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	hartrees
Energy at 0K	-308.719789
Energy at 298.15K	-308.731136
HF Energy	-308.719789
Nuclear repulsion energy	243.304068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3760	3695	0.00
2	A_g	2980	2929	0.00
3	A_g	2923	2873	0.00
4	A_g	1495	1470	0.00
5	A_g	1470	1445	0.00
6	A_g	1418	1394	0.00
7	A_g	1352	1328	0.00
8	A_g	1234	1213	0.00
9	A_g	1037	1019	0.00
10	A_g	1031	1014	0.00
11	A_g	1000	983	0.00
12	A_g	356	349	0.00
13	A_g	332	326	0.00
14	A_u	3043	2991	93.79
15	A_u	2956	2906	96.85
16	A_u	1300	1278	3.24
17	A_u	1191	1170	1.59
18	A_u	929	913	1.68
19	A_u	744	731	0.44
20	A_u	245	241	251.34
21	A_u	79	77	0.25
22	A_u	74	72	24.57
23	B_g	3020	2968	0.00
24	B_g	2958	2907	0.00
25	B_g	1292	1270	0.00
26	B_g	1263	1241	0.00
27	B_g	1149	1130	0.00
28	B_g	801	787	0.00
29	B_g	242	238	0.00
30	B_g	142	140	0.00
31	B_u	3760	3695	35.35
32	B_u	2989	2937	84.50
33	B_u	2923	2873	132.46
34	B_u	1500	1474	6.54
35	B_u	1477	1452	3.65
36	B_u	1421	1396	24.17
37	B_u	1277	1255	53.70
38	B_u	1180	1160	42.86
39	B_u	1028	1010	237.22
40	B_u	962	945	3.35
41	B_u	512	503	43.47
42	B_u	138	136	6.79

Atom	x (Å)	y (Å)	z (Å)
O1	1.504	2.678	0.000
O2	-1.504	-2.678	0.000
C3	1.504	1.241	0.000
C4	-1.504	-1.241	0.000
C5	0.054	0.766	0.000
C6	-0.054	-0.766	0.000
H7	2.423	2.983	0.000
H8	-2.423	-2.983	0.000
H9	-0.451	1.185	0.884
H10	-0.451	1.185	-0.884
H11	0.451	-1.185	0.884
H12	0.451	-1.185	-0.884
H13	-2.025	-0.850	-0.893
H14	-2.025	-0.850	0.893
H15	2.025	0.850	-0.893
H16	2.025	0.850	0.893

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1429	1.4371	4.9403	2.3996	3.7800	0.9684	6.8901	2.6138	2.6138	4.1004	4.1004	5.0697	5.0697	2.1003	2.1003
O2	6.1429		4.9403	1.4371	3.7800	2.3996	6.8901	0.9684	4.1004	4.1004	2.6138	2.6138	2.1003	2.1003	5.0697	5.0697
C3	1.4371	4.9403		3.8997	1.5257	2.5408	1.9701	5.7678	2.1463	2.1463	2.7885	2.7885	4.1985	4.1985	1.1057	1.1057
C4	4.9403	1.4371	3.8997		2.5408	1.5257	5.7678	1.9701	2.7885	2.7885	2.1463	2.1463	1.1057	1.1057	4.1985	4.1985
C5	2.3996	3.7800	1.5257	2.5408		1.5357	3.2448	4.4938	1.1011	1.1011	2.1783	2.1783	2.7811	2.7811	2.1658	2.1658
C6	3.7800	2.3996	2.5408	1.5257	1.5357		4.4938	3.2448	2.1783	2.1783	1.1011	1.1011	2.1658	2.1658	2.7811	2.7811
H7	0.9684	6.8901	1.9701	5.7678	3.2448	4.4938		7.6869	3.5036	3.5036	4.6954	4.6954	5.9399	5.9399	2.3468	2.3468
H8	6.8901	0.9684	5.7678	1.9701	4.4938	3.2448	7.6869		4.6954	4.6954	3.5036	3.5036	2.3468	2.3468	5.9399	5.9399
H9	2.6138	4.1004	2.1463	2.7885	1.1011	2.1783	3.5036	4.6954		1.7682	2.5357	3.0914	3.1273	2.5731	3.0665	2.4988
H10	2.6138	4.1004	2.1463	2.7885	1.1011	2.1783	3.5036	4.6954	1.7682		3.0914	2.5357	2.5731	3.1273	2.4988	3.0665
H11	4.1004	2.6138	2.7885	2.1463	2.1783	1.1011	4.6954	3.5036	2.5357	3.0914		1.7682	3.0665	2.4988	3.1273	2.5731
H12	4.1004	2.6138	2.7885	2.1463	2.1783	1.1011	4.6954	3.5036	3.0914	2.5357	1.7682		2.4988	3.0665	2.5731	3.1273
H13	5.0697	2.1003	4.1985	1.1057	2.7811	2.1658	5.9399	2.3468	3.1273	2.5731	3.0665	2.4988		1.7867	4.3931	4.7426
H14	5.0697	2.1003	4.1985	1.1057	2.7811	2.1658	5.9399	2.3468	2.5731	3.1273	2.4988	3.0665	1.7867		4.7426	4.3931
H15	2.1003	5.0697	1.1057	4.1985	2.1658	2.7811	2.3468	5.9399	3.0665	2.4988	3.1273	2.5731	4.3931	4.7426		1.7867
H16	2.1003	5.0697	1.1057	4.1985	2.1658	2.7811	2.3468	5.9399	2.4988	3.0665	2.5731	3.1273	4.7426	4.3931	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.600	O1	C3	H15	110.649
O1	C3	H16	110.649	O2	C4	C6	108.600
O2	C4	H13	110.649	O2	C4	H14	110.649
C3	O1	H7	108.968	C3	C5	C6	112.663
C3	C5	H9	108.345	C3	C5	H10	108.345
C4	O2	H8	108.968	C4	C6	C5	112.663
C4	C6	H11	108.345	C4	C6	H12	108.345
C5	C3	H15	109.722	C5	C3	H16	109.722
C5	C6	H11	110.282	C5	C6	H12	110.282
C6	C4	H13	109.722	C6	C4	H14	109.722
C6	C5	H9	110.282	C6	C5	H10	110.282
H9	C5	H10	106.717	H11	C6	H12	106.717
H13	C4	H14	107.491	H15	C3	H16	107.491

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

using model chemistry: B97D3/6-31+G**

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	-0.513
2	O	-0.513
3	C	-0.148
4	C	-0.148
5	C	-0.262
6	C	-0.262
7	H	0.344
8	H	0.344
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131

	x	y	z
x	9.145	1.058	0.000
y	1.058	9.847	0.000
z	0.000	0.000	7.599

<r²>	288.778
(<r²>)^1/2	16.993

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

using model chemistry: B97D3/6-31+G**

States and conformations

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