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	hartrees
Energy at 0K	-305.945429
Energy at 298.15K	-305.957095
HF Energy	-305.286287
Nuclear repulsion energy	241.017667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3469	3362	0.00
2	A_g	3037	2943	0.00
3	A_g	2978	2887	0.00
4	A_g	1608	1558	0.00
5	A_g	1570	1521	0.00
6	A_g	1485	1440	0.00
7	A_g	1407	1363	0.00
8	A_g	1290	1250	0.00
9	A_g	1054	1021	0.00
10	A_g	1042	1010	0.00
11	A_g	989	958	0.00
12	A_g	366	355	0.00
13	A_g	316	306	0.00
14	A_u	3095	3000	64.22
15	A_u	3002	2910	99.69
16	A_u	1372	1330	4.46
17	A_u	1227	1190	2.00
18	A_u	990	959	2.90
19	A_u	780	756	0.35
20	A_u	297	288	277.75
21	A_u	112	108	23.09
22	A_u	78	76	2.67
23	B_g	3070	2976	0.00
24	B_g	3004	2911	0.00
25	B_g	1361	1319	0.00
26	B_g	1320	1280	0.00
27	B_g	1192	1156	0.00
28	B_g	857	830	0.00
29	B_g	292	283	0.00
30	B_g	157	153	0.00
31	B_u	3469	3362	4.84
32	B_u	3044	2950	40.58
33	B_u	2978	2886	72.79
34	B_u	1609	1560	4.78
35	B_u	1577	1528	6.38
36	B_u	1490	1444	10.98
37	B_u	1352	1310	55.99
38	B_u	1239	1201	71.60
39	B_u	1024	992	110.51
40	B_u	963	933	1.38
41	B_u	504	488	46.15
42	B_u	137	132	9.10

Atom	x (Å)	y (Å)	z (Å)
O1	1.265	2.817	0.000
O2	-1.265	-2.817	0.000
C3	1.427	1.352	0.000
C4	-1.427	-1.352	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	2.172	3.223	0.000
H8	-2.172	-3.223	0.000
H9	-0.523	1.159	0.888
H10	-0.523	1.159	-0.888
H11	0.523	-1.159	0.888
H12	0.523	-1.159	-0.888
H13	-1.970	-0.998	-0.894
H14	-1.970	-0.998	0.894
H15	1.970	0.998	-0.894
H16	1.970	0.998	0.894

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1766	1.4738	4.9632	2.4026	3.8083	0.9939	6.9498	2.5948	2.5948	4.1419	4.1419	5.0814	5.0814	2.1461	2.1461
O2	6.1766		4.9632	1.4738	3.8083	2.4026	6.9498	0.9939	4.1419	4.1419	2.5948	2.5948	2.1461	2.1461	5.0814	5.0814
C3	1.4738	4.9632		3.9320	1.5394	2.5614	2.0135	5.8214	2.1510	2.1510	2.8137	2.8137	4.2264	4.2264	1.1042	1.1042
C4	4.9632	1.4738	3.9320		2.5614	1.5394	5.8214	2.0135	2.8137	2.8137	2.1510	2.1510	1.1042	1.1042	4.2264	4.2264
C5	2.4026	3.8083	1.5394	2.5614		1.5494	3.2730	4.5497	1.1001	1.1001	2.1916	2.1916	2.7968	2.7968	2.1748	2.1748
C6	3.8083	2.4026	2.5614	1.5394	1.5494		4.5497	3.2730	2.1916	2.1916	1.1001	1.1001	2.1748	2.1748	2.7968	2.7968
H7	0.9939	6.9498	2.0135	5.8214	3.2730	4.5497		7.7733	3.5085	3.5085	4.7662	4.7662	5.9812	5.9812	2.4061	2.4061
H8	6.9498	0.9939	5.8214	2.0135	4.5497	3.2730	7.7733		4.7662	4.7662	3.5085	3.5085	2.4061	2.4061	5.9812	5.9812
H9	2.5948	4.1419	2.1510	2.8137	1.1001	2.1916	3.5085	4.7662		1.7767	2.5436	3.1026	3.1504	2.5981	3.0683	2.4979
H10	2.5948	4.1419	2.1510	2.8137	1.1001	2.1916	3.5085	4.7662	1.7767		3.1026	2.5436	2.5981	3.1504	2.4979	3.0683
H11	4.1419	2.5948	2.8137	2.1510	2.1916	1.1001	4.7662	3.5085	2.5436	3.1026		1.7767	3.0683	2.4979	3.1504	2.5981
H12	4.1419	2.5948	2.8137	2.1510	2.1916	1.1001	4.7662	3.5085	3.1026	2.5436	1.7767		2.4979	3.0683	2.5981	3.1504
H13	5.0814	2.1461	4.2264	1.1042	2.7968	2.1748	5.9812	2.4061	3.1504	2.5981	3.0683	2.4979		1.7871	4.4169	4.7648
H14	5.0814	2.1461	4.2264	1.1042	2.7968	2.1748	5.9812	2.4061	2.5981	3.1504	2.4979	3.0683	1.7871		4.7648	4.4169
H15	2.1461	5.0814	1.1042	4.2264	2.1748	2.7968	2.4061	5.9812	3.0683	2.4979	3.1504	2.5981	4.4169	4.7648		1.7871
H16	2.1461	5.0814	1.1042	4.2264	2.1748	2.7968	2.4061	5.9812	2.4979	3.0683	2.5981	3.1504	4.7648	4.4169	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.737	O1	C3	H15	111.909
O1	C3	H16	111.909	O2	C4	C6	105.737
O2	C4	H13	111.909	O2	C4	H14	111.909
C3	O1	H7	107.774	C3	C5	C6	112.043
C3	C5	H9	107.999	C3	C5	H10	107.999
C4	O2	H8	107.774	C4	C6	C5	112.043
C4	C6	H11	107.999	C4	C6	H12	107.999
C5	C3	H15	109.606	C5	C3	H16	109.606
C5	C6	H11	110.473	C5	C6	H12	110.473
C6	C4	H13	109.606	C6	C4	H14	109.606
C6	C5	H9	110.473	C6	C5	H10	110.473
H9	C5	H10	107.703	H11	C6	H12	107.703
H13	C4	H14	108.044	H15	C3	H16	108.044

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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