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	hartrees
Energy at 0K	-233.085951
Energy at 298.15K	-233.097087
HF Energy	-232.212126
Nuclear repulsion energy	184.775509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3738	22.59
2	A'	3123	2979	41.28
3	A'	3055	2915	43.08
4	A'	3046	2906	19.51
5	A'	3038	2899	34.42
6	A'	3004	2866	49.20
7	A'	1557	1485	2.97
8	A'	1533	1463	4.08
9	A'	1523	1453	1.16
10	A'	1514	1445	0.07
11	A'	1501	1432	5.67
12	A'	1442	1376	1.96
13	A'	1424	1358	3.04
14	A'	1338	1277	29.71
15	A'	1276	1217	38.56
16	A'	1142	1089	4.15
17	A'	1107	1056	74.54
18	A'	1094	1044	3.98
19	A'	1031	984	0.46
20	A'	924	881	9.38
21	A'	445	425	12.48
22	A'	399	380	0.08
23	A'	185	177	2.47
24	A"	3121	2977	79.07
25	A"	3103	2961	29.85
26	A"	3069	2928	5.64
27	A"	3036	2897	45.21
28	A"	1521	1452	6.10
29	A"	1344	1282	0.43
30	A"	1338	1276	0.28
31	A"	1274	1215	0.59
32	A"	1215	1159	2.59
33	A"	967	922	0.34
34	A"	832	793	1.39
35	A"	758	723	0.76
36	A"	251	240	32.32
37	A"	242	231	80.94
38	A"	115	109	0.90
39	A"	99	94	7.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-0.343	0.000
C2	0.000	0.343	0.000
C3	-1.166	-0.651	0.000
C4	-2.531	0.045	0.000
O5	2.359	0.667	0.000
H6	1.445	-0.986	0.891
H7	1.445	-0.986	-0.891
H8	-0.061	0.992	0.883
H9	-0.061	0.992	-0.883
H10	-1.088	-1.304	0.881
H11	-1.088	-1.304	-0.881
H12	-3.350	-0.684	0.000
H13	-2.643	0.681	0.887
H14	-2.643	0.681	-0.887
H15	3.207	0.222	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5215	2.5428	3.9089	1.4222	1.1020	1.1020	2.1399	2.1399	2.7713	2.7713	4.7208	4.2240	4.2240	1.9335
C2	1.5215		1.5319	2.5489	2.3813	2.1559	2.1559	1.0982	1.0982	2.1608	2.1608	3.5041	2.8079	2.8079	3.2094
C3	2.5428	1.5319		1.5325	3.7634	2.7793	2.7793	2.1680	2.1680	1.0994	1.0994	2.1847	2.1775	2.1775	4.4594
C4	3.9089	2.5489	1.5325		4.9299	4.2036	4.2036	2.7890	2.7890	2.1632	2.1632	1.0962	1.0970	1.0970	5.7413
O5	1.4222	2.3813	3.7634	4.9299		2.0884	2.0884	2.5972	2.5972	4.0668	4.0668	5.8671	5.0797	5.0797	0.9576
H6	1.1020	2.1559	2.7793	4.2036	2.0884		1.7819	2.4867	3.0548	2.5526	3.1075	4.8870	4.4148	4.7592	2.3147
H7	1.1020	2.1559	2.7793	4.2036	2.0884	1.7819		3.0548	2.4867	3.1075	2.5526	4.8870	4.7592	4.4148	2.3147
H8	2.1399	1.0982	2.1680	2.7890	2.5972	2.4867	3.0548		1.7668	2.5146	3.0720	3.7955	2.5998	3.1452	3.4723
H9	2.1399	1.0982	2.1680	2.7890	2.5972	3.0548	2.4867	1.7668		3.0720	2.5146	3.7955	3.1452	2.5998	3.4723
H10	2.7713	2.1608	1.0994	2.1632	4.0668	2.5526	3.1075	2.5146	3.0720		1.7624	2.5062	2.5215	3.0795	4.6421
H11	2.7713	2.1608	1.0994	2.1632	4.0668	3.1075	2.5526	3.0720	2.5146	1.7624		2.5062	3.0795	2.5215	4.6421
H12	4.7208	3.5041	2.1847	1.0962	5.8671	4.8870	4.8870	3.7955	3.7955	2.5062	2.5062		1.7749	1.7749	6.6198
H13	4.2240	2.8079	2.1775	1.0970	5.0797	4.4148	4.7592	2.5998	3.1452	2.5215	3.0795	1.7749		1.7732	5.9344
H14	4.2240	2.8079	2.1775	1.0970	5.0797	4.7592	4.4148	3.1452	2.5998	3.0795	2.5215	1.7749	1.7732		5.9344
H15	1.9335	3.2094	4.4594	5.7413	0.9576	2.3147	2.3147	3.4723	3.4723	4.6421	4.6421	6.6198	5.9344	5.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.769	C1	C2	H8	108.458
C1	C2	H9	108.458	C1	O5	H15	107.054
C2	C1	O5	107.937	C2	C1	H6	109.478
C2	C1	H7	109.478	C2	C3	C4	112.560
C2	C3	H10	109.314	C2	C3	H11	109.314
C3	C2	H8	109.938	C3	C2	H9	109.938
C3	C4	H12	111.339	C3	C4	H13	110.717
C3	C4	H14	110.717	C4	C3	H10	109.455
C4	C3	H11	109.455	O5	C1	H6	111.021
O5	C1	H7	111.021	H6	C1	H7	107.892
H8	C2	H9	107.101	H10	C3	H11	106.563
H12	C4	H13	108.047	H12	C4	H14	108.047
H13	C4	H14	107.843

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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