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	hartrees
Energy at 0K	-232.779034
Energy at 298.15K	-232.790385
HF Energy	-232.144628
Nuclear repulsion energy	185.665946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3944	3651	29.38
2	A'	3233	2993	39.88
3	A'	3163	2929	38.00
4	A'	3155	2921	18.14
5	A'	3143	2910	37.01
6	A'	3112	2881	46.44
7	A'	1631	1510	2.99
8	A'	1608	1488	5.03
9	A'	1595	1477	1.17
10	A'	1590	1472	0.47
11	A'	1559	1444	9.37
12	A'	1516	1404	2.10
13	A'	1487	1377	3.30
14	A'	1392	1289	28.09
15	A'	1316	1218	58.09
16	A'	1184	1096	4.61
17	A'	1153	1068	76.49
18	A'	1129	1045	4.59
19	A'	1066	987	0.82
20	A'	959	888	12.64
21	A'	461	426	14.05
22	A'	415	384	0.09
23	A'	196	181	2.95
24	A"	3231	2991	69.47
25	A"	3211	2973	35.90
26	A"	3175	2939	8.27
27	A"	3145	2911	51.62
28	A"	1596	1477	6.57
29	A"	1400	1296	0.05
30	A"	1392	1289	0.97
31	A"	1325	1227	0.39
32	A"	1264	1170	3.04
33	A"	1008	934	0.15
34	A"	858	795	1.71
35	A"	779	721	1.38
36	A"	299	277	138.17
37	A"	262	243	1.28
38	A"	124	115	2.08
39	A"	115	106	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.343	0.000
C2	0.000	0.339	0.000
C3	-1.162	-0.649	0.000
C4	-2.519	0.045	0.000
O5	2.345	0.665	0.000
H6	1.447	-0.984	0.883
H7	1.447	-0.984	-0.883
H8	-0.058	0.987	0.875
H9	-0.058	0.987	-0.875
H10	-1.086	-1.300	0.874
H11	-1.086	-1.300	-0.874
H12	-3.333	-0.679	0.000
H13	-2.634	0.677	0.880
H14	-2.634	0.677	-0.880
H15	3.208	0.245	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5139	2.5317	3.8898	1.4155	1.0947	1.0947	2.1270	2.1270	2.7609	2.7609	4.6971	4.2069	4.2069	1.9475
C2	1.5139		1.5244	2.5360	2.3676	2.1499	2.1499	1.0911	1.0911	2.1513	2.1513	3.4852	2.7974	2.7974	3.2094
C3	2.5317	1.5244		1.5240	3.7446	2.7745	2.7745	2.1588	2.1588	1.0925	1.0925	2.1721	2.1677	2.1677	4.4602
C4	3.8898	2.5360	1.5240		4.9033	4.1913	4.1913	2.7768	2.7768	2.1500	2.1500	1.0893	1.0899	1.0899	5.7304
O5	1.4155	2.3676	3.7446	4.9033		2.0745	2.0745	2.5777	2.5777	4.0496	4.0496	5.8353	5.0559	5.0559	0.9597
H6	1.0947	2.1499	2.7745	4.1913	2.0745		1.7653	2.4802	3.0400	2.5534	3.0993	4.8711	4.4060	4.7455	2.3216
H7	1.0947	2.1499	2.7745	4.1913	2.0745	1.7653		3.0400	2.4802	3.0993	2.5534	4.8711	4.7455	4.4060	2.3216
H8	2.1270	1.0911	2.1588	2.7768	2.5777	2.4802	3.0400		1.7506	2.5077	3.0575	3.7776	2.5942	3.1323	3.4618
H9	2.1270	1.0911	2.1588	2.7768	2.5777	3.0400	2.4802	1.7506		3.0575	2.5077	3.7776	3.1323	2.5942	3.4618
H10	2.7609	2.1513	1.0925	2.1500	4.0496	2.5534	3.0993	2.5077	3.0575		1.7480	2.4897	2.5104	3.0624	4.6469
H11	2.7609	2.1513	1.0925	2.1500	4.0496	3.0993	2.5534	3.0575	2.5077	1.7480		2.4897	3.0624	2.5104	4.6469
H12	4.6971	3.4852	2.1721	1.0893	5.8353	4.8711	4.8711	3.7776	3.7776	2.4897	2.4897		1.7614	1.7614	6.6065
H13	4.2069	2.7974	2.1677	1.0899	5.0559	4.4060	4.7455	2.5942	3.1323	2.5104	3.0624	1.7614		1.7601	5.9234
H14	4.2069	2.7974	2.1677	1.0899	5.0559	4.7455	4.4060	3.1323	2.5942	3.0624	2.5104	1.7614	1.7601		5.9234
H15	1.9475	3.2094	4.4602	5.7304	0.9597	2.3216	2.3216	3.4618	3.4618	4.6469	4.6469	6.6065	5.9234	5.9234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.872	C1	C2	H8	108.381
C1	C2	H9	108.381	C1	O5	H15	108.633
C2	C1	O5	107.800	C2	C1	H6	109.969
C2	C1	H7	109.969	C2	C3	C4	112.589
C2	C3	H10	109.484	C2	C3	H11	109.484
C3	C2	H8	110.154	C3	C2	H9	110.154
C3	C4	H12	111.354	C3	C4	H13	110.966
C3	C4	H14	110.966	C4	C3	H10	109.409
C4	C3	H11	109.409	O5	C1	H6	110.820
O5	C1	H7	110.820	H6	C1	H7	107.473
H8	C2	H9	106.685	H10	C3	H11	106.267
H12	C4	H13	107.853	H12	C4	H14	107.853
H13	C4	H14	107.692

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)