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	hartrees
Energy at 0K	-233.360188
Energy at 298.15K	-233.371212
HF Energy	-233.360188
Nuclear repulsion energy	183.953430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3668	7.27
2	A'	3061	3019	33.34
3	A'	2980	2939	49.60
4	A'	2976	2935	22.38
5	A'	2960	2919	18.87
6	A'	2886	2847	63.87
7	A'	1492	1471	3.23
8	A'	1474	1454	4.86
9	A'	1461	1441	0.64
10	A'	1453	1433	0.10
11	A'	1420	1401	8.16
12	A'	1376	1357	2.08
13	A'	1353	1334	4.71
14	A'	1277	1260	23.71
15	A'	1215	1198	35.00
16	A'	1094	1079	6.40
17	A'	1057	1043	16.23
18	A'	1039	1025	67.89
19	A'	993	979	1.07
20	A'	889	877	14.39
21	A'	428	422	12.14
22	A'	387	381	0.11
23	A'	180	177	2.20
24	A"	3056	3014	49.26
25	A"	3026	2985	40.05
26	A"	2993	2952	5.22
27	A"	2913	2873	64.82
28	A"	1465	1445	6.52
29	A"	1290	1272	0.05
30	A"	1277	1260	1.28
31	A"	1211	1194	0.00
32	A"	1153	1138	1.78
33	A"	930	917	0.01
34	A"	795	784	1.28
35	A"	730	720	3.15
36	A"	279	275	113.29
37	A"	250	247	1.34
38	A"	113	112	4.63
39	A"	112	110	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-0.342	0.000
C2	0.000	0.339	0.000
C3	-1.171	-0.652	0.000
C4	-2.539	0.041	0.000
O5	2.367	0.677	0.000
H6	1.450	-1.000	0.893
H7	1.450	-1.000	-0.893
H8	-0.060	0.999	0.885
H9	-0.060	0.999	-0.885
H10	-1.093	-1.314	0.883
H11	-1.093	-1.314	-0.883
H12	-3.363	-0.691	0.000
H13	-2.660	0.682	0.889
H14	-2.660	0.682	-0.889
H15	3.230	0.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5249	2.5543	3.9218	1.4291	1.1126	1.1126	2.1473	2.1473	2.7862	2.7862	4.7402	4.2470	4.2470	1.9504
C2	1.5249		1.5339	2.5562	2.3905	2.1664	2.1664	1.1055	1.1055	2.1694	2.1694	3.5172	2.8258	2.8258	3.2320
C3	2.5543	1.5339		1.5327	3.7788	2.7910	2.7910	2.1773	2.1773	1.1066	1.1066	2.1922	2.1880	2.1880	4.4879
C4	3.9218	2.5562	1.5327		4.9464	4.2179	4.2179	2.8007	2.8007	2.1688	2.1688	1.1021	1.1032	1.1032	5.7717
O5	1.4291	2.3905	3.7788	4.9464		2.1090	2.1090	2.6033	2.6033	4.0878	4.0878	5.8905	5.1049	5.1049	0.9737
H6	1.1126	2.1664	2.7910	4.2179	2.1090		1.7867	2.5051	3.0721	2.5625	3.1181	4.9049	4.4412	4.7855	2.3388
H7	1.1126	2.1664	2.7910	4.2179	2.1090	1.7867		3.0721	2.5051	3.1181	2.5625	4.9049	4.7855	4.4412	2.3388
H8	2.1473	1.1055	2.1773	2.8007	2.6033	2.5051	3.0721		1.7701	2.5326	3.0888	3.8140	2.6191	3.1635	3.4937
H9	2.1473	1.1055	2.1773	2.8007	2.6033	3.0721	2.5051	1.7701		3.0888	2.5326	3.8140	3.1635	2.6191	3.4937
H10	2.7862	2.1694	1.1066	2.1688	4.0878	2.5625	3.1181	2.5326	3.0888		1.7665	2.5140	2.5376	3.0953	4.6735
H11	2.7862	2.1694	1.1066	2.1688	4.0878	3.1181	2.5625	3.0888	2.5326	1.7665		2.5140	3.0953	2.5376	4.6735
H12	4.7402	3.5172	2.1922	1.1021	5.8905	4.9049	4.9049	3.8140	3.8140	2.5140	2.5140		1.7806	1.7806	6.6565
H13	4.2470	2.8258	2.1880	1.1032	5.1049	4.4412	4.7855	2.6191	3.1635	2.5376	3.0953	1.7806		1.7783	5.9744
H14	4.2470	2.8258	2.1880	1.1032	5.1049	4.7855	4.4412	3.1635	2.6191	3.0953	2.5376	1.7806	1.7783		5.9744
H15	1.9504	3.2320	4.4879	5.7717	0.9737	2.3388	2.3388	3.4937	3.4937	4.6735	4.6735	6.6565	5.9744	5.9744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.241	C1	C2	H8	108.384
C1	C2	H9	108.384	C1	O5	H15	107.004
C2	C1	O5	108.003	C2	C1	H6	109.449
C2	C1	H7	109.449	C2	C3	C4	112.931
C2	C3	H10	109.423	C2	C3	H11	109.423
C3	C2	H8	110.104	C3	C2	H9	110.104
C3	C4	H12	111.564	C3	C4	H13	111.159
C3	C4	H14	111.159	C4	C3	H10	109.455
C4	C3	H11	109.455	O5	C1	H6	111.547
O5	C1	H7	111.547	H6	C1	H7	106.825
H8	C2	H9	106.369	H10	C3	H11	105.911
H12	C4	H13	107.681	H12	C4	H14	107.681
H13	C4	H14	107.401

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

using model chemistry: PBEPBE/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	0.002
2	C	-0.211
3	C	-0.219
4	C	-0.365
5	O	-0.512
6	H	0.090
7	H	0.090
8	H	0.121
9	H	0.121
10	H	0.111
11	H	0.111
12	H	0.117
13	H	0.121
14	H	0.121
15	H	0.303

	x	y	z	Total
	0.321	-1.384	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	8.836	0.084	0.000
y	0.084	6.874	0.000
z	0.000	0.000	6.451

<r²>	188.219
(<r²>)^1/2	13.719

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

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

States and conformations

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