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	hartrees
Energy at 0K	-308.743975
Energy at 298.15K	-308.755553
HF Energy	-308.361457
Nuclear repulsion energy	245.247599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3853	3697	0.00
2	A_g	3046	2922	0.00
3	A_g	3001	2880	0.00
4	A_g	1540	1477	0.00
5	A_g	1506	1445	0.00
6	A_g	1467	1408	0.00
7	A_g	1391	1334	0.00
8	A_g	1272	1221	0.00
9	A_g	1082	1038	0.00
10	A_g	1066	1023	0.00
11	A_g	1041	999	0.00
12	A_g	361	346	0.00
13	A_g	339	325	0.00
14	A_u	3104	2978	82.10
15	A_u	3031	2908	72.21
16	A_u	1335	1281	1.40
17	A_u	1226	1177	2.67
18	A_u	954	916	1.73
19	A_u	763	732	0.61
20	A_u	255	245	215.19
21	A_u	93	89	16.81
22	A_u	80	77	4.65
23	B_g	3080	2955	0.00
24	B_g	3033	2910	0.00
25	B_g	1327	1274	0.00
26	B_g	1297	1245	0.00
27	B_g	1187	1138	0.00
28	B_g	822	789	0.00
29	B_g	252	242	0.00
30	B_g	155	148	0.00
31	B_u	3853	3697	59.28
32	B_u	3054	2930	67.22
33	B_u	3001	2879	99.43
34	B_u	1544	1481	4.89
35	B_u	1516	1455	3.28
36	B_u	1469	1409	11.66
37	B_u	1315	1262	68.26
38	B_u	1215	1166	43.33
39	B_u	1075	1031	211.86
40	B_u	998	958	0.49
41	B_u	524	503	37.71
42	B_u	138	132	5.73

Atom	x (Å)	y (Å)	z (Å)
O1	1.501	2.648	0.000
O2	-1.501	-2.648	0.000
C3	1.501	1.225	0.000
C4	-1.501	-1.225	0.000
C5	0.059	0.759	0.000
C6	-0.059	-0.759	0.000
H7	2.412	2.950	0.000
H8	-2.412	-2.950	0.000
H9	-0.438	1.179	0.877
H10	-0.438	1.179	-0.877
H11	0.438	-1.179	0.877
H12	0.438	-1.179	-0.877
H13	-2.016	-0.833	-0.884
H14	-2.016	-0.833	0.884
H15	2.016	0.833	-0.884
H16	2.016	0.833	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0872	1.4230	4.8996	2.3758	3.7473	0.9604	6.8301	2.5851	2.5851	4.0677	4.0677	5.0262	5.0262	2.0834	2.0834
O2	6.0872		4.8996	1.4230	3.7473	2.3758	6.8301	0.9604	4.0677	4.0677	2.5851	2.5851	2.0834	2.0834	5.0262	5.0262
C3	1.4230	4.8996		3.8741	1.5147	2.5239	1.9514	5.7220	2.1279	2.1279	2.7710	2.7710	4.1690	4.1690	1.0955	1.0955
C4	4.8996	1.4230	3.8741		2.5239	1.5147	5.7220	1.9514	2.7710	2.7710	2.1279	2.1279	1.0955	1.0955	4.1690	4.1690
C5	2.3758	3.7473	1.5147	2.5239		1.5233	3.2151	4.4574	1.0917	1.0917	2.1611	2.1611	2.7607	2.7607	2.1481	2.1481
C6	3.7473	2.3758	2.5239	1.5147	1.5233		4.4574	3.2151	2.1611	2.1611	1.0917	1.0917	2.1481	2.1481	2.7607	2.7607
H7	0.9604	6.8301	1.9514	5.7220	3.2151	4.4574		7.6217	3.4680	3.4680	4.6605	4.6605	5.8907	5.8907	2.3284	2.3284
H8	6.8301	0.9604	5.7220	1.9514	4.4574	3.2151	7.6217		4.6605	4.6605	3.4680	3.4680	2.3284	2.3284	5.8907	5.8907
H9	2.5851	4.0677	2.1279	2.7710	1.0917	2.1611	3.4680	4.6605		1.7532	2.5160	3.0666	3.1045	2.5572	3.0395	2.4779
H10	2.5851	4.0677	2.1279	2.7710	1.0917	2.1611	3.4680	4.6605	1.7532		3.0666	2.5160	2.5572	3.1045	2.4779	3.0395
H11	4.0677	2.5851	2.7710	2.1279	2.1611	1.0917	4.6605	3.4680	2.5160	3.0666		1.7532	3.0395	2.4779	3.1045	2.5572
H12	4.0677	2.5851	2.7710	2.1279	2.1611	1.0917	4.6605	3.4680	3.0666	2.5160	1.7532		2.4779	3.0395	2.5572	3.1045
H13	5.0262	2.0834	4.1690	1.0955	2.7607	2.1481	5.8907	2.3284	3.1045	2.5572	3.0395	2.4779		1.7676	4.3620	4.7066
H14	5.0262	2.0834	4.1690	1.0955	2.7607	2.1481	5.8907	2.3284	2.5572	3.1045	2.4779	3.0395	1.7676		4.7066	4.3620
H15	2.0834	5.0262	1.0955	4.1690	2.1481	2.7607	2.3284	5.8907	3.0395	2.4779	3.1045	2.5572	4.3620	4.7066		1.7676
H16	2.0834	5.0262	1.0955	4.1690	2.1481	2.7607	2.3284	5.8907	2.4779	3.0395	2.5572	3.1045	4.7066	4.3620	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.903	O1	C3	H15	110.963
O1	C3	H16	110.963	O2	C4	C6	107.903
O2	C4	H13	110.963	O2	C4	H14	110.963
C3	O1	H7	108.351	C3	C5	C6	112.359
C3	C5	H9	108.360	C3	C5	H10	108.360
C4	O2	H8	108.351	C4	C6	C5	112.359
C4	C6	H11	108.360	C4	C6	H12	108.360
C5	C3	H15	109.723	C5	C3	H16	109.723
C5	C6	H11	110.376	C5	C6	H12	110.376
C6	C4	H13	109.723	C6	C4	H14	109.723
C6	C5	H9	110.376	C6	C5	H10	110.376
H9	C5	H10	106.821	H11	C6	H12	106.821
H13	C4	H14	107.566	H15	C3	H16	107.566

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.368
2	O	-0.368
3	C	0.041
4	C	0.041
5	C	-0.179
6	C	-0.179
7	H	0.202
8	H	0.202
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095
13	H	0.057
14	H	0.057
15	H	0.057
16	H	0.057

	x	y	z
x	9.031	1.226	0.000
y	1.226	9.447	0.000
z	0.000	0.000	7.224

<r²>	284.353
(<r²>)^1/2	16.863

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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