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	hartrees
Energy at 0K	-232.510445
Energy at 298.15K	-232.521731
HF Energy	-232.048788
Nuclear repulsion energy	183.526711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3568	7.52
2	A'	3174	2977	45.00
3	A'	3112	2918	33.43
4	A'	3099	2906	19.47
5	A'	3083	2891	57.39
6	A'	3069	2878	25.15
7	A'	1625	1524	2.01
8	A'	1606	1506	7.36
9	A'	1594	1494	0.58
10	A'	1591	1492	1.01
11	A'	1527	1432	5.23
12	A'	1515	1421	5.51
13	A'	1473	1382	0.91
14	A'	1396	1309	9.70
15	A'	1296	1216	56.39
16	A'	1171	1098	0.99
17	A'	1115	1046	6.09
18	A'	1080	1012	69.17
19	A'	1028	964	5.75
20	A'	946	887	20.44
21	A'	448	420	17.36
22	A'	414	388	0.21
23	A'	194	182	4.25
24	A"	3173	2976	94.02
25	A"	3159	2963	22.61
26	A"	3111	2918	13.66
27	A"	3103	2910	41.46
28	A"	1595	1496	7.05
29	A"	1393	1306	0.10
30	A"	1385	1299	1.60
31	A"	1323	1241	0.00
32	A"	1246	1168	2.83
33	A"	1013	950	0.03
34	A"	867	813	1.55
35	A"	783	734	1.71
36	A"	287	269	179.60
37	A"	249	234	1.83
38	A"	115	108	4.01
39	A"	112	105	7.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.359	0.000
C2	0.000	0.335	0.000
C3	-1.178	-0.659	0.000
C4	-2.547	0.046	0.000
O5	2.375	0.685	0.000
H6	1.463	-0.996	0.888
H7	1.463	-0.996	-0.888
H8	-0.057	0.985	0.880
H9	-0.057	0.985	-0.880
H10	-1.104	-1.313	0.880
H11	-1.104	-1.313	-0.880
H12	-3.366	-0.680	0.000
H13	-2.657	0.681	0.885
H14	-2.657	0.681	-0.885
H15	3.269	0.315	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5259	2.5543	3.9268	1.4568	1.0980	1.0980	2.1414	2.1414	2.7833	2.7833	4.7360	4.2417	4.2417	2.0254
C2	1.5259		1.5411	2.5632	2.4004	2.1683	2.1683	1.0959	1.0959	2.1691	2.1691	3.5158	2.8218	2.8218	3.2689
C3	2.5543	1.5411		1.5401	3.7983	2.8067	2.8067	2.1762	2.1762	1.0982	1.0982	2.1886	2.1837	2.1837	4.5519
C4	3.9268	2.5632	1.5401		4.9630	4.2376	4.2376	2.8033	2.8033	2.1684	2.1684	1.0945	1.0953	1.0953	5.8219
O5	1.4568	2.4004	3.7983	4.9630		2.1085	2.1085	2.6031	2.6031	4.1065	4.1065	5.9009	5.1088	5.1088	0.9676
H6	1.0980	2.1683	2.8067	4.2376	2.1085		1.7769	2.4969	3.0599	2.5865	3.1331	4.9208	4.4484	4.7891	2.4015
H7	1.0980	2.1683	2.8067	4.2376	2.1085	1.7769		3.0599	2.4969	3.1331	2.5865	4.9208	4.7891	4.4484	2.4015
H8	2.1414	1.0959	2.1762	2.8033	2.6031	2.4969	3.0599		1.7604	2.5248	3.0777	3.8079	2.6179	3.1577	3.5045
H9	2.1414	1.0959	2.1762	2.8033	2.6031	3.0599	2.4969	1.7604		3.0777	2.5248	3.8079	3.1577	2.6179	3.5045
H10	2.7833	2.1691	1.0982	2.1684	4.1065	2.5865	3.1331	2.5248	3.0777		1.7596	2.5087	2.5272	3.0826	4.7477
H11	2.7833	2.1691	1.0982	2.1684	4.1065	3.1331	2.5865	3.0777	2.5248	1.7596		2.5087	3.0826	2.5272	4.7477
H12	4.7360	3.5158	2.1886	1.0945	5.9009	4.9208	4.9208	3.8079	3.8079	2.5087	2.5087		1.7719	1.7719	6.7091
H13	4.2417	2.8218	2.1837	1.0953	5.1088	4.4484	4.7891	2.6179	3.1577	2.5272	3.0826	1.7719		1.7708	6.0025
H14	4.2417	2.8218	2.1837	1.0953	5.1088	4.7891	4.4484	3.1577	2.6179	3.0826	2.5272	1.7719	1.7708		6.0025
H15	2.0254	3.2689	4.5519	5.8219	0.9676	2.4015	2.4015	3.5045	3.5045	4.7477	4.7477	6.7091	6.0025	6.0025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.781	C1	C2	H8	108.413
C1	C2	H9	108.413	C1	O5	H15	111.721
C2	C1	O5	107.157	C2	C1	H6	110.392
C2	C1	H7	110.392	C2	C3	C4	112.583
C2	C3	H10	109.394	C2	C3	H11	109.394
C3	C2	H8	110.081	C3	C2	H9	110.081
C3	C4	H12	111.218	C3	C4	H13	110.780
C3	C4	H14	110.780	C4	C3	H10	109.404
C4	C3	H11	109.404	O5	C1	H6	110.447
O5	C1	H7	110.447	H6	C1	H7	108.022
H8	C2	H9	106.877	H10	C3	H11	106.476
H12	C4	H13	108.029	H12	C4	H14	108.029
H13	C4	H14	107.874

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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