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	hartrees
Energy at 0K	-308.499335
Energy at 298.15K	-308.510786
Nuclear repulsion energy	243.444702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3676	3654	0.00
2	A_g	2956	2939	0.00
3	A_g	2870	2853	0.00
4	A_g	1448	1440	0.00
5	A_g	1417	1409	0.00
6	A_g	1407	1398	0.00
7	A_g	1327	1319	0.00
8	A_g	1230	1223	0.00
9	A_g	1065	1059	0.00
10	A_g	1047	1041	0.00
11	A_g	1014	1008	0.00
12	A_g	352	350	0.00
13	A_g	327	325	0.00
14	A_u	3016	2999	72.77
15	A_u	2897	2880	126.85
16	A_u	1265	1258	1.73
17	A_u	1159	1152	1.70
18	A_u	906	901	2.22
19	A_u	742	738	1.24
20	A_u	269	268	203.23
21	A_u	95	95	14.02
22	A_u	79	78	2.21
23	B_g	2993	2976	0.00
24	B_g	2897	2881	0.00
25	B_g	1255	1247	0.00
26	B_g	1228	1221	0.00
27	B_g	1126	1120	0.00
28	B_g	790	786	0.00
29	B_g	266	265	0.00
30	B_g	153	152	0.00
31	B_u	3676	3654	28.73
32	B_u	2963	2946	63.17
33	B_u	2870	2853	132.77
34	B_u	1453	1445	6.28
35	B_u	1426	1418	2.97
36	B_u	1405	1397	13.04
37	B_u	1259	1252	91.40
38	B_u	1163	1156	18.02
39	B_u	1052	1046	204.38
40	B_u	983	977	0.97
41	B_u	508	505	34.65
42	B_u	133	133	4.75

Atom	x (Å)	y (Å)	z (Å)
O1	1.523	2.653	0.000
O2	-1.523	-2.653	0.000
C3	1.523	1.226	0.000
C4	-1.523	-1.226	0.000
C5	0.071	0.762	0.000
C6	-0.071	-0.762	0.000
H7	2.456	2.937	0.000
H8	-2.456	-2.937	0.000
H9	-0.433	1.199	0.890
H10	-0.433	1.199	-0.890
H11	0.433	-1.199	0.890
H12	0.433	-1.199	-0.890
H13	-2.046	-0.811	-0.898
H14	-2.046	-0.811	0.898
H15	2.046	0.811	-0.898
H16	2.046	0.811	0.898

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1177	1.4266	4.9319	2.3839	3.7684	0.9760	6.8618	2.5938	2.5938	4.1012	4.1012	5.0544	5.0544	2.1147	2.1147
O2	6.1177		4.9319	1.4266	3.7684	2.3839	6.8618	0.9760	4.1012	4.1012	2.5938	2.5938	2.1147	2.1147	5.0544	5.0544
C3	1.4266	4.9319		3.9103	1.5239	2.5482	1.9492	5.7593	2.1485	2.1485	2.8043	2.8043	4.2069	4.2069	1.1195	1.1195
C4	4.9319	1.4266	3.9103		2.5482	1.5239	5.7593	1.9492	2.8043	2.8043	2.1485	2.1485	1.1195	1.1195	4.2069	4.2069
C5	2.3839	3.7684	1.5239	2.5482		1.5300	3.2282	4.4802	1.1123	1.1123	2.1835	2.1835	2.7869	2.7869	2.1702	2.1702
C6	3.7684	2.3839	2.5482	1.5239	1.5300		4.4802	3.2282	2.1835	2.1835	1.1123	1.1123	2.1702	2.1702	2.7869	2.7869
H7	0.9760	6.8618	1.9492	5.7593	3.2282	4.4802		7.6581	3.4869	3.4869	4.6904	4.6904	5.9275	5.9275	2.3440	2.3440
H8	6.8618	0.9760	5.7593	1.9492	4.4802	3.2282	7.6581		4.6904	4.6904	3.4869	3.4869	2.3440	2.3440	5.9275	5.9275
H9	2.5938	4.1012	2.1485	2.8043	1.1123	2.1835	3.4869	4.6904		1.7796	2.5500	3.1095	3.1377	2.5783	3.0811	2.5091
H10	2.5938	4.1012	2.1485	2.8043	1.1123	2.1835	3.4869	4.6904	1.7796		3.1095	2.5500	2.5783	3.1377	2.5091	3.0811
H11	4.1012	2.5938	2.8043	2.1485	2.1835	1.1123	4.6904	3.4869	2.5500	3.1095		1.7796	3.0811	2.5091	3.1377	2.5783
H12	4.1012	2.5938	2.8043	2.1485	2.1835	1.1123	4.6904	3.4869	3.1095	2.5500	1.7796		2.5091	3.0811	2.5783	3.1377
H13	5.0544	2.1147	4.2069	1.1195	2.7869	2.1702	5.9275	2.3440	3.1377	2.5783	3.0811	2.5091		1.7969	4.4027	4.7552
H14	5.0544	2.1147	4.2069	1.1195	2.7869	2.1702	5.9275	2.3440	2.5783	3.1377	2.5091	3.0811	1.7969		4.7552	4.4027
H15	2.1147	5.0544	1.1195	4.2069	2.1702	2.7869	2.3440	5.9275	3.0811	2.5091	3.1377	2.5783	4.4027	4.7552		1.7969
H16	2.1147	5.0544	1.1195	4.2069	2.1702	2.7869	2.3440	5.9275	2.5091	3.0811	2.5783	3.1377	4.7552	4.4027	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.749	O1	C3	H15	111.748
O1	C3	H16	111.748	O2	C4	C6	107.749
O2	C4	H13	111.748	O2	C4	H14	111.748
C3	O1	H7	106.943	C3	C5	C6	113.106
C3	C5	H9	108.153	C3	C5	H10	108.153
C4	O2	H8	106.943	C4	C6	C5	113.106
C4	C6	H11	108.153	C4	C6	H12	108.153
C5	C3	H15	109.415	C5	C3	H16	109.415
C5	C6	H11	110.456	C5	C6	H12	110.456
C6	C4	H13	109.415	C6	C4	H14	109.415
C6	C5	H9	110.456	C6	C5	H10	110.456
H9	C5	H10	106.245	H11	C6	H12	106.245
H13	C4	H14	106.744	H15	C3	H16	106.744

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.242
2	O	-0.242
3	C	0.090
4	C	0.090
5	C	-0.058
6	C	-0.058
7	H	0.137
8	H	0.137
9	H	0.026
10	H	0.026
11	H	0.026
12	H	0.026
13	H	0.010
14	H	0.010
15	H	0.010
16	H	0.010

	x	y	z
x	8.899	1.282	0.000
y	1.282	9.086	0.000
z	0.000	0.000	6.939

<r²>	286.782
(<r²>)^1/2	16.935

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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