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	hartrees
Energy at 0K	-232.925921
Energy at 298.15K	-232.937165
HF Energy	-232.143170
Nuclear repulsion energy	184.828621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3581	14.14
2	A'	3142	2984	36.66
3	A'	3072	2918	37.01
4	A'	3065	2911	17.97
5	A'	3051	2898	29.73
6	A'	3015	2864	45.73
7	A'	1585	1505	2.62
8	A'	1563	1485	5.27
9	A'	1551	1473	0.85
10	A'	1546	1468	0.53
11	A'	1511	1435	7.89
12	A'	1470	1397	2.39
13	A'	1442	1370	3.31
14	A'	1353	1285	28.81
15	A'	1282	1218	46.51
16	A'	1151	1094	1.18
17	A'	1111	1055	58.68
18	A'	1105	1049	18.53
19	A'	1042	989	0.28
20	A'	935	888	12.55
21	A'	449	426	13.63
22	A'	406	386	0.10
23	A'	191	182	2.88
24	A"	3140	2983	59.06
25	A"	3119	2962	35.60
26	A"	3083	2928	8.43
27	A"	3047	2894	50.12
28	A"	1551	1473	6.53
29	A"	1360	1291	0.10
30	A"	1350	1282	1.19
31	A"	1286	1222	0.12
32	A"	1226	1165	2.47
33	A"	983	934	0.11
34	A"	838	796	1.63
35	A"	760	722	1.43
36	A"	297	282	131.35
37	A"	258	245	1.13
38	A"	120	114	1.97
39	A"	112	106	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.345	0.000
C2	0.000	0.339	0.000
C3	-1.160	-0.655	0.000
C4	-2.521	0.038	0.000
O5	2.344	0.681	0.000
H6	1.449	-0.988	0.890
H7	1.449	-0.988	-0.890
H8	-0.060	0.992	0.882
H9	-0.060	0.992	-0.882
H10	-1.082	-1.309	0.881
H11	-1.082	-1.309	-0.881
H12	-3.338	-0.693	0.000
H13	-2.636	0.674	0.886
H14	-2.636	0.674	-0.886
H15	3.211	0.247	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5159	2.5314	3.8923	1.4260	1.1025	1.1025	2.1357	2.1357	2.7626	2.7626	4.7039	4.2113	4.2113	1.9500
C2	1.5159		1.5274	2.5386	2.3684	2.1573	2.1573	1.0987	1.0987	2.1596	2.1596	3.4942	2.8012	2.8012	3.2124
C3	2.5314	1.5274		1.5271	3.7492	2.7763	2.7763	2.1673	2.1673	1.1000	1.1000	2.1789	2.1753	2.1753	4.4626
C4	3.8923	2.5386	1.5271		4.9067	4.1955	4.1955	2.7822	2.7822	2.1590	2.1590	1.0966	1.0972	1.0972	5.7355
O5	1.4260	2.3684	3.7492	4.9067		2.0924	2.0924	2.5796	2.5796	4.0581	4.0581	5.8456	5.0581	5.0581	0.9699
H6	1.1025	2.1573	2.7763	4.1955	2.0924		1.7801	2.4897	3.0559	2.5508	3.1051	4.8780	4.4104	4.7546	2.3285
H7	1.1025	2.1573	2.7763	4.1955	2.0924	1.7801		3.0559	2.4897	3.1051	2.5508	4.8780	4.7546	4.4104	2.3285
H8	2.1357	1.0987	2.1673	2.7822	2.5796	2.4897	3.0559		1.7639	2.5176	3.0732	3.7894	2.5952	3.1403	3.4692
H9	2.1357	1.0987	2.1673	2.7822	2.5796	3.0559	2.4897	1.7639		3.0732	2.5176	3.7894	3.1403	2.5952	3.4692
H10	2.7626	2.1596	1.1000	2.1590	4.0581	2.5508	3.1051	2.5176	3.0732		1.7611	2.4995	2.5203	3.0779	4.6500
H11	2.7626	2.1596	1.1000	2.1590	4.0581	3.1051	2.5508	3.0732	2.5176	1.7611		2.4995	3.0779	2.5203	4.6500
H12	4.7039	3.4942	2.1789	1.0966	5.8456	4.8780	4.8780	3.7894	3.7894	2.4995	2.4995		1.7742	1.7742	6.6162
H13	4.2113	2.8012	2.1753	1.0972	5.0581	4.4104	4.7546	2.5952	3.1403	2.5203	3.0779	1.7742		1.7724	5.9294
H14	4.2113	2.8012	2.1753	1.0972	5.0581	4.7546	4.4104	3.1403	2.5952	3.0779	2.5203	1.7742	1.7724		5.9294
H15	1.9500	3.2124	4.4626	5.7355	0.9699	2.3285	2.3285	3.4692	3.4692	4.6500	4.6500	6.6162	5.9294	5.9294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.566	C1	C2	H8	108.485
C1	C2	H9	108.485	C1	O5	H15	107.429
C2	C1	O5	107.194	C2	C1	H6	109.950
C2	C1	H7	109.950	C2	C3	C4	112.423
C2	C3	H10	109.482	C2	C3	H11	109.482
C3	C2	H8	110.165	C3	C2	H9	110.165
C3	C4	H12	111.235	C3	C4	H13	110.909
C3	C4	H14	110.909	C4	C3	H10	109.457
C4	C3	H11	109.457	O5	C1	H6	111.047
O5	C1	H7	111.047	H6	C1	H7	107.664
H8	C2	H9	106.784	H10	C3	H11	106.356
H12	C4	H13	107.950	H12	C4	H14	107.950
H13	C4	H14	107.745

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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