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	hartrees
Energy at 0K	-306.928103
Energy at 298.15K	-306.940016
Nuclear repulsion energy	243.995949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4063	3656	0.00
2	A_g	3220	2898	0.00
3	A_g	3205	2884	0.00
4	A_g	1674	1506	0.00
5	A_g	1652	1487	0.00
6	A_g	1592	1432	0.00
7	A_g	1525	1373	0.00
8	A_g	1339	1205	0.00
9	A_g	1160	1044	0.00
10	A_g	1125	1012	0.00
11	A_g	1105	995	0.00
12	A_g	388	350	0.00
13	A_g	353	318	0.00
14	A_u	3291	2962	204.37
15	A_u	3242	2918	66.22
16	A_u	1452	1306	2.69
17	A_u	1322	1189	9.01
18	A_u	1037	933	1.48
19	A_u	836	753	1.35
20	A_u	291	262	426.13
21	A_u	110	99	32.62
22	A_u	84	76	6.16
23	B_g	3265	2939	0.00
24	B_g	3244	2919	0.00
25	B_g	1439	1295	0.00
26	B_g	1408	1267	0.00
27	B_g	1284	1156	0.00
28	B_g	903	812	0.00
29	B_g	282	254	0.00
30	B_g	161	145	0.00
31	B_u	4063	3656	54.53
32	B_u	3224	2901	154.81
33	B_u	3204	2884	95.80
34	B_u	1676	1509	8.64
35	B_u	1657	1491	6.70
36	B_u	1589	1430	20.25
37	B_u	1439	1295	39.37
38	B_u	1292	1163	118.85
39	B_u	1150	1035	249.53
40	B_u	1046	941	7.24
41	B_u	550	495	56.77
42	B_u	149	134	11.72

Atom	x (Å)	y (Å)	z (Å)
O1	1.292	2.780	0.000
O2	-1.292	-2.780	0.000
C3	1.410	1.342	0.000
C4	-1.410	-1.342	0.000
C5	0.000	0.768	0.000
C6	0.000	-0.768	0.000
H7	2.128	3.237	0.000
H8	-2.128	-3.237	0.000
H9	-0.523	1.148	0.872
H10	-0.523	1.148	-0.872
H11	0.523	-1.148	0.872
H12	0.523	-1.148	-0.872
H13	-1.954	-1.013	-0.880
H14	-1.954	-1.013	0.880
H15	1.954	1.013	-0.880
H16	1.954	1.013	0.880

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1311	1.4425	4.9289	2.3908	3.7763	0.9528	6.9215	2.5918	2.5918	4.0961	4.0961	5.0700	5.0700	2.0818	2.0818
O2	6.1311		4.9289	1.4425	3.7763	2.3908	6.9215	0.9528	4.0961	4.0961	2.5918	2.5918	2.0818	2.0818	5.0700	5.0700
C3	1.4425	4.9289		3.8935	1.5224	2.5383	2.0267	5.7872	2.1290	2.1290	2.7833	2.7833	4.2004	4.2004	1.0860	1.0860
C4	4.9289	1.4425	3.8935		2.5383	1.5224	5.7872	2.0267	2.7833	2.7833	2.1290	2.1290	1.0860	1.0860	4.2004	4.2004
C5	2.3908	3.7763	1.5224	2.5383		1.5368	3.2596	4.5360	1.0848	1.0848	2.1689	2.1689	2.7873	2.7873	2.1574	2.1574
C6	3.7763	2.3908	2.5383	1.5224	1.5368		4.5360	3.2596	2.1689	2.1689	1.0848	1.0848	2.1574	2.1574	2.7873	2.7873
H7	0.9528	6.9215	2.0267	5.7872	3.2596	4.5360		7.7485	3.4861	3.4861	4.7505	4.7505	5.9591	5.9591	2.3983	2.3983
H8	6.9215	0.9528	5.7872	2.0267	4.5360	3.2596	7.7485		4.7505	4.7505	3.4861	3.4861	2.3983	2.3983	5.9591	5.9591
H9	2.5918	4.0961	2.1290	2.7833	1.0848	2.1689	3.4861	4.7505		1.7434	2.5220	3.0660	3.1289	2.5923	3.0369	2.4805
H10	2.5918	4.0961	2.1290	2.7833	1.0848	2.1689	3.4861	4.7505	1.7434		3.0660	2.5220	2.5923	3.1289	2.4805	3.0369
H11	4.0961	2.5918	2.7833	2.1290	2.1689	1.0848	4.7505	3.4861	2.5220	3.0660		1.7434	3.0369	2.4805	3.1289	2.5923
H12	4.0961	2.5918	2.7833	2.1290	2.1689	1.0848	4.7505	3.4861	3.0660	2.5220	1.7434		2.4805	3.0369	2.5923	3.1289
H13	5.0700	2.0818	4.2004	1.0860	2.7873	2.1574	5.9591	2.3983	3.1289	2.5923	3.0369	2.4805		1.7608	4.4029	4.7419
H14	5.0700	2.0818	4.2004	1.0860	2.7873	2.1574	5.9591	2.3983	2.5923	3.1289	2.4805	3.0369	1.7608		4.7419	4.4029
H15	2.0818	5.0700	1.0860	4.2004	2.1574	2.7873	2.3983	5.9591	3.0369	2.4805	3.1289	2.5923	4.4029	4.7419		1.7608
H16	2.0818	5.0700	1.0860	4.2004	2.1574	2.7873	2.3983	5.9591	2.4805	3.0369	2.5923	3.1289	4.7419	4.4029	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.456	O1	C3	H15	110.038
O1	C3	H16	110.038	O2	C4	C6	107.456
O2	C4	H13	110.038	O2	C4	H14	110.038
C3	O1	H7	114.020	C3	C5	C6	112.140
C3	C5	H9	108.326	C3	C5	H10	108.326
C4	O2	H8	114.020	C4	C6	C5	112.140
C4	C6	H11	108.326	C4	C6	H12	108.326
C5	C3	H15	110.492	C5	C3	H16	110.492
C5	C6	H11	110.464	C5	C6	H12	110.464
C6	C4	H13	110.492	C6	C4	H14	110.492
C6	C5	H9	110.464	C6	C5	H10	110.464
H9	C5	H10	106.947	H11	C6	H12	106.947
H13	C4	H14	108.327	H15	C3	H16	108.327

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

using model chemistry: HF/LANL2DZ

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	-0.645
2	O	-0.645
3	C	-0.108
4	C	-0.108
5	C	-0.277
6	C	-0.277
7	H	0.391
8	H	0.391
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150

	x	y	z
x	6.997	0.998	0.000
y	0.998	7.798	0.000
z	0.000	0.000	5.653

<r²>	288.001
(<r²>)^1/2	16.971

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

using model chemistry: HF/LANL2DZ

States and conformations

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