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	hartrees
Energy at 0K	-232.900037
Energy at 298.15K	-232.911280
HF Energy	-232.143232
Nuclear repulsion energy	184.740411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3588	16.38
2	A'	3152	2984	34.41
3	A'	3080	2915	36.45
4	A'	3072	2908	18.58
5	A'	3060	2896	25.94
6	A'	3023	2862	44.39
7	A'	1586	1502	2.59
8	A'	1565	1481	5.54
9	A'	1553	1470	0.85
10	A'	1548	1465	0.60
11	A'	1514	1433	7.58
12	A'	1471	1393	2.51
13	A'	1444	1367	3.56
14	A'	1354	1282	30.35
15	A'	1283	1215	46.20
16	A'	1153	1092	2.29
17	A'	1116	1057	63.26
18	A'	1106	1047	11.05
19	A'	1044	988	0.44
20	A'	936	886	12.48
21	A'	449	425	13.70
22	A'	406	384	0.10
23	A'	191	181	2.91
24	A"	3151	2982	54.66
25	A"	3130	2962	35.18
26	A"	3095	2929	7.52
27	A"	3059	2895	48.57
28	A"	1553	1470	6.69
29	A"	1361	1288	0.11
30	A"	1351	1279	1.14
31	A"	1288	1219	0.14
32	A"	1228	1163	2.53
33	A"	983	931	0.10
34	A"	838	793	1.63
35	A"	760	719	1.50
36	A"	297	281	132.37
37	A"	257	243	1.05
38	A"	120	114	1.99
39	A"	111	105	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.344	0.000
C2	0.000	0.340	0.000
C3	-1.161	-0.655	0.000
C4	-2.523	0.037	0.000
O5	2.346	0.681	0.000
H6	1.451	-0.987	0.890
H7	1.451	-0.987	-0.890
H8	-0.061	0.992	0.882
H9	-0.061	0.992	-0.882
H10	-1.082	-1.310	0.880
H11	-1.082	-1.310	-0.880
H12	-3.340	-0.695	0.000
H13	-2.639	0.673	0.886
H14	-2.639	0.673	-0.886
H15	3.213	0.247	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5174	2.5344	3.8967	1.4259	1.1024	1.1024	2.1369	2.1369	2.7652	2.7652	4.7078	4.2157	4.2157	1.9498
C2	1.5174		1.5288	2.5416	2.3705	2.1587	2.1587	1.0986	1.0986	2.1606	2.1606	3.4967	2.8041	2.8041	3.2139
C3	2.5344	1.5288		1.5284	3.7525	2.7793	2.7793	2.1684	2.1684	1.0999	1.0999	2.1798	2.1763	2.1763	4.4654
C4	3.8967	2.5416	1.5284		4.9117	4.1999	4.1999	2.7849	2.7849	2.1599	2.1599	1.0965	1.0971	1.0971	5.7399
O5	1.4259	2.3705	3.7525	4.9117		2.0919	2.0919	2.5819	2.5819	4.0609	4.0609	5.8501	5.0635	5.0635	0.9691
H6	1.1024	2.1587	2.7793	4.1999	2.0919		1.7800	2.4911	3.0569	2.5540	3.1076	4.8821	4.4148	4.7588	2.3279
H7	1.1024	2.1587	2.7793	4.1999	2.0919	1.7800		3.0569	2.4911	3.1076	2.5540	4.8821	4.7588	4.4148	2.3279
H8	2.1369	1.0986	2.1684	2.7849	2.5819	2.4911	3.0569		1.7635	2.5187	3.0739	3.7920	2.5984	3.1429	3.4708
H9	2.1369	1.0986	2.1684	2.7849	2.5819	3.0569	2.4911	1.7635		3.0739	2.5187	3.7920	3.1429	2.5984	3.4708
H10	2.7652	2.1606	1.0999	2.1599	4.0609	2.5540	3.1076	2.5187	3.0739		1.7607	2.5001	2.5212	3.0785	4.6525
H11	2.7652	2.1606	1.0999	2.1599	4.0609	3.1076	2.5540	3.0739	2.5187	1.7607		2.5001	3.0785	2.5212	4.6525
H12	4.7078	3.4967	2.1798	1.0965	5.8501	4.8821	4.8821	3.7920	3.7920	2.5001	2.5001		1.7742	1.7742	6.6201
H13	4.2157	2.8041	2.1763	1.0971	5.0635	4.4148	4.7588	2.5984	3.1429	2.5212	3.0785	1.7742		1.7724	5.9340
H14	4.2157	2.8041	2.1763	1.0971	5.0635	4.7588	4.4148	3.1429	2.5984	3.0785	2.5212	1.7742	1.7724		5.9340
H15	1.9498	3.2139	4.4654	5.7399	0.9691	2.3279	2.3279	3.4708	3.4708	4.6525	4.6525	6.6201	5.9340	5.9340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.603	C1	C2	H8	108.482
C1	C2	H9	108.482	C1	O5	H15	107.460
C2	C1	O5	107.253	C2	C1	H6	109.955
C2	C1	H7	109.955	C2	C3	C4	112.473
C2	C3	H10	109.472	C2	C3	H11	109.472
C3	C2	H8	110.160	C3	C2	H9	110.160
C3	C4	H12	111.223	C3	C4	H13	110.906
C3	C4	H14	110.906	C4	C3	H10	109.447
C4	C3	H11	109.447	O5	C1	H6	111.012
O5	C1	H7	111.012	H6	C1	H7	107.666
H8	C2	H9	106.761	H10	C3	H11	106.342
H12	C4	H13	107.954	H12	C4	H14	107.954
H13	C4	H14	107.755

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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