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	hartrees
Energy at 0K	-233.426989
Energy at 298.15K
HF Energy	-233.426989
Nuclear repulsion energy	185.188530

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-0.346	0.000
C2	0.000	0.340	0.000
C3	-1.166	-0.643	0.000
C4	-2.523	0.052	0.000
O5	2.357	0.654	0.000
H6	1.441	-0.990	0.889
H7	1.441	-0.990	-0.889
H8	-0.059	0.994	0.880
H9	-0.059	0.994	-0.880
H10	-1.093	-1.299	0.878
H11	-1.093	-1.299	-0.878
H12	-3.345	-0.671	0.000
H13	-2.640	0.690	0.884
H14	-2.640	0.690	-0.884
H15	3.221	0.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5147	2.5340	3.8937	1.4191	1.1015	1.1015	2.1342	2.1342	2.7652	2.7652	4.7062	4.2160	4.2160	1.9573
C2	1.5147		1.5250	2.5392	2.3780	2.1530	2.1530	1.0977	1.0977	2.1566	2.1566	3.4940	2.8056	2.8056	3.2225
C3	2.5340	1.5250		1.5242	3.7544	2.7762	2.7762	2.1632	2.1632	1.0987	1.0987	2.1786	2.1741	2.1741	4.4731
C4	3.8937	2.5392	1.5242		4.9170	4.1937	4.1937	2.7809	2.7809	2.1548	2.1548	1.0946	1.0957	1.0957	5.7463
O5	1.4191	2.3780	3.7544	4.9170		2.0818	2.0818	2.5933	2.5933	4.0602	4.0602	5.8537	5.0746	5.0746	0.9616
H6	1.1015	2.1530	2.7762	4.1937	2.0818		1.7780	2.4870	3.0517	2.5519	3.1038	4.8776	4.4127	4.7554	2.3346
H7	1.1015	2.1530	2.7762	4.1937	2.0818	1.7780		3.0517	2.4870	3.1038	2.5519	4.8776	4.7554	4.4127	2.3346
H8	2.1342	1.0977	2.1632	2.7809	2.5933	2.4870	3.0517		1.7592	2.5154	3.0686	3.7873	2.5990	3.1407	3.4799
H9	2.1342	1.0977	2.1632	2.7809	2.5933	3.0517	2.4870	1.7592		3.0686	2.5154	3.7873	3.1407	2.5990	3.4799
H10	2.7652	2.1566	1.0987	2.1548	4.0602	2.5519	3.1038	2.5154	3.0686		1.7559	2.4976	2.5198	3.0745	4.6599
H11	2.7652	2.1566	1.0987	2.1548	4.0602	3.1038	2.5519	3.0686	2.5154	1.7559		2.4976	3.0745	2.5198	4.6599
H12	4.7062	3.4940	2.1786	1.0946	5.8537	4.8776	4.8776	3.7873	3.7873	2.4976	2.4976		1.7687	1.7687	6.6270
H13	4.2160	2.8056	2.1741	1.0957	5.0746	4.4127	4.7554	2.5990	3.1407	2.5198	3.0745	1.7687		1.7672	5.9444
H14	4.2160	2.8056	2.1741	1.0957	5.0746	4.7554	4.4127	3.1407	2.5990	3.0745	2.5198	1.7687	1.7672		5.9444
H15	1.9573	3.2225	4.4731	5.7463	0.9616	2.3346	2.3346	3.4799	3.4799	4.6599	4.6599	6.6270	5.9444	5.9444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.949	C1	C2	H8	108.511
C1	C2	H9	108.511	C1	O5	H15	109.094
C2	C1	O5	108.258	C2	C1	H6	109.753
C2	C1	H7	109.753	C2	C3	C4	112.759
C2	C3	H10	109.487	C2	C3	H11	109.487
C3	C2	H8	110.065	C3	C2	H9	110.065
C3	C4	H12	111.531	C3	C4	H13	111.109
C3	C4	H14	111.109	C4	C3	H10	109.404
C4	C3	H11	109.404	O5	C1	H6	110.729
O5	C1	H7	110.729	H6	C1	H7	107.615
H8	C2	H9	106.517	H10	C3	H11	106.079
H12	C4	H13	107.708	H12	C4	H14	107.708
H13	C4	H14	107.491

Number	Element	Mulliken
1	C	-0.153
2	C	-0.306
3	C	-0.204
4	C	-0.593
5	O	-0.532
6	H	0.139
7	H	0.139
8	H	0.173
9	H	0.173
10	H	0.158
11	H	0.158
12	H	0.164
13	H	0.165
14	H	0.165
15	H	0.352

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

using model chemistry: HSEh1PBE/6-31+G**

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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	x	y	z	Total
	0.180	-1.693	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	9.064	0.087	0.000
y	0.087	7.510	0.000
z	0.000	0.000	6.941

<r²>	186.657
(<r²>)^1/2	13.662

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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