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	hartrees
Energy at 0K	-231.408320
Energy at 298.15K	-231.419492
HF Energy	-230.857807
Nuclear repulsion energy	182.225654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3452	3348
2	A'	3094	3000
3	A'	3042	2950
4	A'	3024	2932
5	A'	3015	2924
6	A'	2968	2878
7	A'	1606	1558
8	A'	1583	1535
9	A'	1572	1525
10	A'	1566	1518
11	A'	1482	1438
12	A'	1472	1428
13	A'	1414	1371
14	A'	1354	1313
15	A'	1268	1229
16	A'	1130	1096
17	A'	1038	1006
18	A'	1006	975
19	A'	970	941
20	A'	896	869
21	A'	420	407
22	A'	398	386
23	A'	182	176
24	A"	3098	3005
25	A"	3087	2994
26	A"	3047	2955
27	A"	2996	2905
28	A"	1579	1532
29	A"	1369	1328
30	A"	1360	1319
31	A"	1286	1247
32	A"	1203	1167
33	A"	999	969
34	A"	851	825
35	A"	762	739
36	A"	293	284
37	A"	250	242
38	A"	122	118
39	A"	110	107

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	-0.368	0.000
C2	0.000	0.337	0.000
C3	-1.179	-0.674	0.000
C4	-2.559	0.046	0.000
O5	2.380	0.711	0.000
H6	1.454	-1.012	0.894
H7	1.454	-1.012	-0.894
H8	-0.055	0.983	0.889
H9	-0.055	0.983	-0.889
H10	-1.103	-1.322	0.888
H11	-1.103	-1.322	-0.888
H12	-3.383	-0.682	0.000
H13	-2.655	0.683	0.892
H14	-2.655	0.683	-0.892
H15	3.276	0.279	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5404	2.5674	3.9506	1.4780	1.1052	1.1052	2.1554	2.1554	2.7950	2.7950	4.7635	4.2544	4.2544	2.0136
C2	1.5404		1.5530	2.5756	2.4089	2.1757	2.1757	1.1003	1.1003	2.1810	2.1810	3.5334	2.8222	2.8222	3.2770
C3	2.5674	1.5530		1.5562	3.8189	2.8017	2.8017	2.1907	2.1907	1.1024	1.1024	2.2040	2.1940	2.1940	4.5566
C4	3.9506	2.5756	1.5562		4.9833	4.2457	4.2457	2.8174	2.8174	2.1868	2.1868	1.0997	1.1001	1.1001	5.8403
O5	1.4780	2.4089	3.8189	4.9833		2.1509	2.1509	2.6060	2.6060	4.1291	4.1291	5.9290	5.1131	5.1131	0.9956
H6	1.1052	2.1757	2.8017	4.2457	2.1509		1.7879	2.5022	3.0722	2.5755	3.1320	4.9306	4.4453	4.7906	2.4058
H7	1.1052	2.1757	2.8017	4.2457	2.1509	1.7879		3.0722	2.5022	3.1320	2.5755	4.9306	4.7906	4.4453	2.4058
H8	2.1554	1.1003	2.1907	2.8174	2.6060	2.5022	3.0722		1.7771	2.5323	3.0935	3.8262	2.6172	3.1653	3.5193
H9	2.1554	1.1003	2.1907	2.8174	2.6060	3.0722	2.5022	1.7771		3.0935	2.5323	3.8262	3.1653	2.6172	3.5193
H10	2.7950	2.1810	1.1024	2.1868	4.1291	2.5755	3.1320	2.5323	3.0935		1.7765	2.5299	2.5360	3.0983	4.7466
H11	2.7950	2.1810	1.1024	2.1868	4.1291	3.1320	2.5755	3.0935	2.5323	1.7765		2.5299	3.0983	2.5360	4.7466
H12	4.7635	3.5334	2.2040	1.0997	5.9290	4.9306	4.9306	3.8262	3.8262	2.5299	2.5299		1.7857	1.7857	6.7289
H13	4.2544	2.8222	2.1940	1.1001	5.1131	4.4453	4.7906	2.6172	3.1653	2.5360	3.0983	1.7857		1.7833	6.0118
H14	4.2544	2.8222	2.1940	1.1001	5.1131	4.7906	4.4453	3.1653	2.6172	3.0983	2.5360	1.7857	1.7833		6.0118
H15	2.0136	3.2770	4.5566	5.8403	0.9956	2.4058	2.4058	3.5193	3.5193	4.7466	4.7466	6.7289	6.0118	6.0118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.187	C1	C2	H8	108.265
C1	C2	H9	108.265	C1	O5	H15	107.375
C2	C1	O5	105.872	C2	C1	H6	109.551
C2	C1	H7	109.551	C2	C3	C4	111.864
C2	C3	H10	109.260	C2	C3	H11	109.260
C3	C2	H8	110.137	C3	C2	H9	110.137
C3	C4	H12	111.001	C3	C4	H13	110.195
C3	C4	H14	110.195	C4	C3	H10	109.497
C4	C3	H11	109.497	O5	C1	H6	111.933
O5	C1	H7	111.933	H6	C1	H7	107.970
H8	C2	H9	107.717	H10	C3	H11	107.357
H12	C4	H13	108.540	H12	C4	H14	108.540
H13	C4	H14	108.300

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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