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	hartrees
Energy at 0K	-229.541400
Energy at 298.15K	-229.552393
HF Energy	-229.288408
Nuclear repulsion energy	181.153854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3437	48.81
2	A'	3554	3159	3.43
3	A'	3410	3031	6.32
4	A'	3402	3024	3.16
5	A'	3374	2999	3.59
6	A'	3324	2954	13.19
7	A'	1747	1553	0.19
8	A'	1743	1549	1.76
9	A'	1727	1535	0.12
10	A'	1714	1524	0.65
11	A'	1671	1485	9.04
12	A'	1626	1445	0.67
13	A'	1582	1406	3.68
14	A'	1492	1326	1.71
15	A'	1393	1239	32.07
16	A'	1247	1109	0.57
17	A'	1204	1070	4.44
18	A'	1180	1049	0.86
19	A'	1111	987	1.91
20	A'	1007	895	4.81
21	A'	436	388	5.04
22	A'	414	368	0.02
23	A'	193	172	1.69
24	A"	3556	3161	4.81
25	A"	3526	3135	7.64
26	A"	3512	3122	1.00
27	A"	3430	3049	18.81
28	A"	1737	1544	1.43
29	A"	1469	1306	0.02
30	A"	1448	1287	0.05
31	A"	1383	1229	0.15
32	A"	1275	1133	5.25
33	A"	1057	940	0.12
34	A"	891	792	1.58
35	A"	802	713	1.74
36	A"	349	310	63.26
37	A"	242	215	0.02
38	A"	114	102	2.78
39	A"	101	90	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-0.386	0.000
C2	0.000	0.363	0.000
C3	-1.207	-0.630	0.000
C4	-2.579	0.110	0.000
O5	2.436	0.621	0.000
H6	1.435	-1.047	0.897
H7	1.435	-1.047	-0.897
H8	-0.052	1.016	0.891
H9	-0.052	1.016	-0.891
H10	-1.143	-1.284	0.891
H11	-1.143	-1.284	-0.891
H12	-3.412	-0.613	0.000
H13	-2.677	0.750	0.894
H14	-2.677	0.750	-0.894
H15	3.266	0.034	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5648	2.5925	3.9840	1.4628	1.1163	1.1163	2.1893	2.1893	2.8170	2.8170	4.7918	4.3008	4.3008	1.9379
C2	1.5648		1.5627	2.5911	2.4495	2.2027	2.2027	1.1062	1.1062	2.1934	2.1934	3.5489	2.8482	2.8482	3.2827
C3	2.5925	1.5627		1.5591	3.8514	2.8208	2.8208	2.1991	2.1991	1.1067	1.1067	2.2055	2.2055	2.2055	4.5219
C4	3.9840	2.5911	1.5591		5.0406	4.2725	4.2725	2.8279	2.8279	2.1908	2.1908	1.1035	1.1033	1.1033	5.8455
O5	1.4628	2.4495	3.8514	5.0406		2.1422	2.1422	2.6724	2.6724	4.1506	4.1506	5.9768	5.1915	5.1915	1.0168
H6	1.1163	2.2027	2.8208	4.2725	2.1422		1.7938	2.5432	3.1090	2.5885	3.1457	4.9485	4.4872	4.8312	2.3080
H7	1.1163	2.2027	2.8208	4.2725	2.1422	1.7938		3.1090	2.5432	3.1457	2.5885	4.9485	4.8312	4.4872	2.3080
H8	2.1893	1.1062	2.1991	2.8279	2.6724	2.5432	3.1090		1.7830	2.5450	3.1070	3.8387	2.6376	3.1848	3.5737
H9	2.1893	1.1062	2.1991	2.8279	2.6724	3.1090	2.5432	1.7830		3.1070	2.5450	3.8387	3.1848	2.6376	3.5737
H10	2.8170	2.1934	1.1067	2.1908	4.1506	2.5885	3.1457	2.5450	3.1070		1.7813	2.5287	2.5477	3.1103	4.6870
H11	2.8170	2.1934	1.1067	2.1908	4.1506	3.1457	2.5885	3.1070	2.5450	1.7813		2.5287	3.1103	2.5477	4.6870
H12	4.7918	3.5489	2.2055	1.1035	5.9768	4.9485	4.9485	3.8387	3.8387	2.5287	2.5287		1.7881	1.7881	6.7096
H13	4.3008	2.8482	2.2055	1.1033	5.1915	4.4872	4.8312	2.6376	3.1848	2.5477	3.1103	1.7881		1.7871	6.0521
H14	4.3008	2.8482	2.2055	1.1033	5.1915	4.8312	4.4872	3.1848	2.6376	3.1103	2.5477	1.7881	1.7871		6.0521
H15	1.9379	3.2827	4.5219	5.8455	1.0168	2.3080	2.3080	3.5737	3.5737	4.6870	4.6870	6.7096	6.0521	6.0521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.980	C1	C2	H8	108.891
C1	C2	H9	108.891	C1	O5	H15	101.276
C2	C1	O5	107.964	C2	C1	H6	109.347
C2	C1	H7	109.347	C2	C3	C4	112.193
C2	C3	H10	109.310	C2	C3	H11	109.310
C3	C2	H8	109.784	C3	C2	H9	109.784
C3	C4	H12	110.693	C3	C4	H13	110.697
C3	C4	H14	110.697	C4	C3	H10	109.361
C4	C3	H11	109.361	O5	C1	H6	111.616
O5	C1	H7	111.616	H6	C1	H7	106.923
H8	C2	H9	107.393	H10	C3	H11	107.175
H12	C4	H13	108.248	H12	C4	H14	108.248
H13	C4	H14	108.164

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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