1401	1330	0.00
8	A_g	1285	1220	0.00
9	A_g	1126	1069	0.00
10	A_g	1081	1026	0.00
11	A_g	1057	1003	0.00
12	A_g	358	340	0.00
13	A_g	337	319	0.00
14	A_u	3134	2975	76.14
15	A_u	3036	2882	118.01
16	A_u	1336	1269	2.62
17	A_u	1232	1170	3.74
18	A_u	952	904	2.82
19	A_u	762	723	0.48
20	A_u	290	275	258.94
21	A_u	96	91	18.67
22	A_u	80	76	1.85
23	B_g	3111	2953	0.00
24	B_g	3037	2883	0.00
25	B_g	1327	1260	0.00
26	B_g	1301	1235	0.00
27	B_g	1193	1132	0.00
28	B_g	820	778	0.00
29	B_g	286	271	0.00
30	B_g	156	148	0.00
31	B_u	3824	3630	36.86
32	B_u	3079	2923	60.50
33	B_u	3005	2853	115.97
34	B_u	1561	1482	7.56
35	B_u	1530	1453	4.02
36	B_u	1486	1410	17.82
37	B_u	1322	1255	108.34
38	B_u	1219	1158	34.43
39	B_u	1118	1061	199.91
40	B_u	1018	967	4.25
41	B_u	521	495	38.86
42	B_u	134	127	6.23

Atom	x (Å)	y (Å)	z (Å)
O1	1.503	2.636	0.000
O2	-1.503	-2.636	0.000
C3	1.503	1.224	0.000
C4	-1.503	-1.224	0.000
C5	0.062	0.758	0.000
C6	-0.062	-0.758	0.000
H7	2.419	2.934	0.000
H8	-2.419	-2.934	0.000
H9	-0.436	1.183	0.878
H10	-0.436	1.183	-0.878
H11	0.436	-1.183	0.878
H12	0.436	-1.183	-0.878
H13	-2.019	-0.824	-0.885
H14	-2.019	-0.824	0.885
H15	2.019	0.824	-0.885
H16	2.019	0.824	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0682	1.4119	4.8918	2.3665	3.7374	0.9640	6.8121	2.5763	2.5763	4.0615	4.0615	5.0157	5.0157	2.0819	2.0819
O2	6.0682		4.8918	1.4119	3.7374	2.3665	6.8121	0.9640	4.0615	4.0615	2.5763	2.5763	2.0819	2.0819	5.0157	5.0157
C3	1.4119	4.8918		3.8760	1.5139	2.5254	1.9402	5.7158	2.1282	2.1282	2.7757	2.7757	4.1690	4.1690	1.1004	1.1004
C4	4.8918	1.4119	3.8760		2.5254	1.5139	5.7158	1.9402	2.7757	2.7757	2.1282	2.1282	1.1004	1.1004	4.1690	4.1690
C5	2.3665	3.7374	1.5139	2.5254		1.5215	3.2078	4.4486	1.0952	1.0952	2.1633	2.1633	2.7603	2.7603	2.1490	2.1490
C6	3.7374	2.3665	2.5254	1.5139	1.5215		4.4486	3.2078	2.1633	2.1633	1.0952	1.0952	2.1490	2.1490	2.7603	2.7603
H7	0.9640	6.8121	1.9402	5.7158	3.2078	4.4486		7.6056	3.4621	3.4621	4.6538	4.6538	5.8827	5.8827	2.3230	2.3230
H8	6.8121	0.9640	5.7158	1.9402	4.4486	3.2078	7.6056		4.6538	4.6538	3.4621	3.4621	2.3230	2.3230	5.8827	5.8827
H9	2.5763	4.0615	2.1282	2.7757	1.0952	2.1633	3.4621	4.6538		1.7562	2.5218	3.0731	3.1059	2.5567	3.0439	2.4809
H10	2.5763	4.0615	2.1282	2.7757	1.0952	2.1633	3.4621	4.6538	1.7562		3.0731	2.5218	2.5567	3.1059	2.4809	3.0439
H11	4.0615	2.5763	2.7757	2.1282	2.1633	1.0952	4.6538	3.4621	2.5218	3.0731		1.7562	3.0439	2.4809	3.1059	2.5567
H12	4.0615	2.5763	2.7757	2.1282	2.1633	1.0952	4.6538	3.4621	3.0731	2.5218	1.7562		2.4809	3.0439	2.5567	3.1059
H13	5.0157	2.0819	4.1690	1.1004	2.7603	2.1490	5.8827	2.3230	3.1059	2.5567	3.0439	2.4809		1.7708	4.3616	4.7074
H14	5.0157	2.0819	4.1690	1.1004	2.7603	2.1490	5.8827	2.3230	2.5567	3.1059	2.4809	3.0439	1.7708		4.7074	4.3616
H15	2.0819	5.0157	1.1004	4.1690	2.1490	2.7603	2.3230	5.8827	3.0439	2.4809	3.1059	2.5567	4.3616	4.7074		1.7708
H16	2.0819	5.0157	1.1004	4.1690	2.1490	2.7603	2.3230	5.8827	2.4809	3.0439	2.5567	3.1059	4.7074	4.3616	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.920	O1	C3	H15	111.323
O1	C3	H16	111.323	O2	C4	C6	107.920
O2	C4	H13	111.323	O2	C4	H14	111.323
C3	O1	H7	108.007	C3	C5	C6	112.607
C3	C5	H9	108.239	C3	C5	H10	108.239
C4	O2	H8	108.007	C4	C6	C5	112.607
C4	C6	H11	108.239	C4	C6	H12	108.239
C5	C3	H15	109.561	C5	C3	H16	109.561
C5	C6	H11	110.469	C5	C6	H12	110.469
C6	C4	H13	109.561	C6	C4	H14	109.561
C6	C5	H9	110.469	C6	C5	H10	110.469
H9	C5	H10	106.599	H11	C6	H12	106.599
H13	C4	H14	107.142	H15	C3	H16	107.142

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

using model chemistry: B1B95/6-31G*

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	-0.633
2	O	-0.633
3	C	-0.057
4	C	-0.057
5	C	-0.320
6	C	-0.320
7	H	0.404
8	H	0.404
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135

	x	y	z
x	7.880	1.101	0.000
y	1.101	8.178	0.000
z	0.000	0.000	6.370

<r²>	282.207
(<r²>)^1/2	16.799

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

using model chemistry: B1B95/6-31G*

States and conformations

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