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	hartrees
Energy at 0K	-307.341887
Energy at 298.15K	-307.353460
Nuclear repulsion energy	246.958643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3706	3671	0.00
2	A_g	2952	2924	0.00
3	A_g	2874	2846	0.00
4	A_g	1470	1456	0.00
5	A_g	1429	1415	0.00
6	A_g	1425	1411	0.00
7	A_g	1340	1328	0.00
8	A_g	1239	1227	0.00
9	A_g	1109	1098	0.00
10	A_g	1071	1061	0.00
11	A_g	1041	1031	0.00
12	A_g	360	357	0.00
13	A_g	335	331	0.00
14	A_u	3012	2983	61.96
15	A_u	2900	2873	109.56
16	A_u	1282	1270	3.34
17	A_u	1178	1166	2.00
18	A_u	914	905	3.40
19	A_u	744	737	1.55
20	A_u	301	298	289.35
21	A_u	86	85	14.79
22	A_u	81	80	4.94
23	B_g	2989	2960	0.00
24	B_g	2901	2873	0.00
25	B_g	1267	1255	0.00
26	B_g	1249	1237	0.00
27	B_g	1141	1130	0.00
28	B_g	795	787	0.00
29	B_g	297	294	0.00
30	B_g	157	155	0.00
31	B_u	3706	3670	29.45
32	B_u	2962	2933	58.38
33	B_u	2874	2846	131.56
34	B_u	1474	1460	9.22
35	B_u	1440	1426	5.18
36	B_u	1422	1408	3.21
37	B_u	1261	1249	153.51
38	B_u	1176	1165	11.10
39	B_u	1092	1081	210.49
40	B_u	1017	1007	8.93
41	B_u	521	516	43.34
42	B_u	133	131	6.76

Atom	x (Å)	y (Å)	z (Å)
O1	1.491	2.612	0.000
O2	-1.491	-2.612	0.000
C3	1.491	1.208	0.000
C4	-1.491	-1.208	0.000
C5	0.065	0.750	0.000
C6	-0.065	-0.750	0.000
H7	2.412	2.924	0.000
H8	-2.412	-2.924	0.000
H9	-0.435	1.187	0.884
H10	-0.435	1.187	-0.884
H11	0.435	-1.187	0.884
H12	0.435	-1.187	-0.884
H13	-2.008	-0.795	-0.895
H14	-2.008	-0.795	0.895
H15	2.008	0.795	-0.895
H16	2.008	0.795	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0156	1.4039	4.8466	2.3452	3.7051	0.9717	6.7735	2.5539	2.5539	4.0412	4.0412	4.9656	4.9656	2.0901	2.0901
O2	6.0156		4.8466	1.4039	3.7051	2.3452	6.7735	0.9717	4.0412	4.0412	2.5539	2.5539	2.0901	2.0901	4.9656	4.9656
C3	1.4039	4.8466		3.8385	1.4977	2.5016	1.9471	5.6839	2.1195	2.1195	2.7631	2.7631	4.1305	4.1305	1.1127	1.1127
C4	4.8466	1.4039	3.8385		2.5016	1.4977	5.6839	1.9471	2.7631	2.7631	2.1195	2.1195	1.1127	1.1127	4.1305	4.1305
C5	2.3452	3.7051	1.4977	2.5016		1.5060	3.1985	4.4311	1.1058	1.1058	2.1613	2.1613	2.7365	2.7365	2.1395	2.1395
C6	3.7051	2.3452	2.5016	1.4977	1.5060		4.4311	3.1985	2.1613	2.1613	1.1058	1.1058	2.1395	2.1395	2.7365	2.7365
H7	0.9717	6.7735	1.9471	5.6839	3.1985	4.4311		7.5804	3.4498	3.4498	4.6465	4.6465	5.8454	5.8454	2.3441	2.3441
H8	6.7735	0.9717	5.6839	1.9471	4.4311	3.1985	7.5804		4.6465	4.6465	3.4498	3.4498	2.3441	2.3441	5.8454	5.8454
H9	2.5539	4.0412	2.1195	2.7631	1.1058	2.1613	3.4498	4.6465		1.7682	2.5286	3.0855	3.0933	2.5308	3.0474	2.4745
H10	2.5539	4.0412	2.1195	2.7631	1.1058	2.1613	3.4498	4.6465	1.7682		3.0855	2.5286	2.5308	3.0933	2.4745	3.0474
H11	4.0412	2.5539	2.7631	2.1195	2.1613	1.1058	4.6465	3.4498	2.5286	3.0855		1.7682	3.0474	2.4745	3.0933	2.5308
H12	4.0412	2.5539	2.7631	2.1195	2.1613	1.1058	4.6465	3.4498	3.0855	2.5286	1.7682		2.4745	3.0474	2.5308	3.0933
H13	4.9656	2.0901	4.1305	1.1127	2.7365	2.1395	5.8454	2.3441	3.0933	2.5308	3.0474	2.4745		1.7891	4.3200	4.6759
H14	4.9656	2.0901	4.1305	1.1127	2.7365	2.1395	5.8454	2.3441	2.5308	3.0933	2.4745	3.0474	1.7891		4.6759	4.3200
H15	2.0901	4.9656	1.1127	4.1305	2.1395	2.7365	2.3441	5.8454	3.0474	2.4745	3.0933	2.5308	4.3200	4.6759		1.7891
H16	2.0901	4.9656	1.1127	4.1305	2.1395	2.7365	2.3441	5.8454	2.4745	3.0474	2.5308	3.0933	4.6759	4.3200	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.806	O1	C3	H15	111.784
O1	C3	H16	111.784	O2	C4	C6	107.806
O2	C4	H13	111.784	O2	C4	H14	111.784
C3	O1	H7	108.729	C3	C5	C6	112.783
C3	C5	H9	108.056	C3	C5	H10	108.056
C4	O2	H8	108.729	C4	C6	C5	112.783
C4	C6	H11	108.056	C4	C6	H12	108.056
C5	C3	H15	109.205	C5	C3	H16	109.205
C5	C6	H11	110.755	C5	C6	H12	110.755
C6	C4	H13	109.205	C6	C4	H14	109.205
C6	C5	H9	110.755	C6	C5	H10	110.755
H9	C5	H10	106.163	H11	C6	H12	106.163
H13	C4	H14	107.020	H15	C3	H16	107.020

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

using model chemistry: SVWN/6-311G*

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	-0.541
2	O	-0.541
3	C	-0.251
4	C	-0.251
5	C	-0.512
6	C	-0.512
7	H	0.397
8	H	0.397
9	H	0.244
10	H	0.244
11	H	0.244
12	H	0.244
13	H	0.210
14	H	0.210
15	H	0.210
16	H	0.210

	x	y	z
x	8.917	1.104	0.000
y	1.104	9.069	0.000
z	0.000	0.000	7.065

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G*

States and conformations

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