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	hartrees
Energy at 0K	-307.017442
Energy at 298.15K	-307.029439
Nuclear repulsion energy	246.245267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4191	3783	0.00
2	A_g	3185	2875	0.00
3	A_g	3145	2839	0.00
4	A_g	1666	1504	0.00
5	A_g	1627	1468	0.00
6	A_g	1609	1453	0.00
7	A_g	1519	1371	0.00
8	A_g	1367	1234	0.00
9	A_g	1194	1078	0.00
10	A_g	1126	1016	0.00
11	A_g	1117	1008	0.00
12	A_g	388	350	0.00
13	A_g	364	329	0.00
14	A_u	3242	2927	135.85
15	A_u	3170	2862	110.75
16	A_u	1444	1303	1.24
17	A_u	1333	1203	8.23
18	A_u	1025	925	3.91
19	A_u	806	728	0.02
20	A_u	300	270	286.25
21	A_u	107	97	21.07
22	A_u	90	81	3.08
23	B_g	3216	2903	0.00
24	B_g	3173	2864	0.00
25	B_g	1432	1293	0.00
26	B_g	1405	1269	0.00
27	B_g	1288	1163	0.00
28	B_g	878	793	0.00
29	B_g	295	266	0.00
30	B_g	173	157	0.00
31	B_u	4191	3783	93.42
32	B_u	3190	2879	91.74
33	B_u	3145	2839	113.83
34	B_u	1668	1506	8.17
35	B_u	1635	1476	6.15
36	B_u	1604	1448	20.85
37	B_u	1426	1287	104.81
38	B_u	1301	1174	110.04
39	B_u	1196	1080	202.09
40	B_u	1058	955	2.86
41	B_u	562	507	41.59
42	B_u	151	136	7.25

Atom	x (Å)	y (Å)	z (Å)
O1	1.291	2.747	0.000
O2	-1.291	-2.747	0.000
C3	1.401	1.348	0.000
C4	-1.401	-1.348	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.150	3.135	0.000
H8	-2.150	-3.135	0.000
H9	-0.526	1.143	0.872
H10	-0.526	1.143	-0.872
H11	0.526	-1.143	0.872
H12	0.526	-1.143	-0.872
H13	-1.947	-1.003	-0.878
H14	-1.947	-1.003	0.878
H15	1.947	1.003	-0.878
H16	1.947	1.003	0.878

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0702	1.4030	4.9006	2.3661	3.7407	0.9424	6.8149	2.5760	2.5760	4.0595	4.0595	5.0315	5.0315	2.0594	2.0594
O2	6.0702		4.9006	1.4030	3.7407	2.3661	6.8149	0.9424	4.0595	4.0595	2.5760	2.5760	2.0594	2.0594	5.0315	5.0315
C3	1.4030	4.9006		3.8885	1.5179	2.5345	1.9380	5.7193	2.1255	2.1255	2.7809	2.7809	4.1839	4.1839	1.0900	1.0900
C4	4.9006	1.4030	3.8885		2.5345	1.5179	5.7193	1.9380	2.7809	2.7809	2.1255	2.1255	1.0900	1.0900	4.1839	4.1839
C5	2.3661	3.7407	1.5179	2.5345		1.5281	3.2009	4.4529	1.0872	1.0872	2.1626	2.1626	2.7718	2.7718	2.1489	2.1489
C6	3.7407	2.3661	2.5345	1.5179	1.5281		4.4529	3.2009	2.1626	2.1626	1.0872	1.0872	2.1489	2.1489	2.7718	2.7718
H7	0.9424	6.8149	1.9380	5.7193	3.2009	4.4529		7.6035	3.4484	3.4484	4.6590	4.6590	5.8889	5.8889	2.3153	2.3153
H8	6.8149	0.9424	5.7193	1.9380	4.4529	3.2009	7.6035		4.6590	4.6590	3.4484	3.4484	2.3153	2.3153	5.8889	5.8889
H9	2.5760	4.0595	2.1255	2.7809	1.0872	2.1626	3.4484	4.6590		1.7449	2.5174	3.0630	3.1127	2.5737	3.0331	2.4769
H10	2.5760	4.0595	2.1255	2.7809	1.0872	2.1626	3.4484	4.6590	1.7449		3.0630	2.5174	2.5737	3.1127	2.4769	3.0331
H11	4.0595	2.5760	2.7809	2.1255	2.1626	1.0872	4.6590	3.4484	2.5174	3.0630		1.7449	3.0331	2.4769	3.1127	2.5737
H12	4.0595	2.5760	2.7809	2.1255	2.1626	1.0872	4.6590	3.4484	3.0630	2.5174	1.7449		2.4769	3.0331	2.5737	3.1127
H13	5.0315	2.0594	4.1839	1.0900	2.7718	2.1489	5.8889	2.3153	3.1127	2.5737	3.0331	2.4769		1.7565	4.3795	4.7187
H14	5.0315	2.0594	4.1839	1.0900	2.7718	2.1489	5.8889	2.3153	2.5737	3.1127	2.4769	3.0331	1.7565		4.7187	4.3795
H15	2.0594	5.0315	1.0900	4.1839	2.1489	2.7718	2.3153	5.8889	3.0331	2.4769	3.1127	2.5737	4.3795	4.7187		1.7565
H16	2.0594	5.0315	1.0900	4.1839	2.1489	2.7718	2.3153	5.8889	2.4769	3.0331	2.5737	3.1127	4.7187	4.3795	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.142	O1	C3	H15	110.777
O1	C3	H16	110.777	O2	C4	C6	108.142
O2	C4	H13	110.777	O2	C4	H14	110.777
C3	O1	H7	109.883	C3	C5	C6	112.623
C3	C5	H9	108.214	C3	C5	H10	108.214
C4	O2	H8	109.883	C4	C6	C5	112.623
C4	C6	H11	108.214	C4	C6	H12	108.214
C5	C3	H15	109.889	C5	C3	H16	109.889
C5	C6	H11	110.421	C5	C6	H12	110.421
C6	C4	H13	109.889	C6	C4	H14	109.889
C6	C5	H9	110.421	C6	C5	H10	110.421
H9	C5	H10	106.735	H11	C6	H12	106.735
H13	C4	H14	107.371	H15	C3	H16	107.371

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

using model chemistry: HF/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	CHELPG
1	O	-0.649	-0.728
2	O	-0.649	-0.728
3	C	0.125	0.428
4	C	0.125	0.428
5	C	-0.240	-0.088
6	C	-0.240	-0.088
7	H	0.336	0.427
8	H	0.336	0.427
9	H	0.124	0.041
10	H	0.124	0.041
11	H	0.124	0.041
12	H	0.124	0.041
13	H	0.090	-0.060
14	H	0.090	-0.060
15	H	0.090	-0.060
16	H	0.090	-0.060

	x	y	z
x	7.294	0.897	0.000
y	0.897	7.853	0.000
z	0.000	0.000	6.246

<r²>	283.113
(<r²>)^1/2	16.826

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

using model chemistry: HF/6-31G**

States and conformations

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