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	hartrees
Energy at 0K	-233.373323
Energy at 298.15K	-233.384520
HF Energy	-233.142447
Nuclear repulsion energy	184.810665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3585	13.85
2	A'	3153	2993	38.58
3	A'	3081	2924	49.03
4	A'	3077	2920	16.32
5	A'	3061	2905	26.61
6	A'	3018	2865	52.91
7	A'	1579	1499	2.81
8	A'	1560	1481	4.56
9	A'	1547	1469	0.76
10	A'	1540	1462	0.24
11	A'	1497	1421	9.94
12	A'	1461	1387	1.82
13	A'	1430	1358	3.11
14	A'	1345	1277	20.14
15	A'	1272	1207	49.47
16	A'	1141	1083	0.71
17	A'	1091	1035	26.48
18	A'	1084	1029	60.37
19	A'	1026	974	0.36
20	A'	926	879	13.43
21	A'	444	421	13.38
22	A'	400	380	0.10
23	A'	188	179	2.61
24	A"	3151	2991	62.08
25	A"	3128	2969	40.24
26	A"	3092	2935	7.66
27	A"	3049	2894	56.70
28	A"	1551	1472	6.11
29	A"	1357	1288	0.05
30	A"	1346	1278	1.16
31	A"	1278	1213	0.09
32	A"	1217	1155	2.32
33	A"	977	928	0.09
34	A"	833	791	1.49
35	A"	760	721	1.72
36	A"	292	277	126.22
37	A"	256	243	1.17
38	A"	118	112	1.96
39	A"	112	106	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.341	0.000
C2	0.000	0.339	0.000
C3	-1.161	-0.655	0.000
C4	-2.526	0.033	0.000
O5	2.349	0.683	0.000
H6	1.452	-0.984	0.887
H7	1.452	-0.984	-0.887
H8	-0.061	0.991	0.879
H9	-0.061	0.991	-0.879
H10	-1.083	-1.309	0.878
H11	-1.083	-1.309	-0.878
H12	-3.340	-0.698	0.000
H13	-2.645	0.668	0.883
H14	-2.645	0.668	-0.883
H15	3.213	0.247	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5176	2.5375	3.9005	1.4254	1.1000	1.1000	2.1346	2.1346	2.7677	2.7677	4.7096	4.2204	4.2204	1.9469
C2	1.5176		1.5293	2.5444	2.3735	2.1557	2.1557	1.0959	1.0959	2.1590	2.1590	3.4969	2.8081	2.8081	3.2138
C3	2.5375	1.5293		1.5285	3.7564	2.7793	2.7793	2.1662	2.1662	1.0971	1.0971	2.1785	2.1757	2.1757	4.4661
C4	3.9005	2.5444	1.5285		4.9176	4.2007	4.2007	2.7863	2.7863	2.1571	2.1571	1.0937	1.0944	1.0944	5.7425
O5	1.4254	2.3735	3.7564	4.9176		2.0904	2.0904	2.5838	2.5838	4.0638	4.0638	5.8532	5.0713	5.0713	0.9676
H6	1.1000	2.1557	2.7793	4.2007	2.0904		1.7742	2.4881	3.0513	2.5559	3.1060	4.8813	4.4177	4.7593	2.3244
H7	1.1000	2.1557	2.7793	4.2007	2.0904	1.7742		3.0513	2.4881	3.1060	2.5559	4.8813	4.7593	4.4177	2.3244
H8	2.1346	1.0959	2.1662	2.7863	2.5838	2.4881	3.0513		1.7585	2.5164	3.0691	3.7906	2.6037	3.1443	3.4706
H9	2.1346	1.0959	2.1662	2.7863	2.5838	3.0513	2.4881	1.7585		3.0691	2.5164	3.7906	3.1443	2.6037	3.4706
H10	2.7677	2.1590	1.0971	2.1571	4.0638	2.5559	3.1060	2.5164	3.0691		1.7554	2.4970	2.5196	3.0740	4.6525
H11	2.7677	2.1590	1.0971	2.1571	4.0638	3.1060	2.5559	3.0691	2.5164	1.7554		2.4970	3.0740	2.5196	4.6525
H12	4.7096	3.4969	2.1785	1.0937	5.8532	4.8813	4.8813	3.7906	3.7906	2.4970	2.4970		1.7685	1.7685	6.6198
H13	4.2204	2.8081	2.1757	1.0944	5.0713	4.4177	4.7593	2.6037	3.1443	2.5196	3.0740	1.7685		1.7668	5.9388
H14	4.2204	2.8081	2.1757	1.0944	5.0713	4.7593	4.4177	3.1443	2.6037	3.0740	2.5196	1.7685	1.7668		5.9388
H15	1.9469	3.2138	4.4661	5.7425	0.9676	2.3244	2.3244	3.4706	3.4706	4.6525	4.6525	6.6198	5.9388	5.9388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.783	C1	C2	H8	108.453
C1	C2	H9	108.453	C1	O5	H15	107.343
C2	C1	O5	107.468	C2	C1	H6	109.859
C2	C1	H7	109.859	C2	C3	C4	112.636
C2	C3	H10	109.478	C2	C3	H11	109.478
C3	C2	H8	110.119	C3	C2	H9	110.119
C3	C4	H12	111.286	C3	C4	H13	111.014
C3	C4	H14	111.014	C4	C3	H10	109.390
C4	C3	H11	109.390	O5	C1	H6	111.080
O5	C1	H7	111.080	H6	C1	H7	107.505
H8	C2	H9	106.710	H10	C3	H11	106.268
H12	C4	H13	107.856	H12	C4	H14	107.856
H13	C4	H14	107.655

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.029
2	C	-0.274
3	C	-0.276
4	C	-0.455
5	O	-0.644
6	H	0.122
7	H	0.122
8	H	0.152
9	H	0.152
10	H	0.139
11	H	0.139
12	H	0.149
13	H	0.150
14	H	0.150
15	H	0.401

	x	y	z	Total
	0.291	-1.545	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	8.146	0.090	0.000
y	0.090	6.488	0.000
z	0.000	0.000	6.152

<r²>	187.010
(<r²>)^1/2	13.675

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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