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	hartrees
Energy at 0K	-231.396918
Energy at 298.15K	-231.408134
HF Energy	-230.858628
Nuclear repulsion energy	182.524897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3403	2.13
2	A'	3100	3014	32.96
3	A'	3054	2970	23.81
4	A'	3033	2949	17.63
5	A'	3027	2943	20.43
6	A'	2988	2905	34.75
7	A'	1613	1568	2.26
8	A'	1587	1543	6.82
9	A'	1577	1533	1.35
10	A'	1571	1527	0.11
11	A'	1496	1455	3.41
12	A'	1479	1438	4.24
13	A'	1424	1385	1.87
14	A'	1364	1327	16.31
15	A'	1279	1244	48.40
16	A'	1139	1108	0.18
17	A'	1048	1019	0.01
18	A'	1033	1005	43.13
19	A'	981	954	3.01
20	A'	905	880	17.59
21	A'	425	414	14.86
22	A'	401	390	0.23
23	A'	185	180	4.12
24	A"	3106	3020	78.24
25	A"	3095	3009	0.05
26	A"	3056	2972	5.04
27	A"	3013	2930	50.41
28	A"	1582	1538	6.56
29	A"	1375	1337	0.16
30	A"	1368	1330	1.82
31	A"	1293	1257	0.01
32	A"	1213	1179	1.98
33	A"	1005	977	0.04
34	A"	855	831	1.74
35	A"	765	744	2.37
36	A"	297	288	139.26
37	A"	251	244	0.67
38	A"	121	117	7.97
39	A"	114	111	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	-0.365	0.000
C2	0.000	0.337	0.000
C3	-1.178	-0.672	0.000
C4	-2.557	0.045	0.000
O5	2.376	0.706	0.000
H6	1.455	-1.008	0.893
H7	1.455	-1.008	-0.893
H8	-0.055	0.984	0.888
H9	-0.055	0.984	-0.888
H10	-1.101	-1.320	0.887
H11	-1.101	-1.320	-0.887
H12	-3.380	-0.684	0.000
H13	-2.654	0.682	0.891
H14	-2.654	0.682	-0.891
H15	3.273	0.284	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5390	2.5661	3.9476	1.4696	1.1039	1.1039	2.1528	2.1528	2.7939	2.7939	4.7599	4.2523	4.2523	2.0109
C2	1.5390		1.5510	2.5733	2.4044	2.1734	2.1734	1.0994	1.0994	2.1787	2.1787	3.5303	2.8211	2.8211	3.2736
C3	2.5661	1.5510		1.5539	3.8117	2.8003	2.8003	2.1886	2.1886	1.1016	1.1016	2.2016	2.1921	2.1921	4.5525
C4	3.9476	2.5733	1.5539		4.9767	4.2424	4.2424	2.8158	2.8158	2.1837	2.1837	1.0991	1.0994	1.0994	5.8347
O5	1.4696	2.4044	3.8117	4.9767		2.1415	2.1415	2.6024	2.6024	4.1213	4.1213	5.9209	5.1087	5.1087	0.9919
H6	1.1039	2.1734	2.8003	4.2424	2.1415		1.7855	2.4993	3.0686	2.5750	3.1304	4.9267	4.4431	4.7878	2.4027
H7	1.1039	2.1734	2.8003	4.2424	2.1415	1.7855		3.0686	2.4993	3.1304	2.5750	4.9267	4.7878	4.4431	2.4027
H8	2.1528	1.0994	2.1886	2.8158	2.6024	2.4993	3.0686		1.7752	2.5303	3.0908	3.8239	2.6173	3.1645	3.5146
H9	2.1528	1.0994	2.1886	2.8158	2.6024	3.0686	2.4993	1.7752		3.0908	2.5303	3.8239	3.1645	2.6173	3.5146
H10	2.7939	2.1787	1.1016	2.1837	4.1213	2.5750	3.1304	2.5303	3.0908		1.7746	2.5264	2.5335	3.0954	4.7429
H11	2.7939	2.1787	1.1016	2.1837	4.1213	3.1304	2.5750	3.0908	2.5303	1.7746		2.5264	3.0954	2.5335	4.7429
H12	4.7599	3.5303	2.2016	1.0991	5.9209	4.9267	4.9267	3.8239	3.8239	2.5264	2.5264		1.7842	1.7842	6.7226
H13	4.2523	2.8211	2.1921	1.0994	5.1087	4.4431	4.7878	2.6173	3.1645	2.5335	3.0954	1.7842		1.7821	6.0074
H14	4.2523	2.8211	2.1921	1.0994	5.1087	4.7878	4.4431	3.1645	2.6173	3.0954	2.5335	1.7842	1.7821		6.0074
H15	2.0109	3.2736	4.5525	5.8347	0.9919	2.4027	2.4027	3.5146	3.5146	4.7429	4.7429	6.7226	6.0074	6.0074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.288	C1	C2	H8	108.204
C1	C2	H9	108.204	C1	O5	H15	107.977
C2	C1	O5	106.079	C2	C1	H6	109.542
C2	C1	H7	109.542	C2	C3	C4	111.952
C2	C3	H10	109.269	C2	C3	H11	109.269
C3	C2	H8	110.166	C3	C2	H9	110.166
C3	C4	H12	111.008	C3	C4	H13	110.241
C3	C4	H14	110.241	C4	C3	H10	109.462
C4	C3	H11	109.462	O5	C1	H6	111.852
O5	C1	H7	111.852	H6	C1	H7	107.947
H8	C2	H9	107.672	H10	C3	H11	107.313
H12	C4	H13	108.496	H12	C4	H14	108.496
H13	C4	H14	108.285

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: CCD/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 C4H10O (1-Butanol)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)