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	hartrees
Energy at 0K	-305.888839
Energy at 298.15K	-305.900557
HF Energy	-305.287260
Nuclear repulsion energy	241.643668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3509	3339	0.00
2	A_g	3094	2943	0.00
3	A_g	3035	2887	0.00
4	A_g	1631	1552	0.00
5	A_g	1592	1514	0.00
6	A_g	1499	1426	0.00
7	A_g	1419	1350	0.00
8	A_g	1295	1232	0.00
9	A_g	1068	1016	0.00
10	A_g	1055	1004	0.00
11	A_g	995	946	0.00
12	A_g	371	353	0.00
13	A_g	319	304	0.00
14	A_u	3159	3005	59.71
15	A_u	3067	2918	103.01
16	A_u	1392	1325	4.68
17	A_u	1242	1182	1.78
18	A_u	1003	955	2.66
19	A_u	793	754	0.51
20	A_u	301	287	281.09
21	A_u	115	109	23.35
22	A_u	80	76	2.31
23	B_g	3135	2982	0.00
24	B_g	3068	2919	0.00
25	B_g	1381	1313	0.00
26	B_g	1340	1274	0.00
27	B_g	1208	1149	0.00
28	B_g	869	827	0.00
29	B_g	296	282	0.00
30	B_g	162	154	0.00
31	B_u	3509	3339	0.95
32	B_u	3102	2951	37.58
33	B_u	3034	2887	76.03
34	B_u	1633	1553	4.78
35	B_u	1599	1521	6.56
36	B_u	1504	1431	15.45
37	B_u	1360	1294	46.24
38	B_u	1247	1186	69.90
39	B_u	1028	978	122.64
40	B_u	978	930	1.67
41	B_u	509	484	47.95
42	B_u	138	131	9.12

Atom	x (Å)	y (Å)	z (Å)
O1	1.258	2.813	0.000
O2	-1.258	-2.813	0.000
C3	1.421	1.349	0.000
C4	-1.421	-1.349	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.165	3.216	0.000
H8	-2.165	-3.216	0.000
H9	-0.520	1.155	0.885
H10	-0.520	1.155	-0.885
H11	0.520	-1.155	0.885
H12	0.520	-1.155	-0.885
H13	-1.963	-0.995	-0.890
H14	-1.963	-0.995	0.890
H15	1.963	0.995	-0.890
H16	1.963	0.995	0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1629	1.4729	4.9498	2.3973	3.7995	0.9926	6.9329	2.5876	2.5876	4.1320	4.1320	5.0664	5.0664	2.1427	2.1427
O2	6.1629		4.9498	1.4729	3.7995	2.3973	6.9329	0.9926	4.1320	4.1320	2.5876	2.5876	2.1427	2.1427	5.0664	5.0664
C3	1.4729	4.9498		3.9191	1.5339	2.5534	2.0095	5.8052	2.1429	2.1429	2.8047	2.8047	4.2118	4.2118	1.1000	1.1000
C4	4.9498	1.4729	3.9191		2.5534	1.5339	5.8052	2.0095	2.8047	2.8047	2.1429	2.1429	1.1000	1.1000	4.2118	4.2118
C5	2.3973	3.7995	1.5339	2.5534		1.5446	3.2648	4.5379	1.0961	1.0961	2.1840	2.1840	2.7872	2.7872	2.1665	2.1665
C6	3.7995	2.3973	2.5534	1.5339	1.5446		4.5379	3.2648	2.1840	2.1840	1.0961	1.0961	2.1665	2.1665	2.7872	2.7872
H7	0.9926	6.9329	2.0095	5.8052	3.2648	4.5379		7.7536	3.4991	3.4991	4.7533	4.7533	5.9637	5.9637	2.4006	2.4006
H8	6.9329	0.9926	5.8052	2.0095	4.5379	3.2648	7.7536		4.7533	4.7533	3.4991	3.4991	2.4006	2.4006	5.9637	5.9637
H9	2.5876	4.1320	2.1429	2.8047	1.0961	2.1840	3.4991	4.7533		1.7708	2.5340	3.0914	3.1395	2.5893	3.0567	2.4882
H10	2.5876	4.1320	2.1429	2.8047	1.0961	2.1840	3.4991	4.7533	1.7708		3.0914	2.5340	2.5893	3.1395	2.4882	3.0567
H11	4.1320	2.5876	2.8047	2.1429	2.1840	1.0961	4.7533	3.4991	2.5340	3.0914		1.7708	3.0567	2.4882	3.1395	2.5893
H12	4.1320	2.5876	2.8047	2.1429	2.1840	1.0961	4.7533	3.4991	3.0914	2.5340	1.7708		2.4882	3.0567	2.5893	3.1395
H13	5.0664	2.1427	4.2118	1.1000	2.7872	2.1665	5.9637	2.4006	3.1395	2.5893	3.0567	2.4882		1.7800	4.4012	4.7475
H14	5.0664	2.1427	4.2118	1.1000	2.7872	2.1665	5.9637	2.4006	2.5893	3.1395	2.4882	3.0567	1.7800		4.7475	4.4012
H15	2.1427	5.0664	1.1000	4.2118	2.1665	2.7872	2.4006	5.9637	3.0567	2.4882	3.1395	2.5893	4.4012	4.7475		1.7800
H16	2.1427	5.0664	1.1000	4.2118	2.1665	2.7872	2.4006	5.9637	2.4882	3.0567	2.5893	3.1395	4.7475	4.4012	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.727	O1	C3	H15	111.956
O1	C3	H16	111.956	O2	C4	C6	105.727
O2	C4	H13	111.956	O2	C4	H14	111.956
C3	O1	H7	107.587	C3	C5	C6	112.081
C3	C5	H9	107.980	C3	C5	H10	107.980
C4	O2	H8	107.587	C4	C6	C5	112.081
C4	C6	H11	107.980	C4	C6	H12	107.980
C5	C3	H15	109.579	C5	C3	H16	109.579
C5	C6	H11	110.446	C5	C6	H12	110.446
C6	C4	H13	109.579	C6	C4	H14	109.579
C6	C5	H9	110.446	C6	C5	H10	110.446
H9	C5	H10	107.758	H11	C6	H12	107.758
H13	C4	H14	108.012	H15	C3	H16	108.012

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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