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	hartrees
Energy at 0K	-233.414442
Energy at 298.15K	-233.425627
HF Energy	-233.414442
Nuclear repulsion energy	185.194106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3703	28.33
2	A'	3139	3019	31.27
3	A'	3050	2934	51.26
4	A'	3048	2932	16.89
5	A'	3034	2918	26.92
6	A'	2970	2857	62.52
7	A'	1502	1445	2.94
8	A'	1482	1426	5.26
9	A'	1472	1416	2.14
10	A'	1463	1407	0.20
11	A'	1460	1404	5.23
12	A'	1403	1349	2.62
13	A'	1385	1332	4.92
14	A'	1307	1257	32.22
15	A'	1244	1197	33.49
16	A'	1133	1090	20.34
17	A'	1106	1064	41.04
18	A'	1087	1046	32.81
19	A'	1034	994	0.49
20	A'	917	882	11.17
21	A'	443	426	11.88
22	A'	399	384	0.09
23	A'	183	176	2.21
24	A"	3131	3012	46.76
25	A"	3101	2983	43.11
26	A"	3068	2951	4.80
27	A"	3003	2889	60.56
28	A"	1469	1413	7.35
29	A"	1315	1265	0.12
30	A"	1306	1256	0.60
31	A"	1237	1189	0.07
32	A"	1178	1133	2.31
33	A"	947	911	0.03
34	A"	814	783	1.12
35	A"	750	721	2.96
36	A"	284	273	109.63
37	A"	258	248	1.45
38	A"	118	113	1.71
39	A"	114	110	3.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.335	0.000
C2	0.000	0.335	0.000
C3	-1.160	-0.649	0.000
C4	-2.520	0.034	0.000
O5	2.344	0.675	0.000
H6	1.447	-0.990	0.891
H7	1.447	-0.990	-0.891
H8	-0.061	0.996	0.883
H9	-0.061	0.996	-0.883
H10	-1.081	-1.311	0.881
H11	-1.081	-1.311	-0.881
H12	-3.342	-0.697	0.000
H13	-2.643	0.676	0.888
H14	-2.643	0.676	-0.888
H15	3.206	0.243	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5134	2.5369	3.8944	1.4126	1.1099	1.1099	2.1355	2.1355	2.7699	2.7699	4.7131	4.2204	4.2204	1.9374
C2	1.5134		1.5219	2.5379	2.3689	2.1551	2.1551	1.1042	1.1042	2.1578	2.1578	3.4982	2.8092	2.8092	3.2074
C3	2.5369	1.5219		1.5217	3.7467	2.7762	2.7762	2.1666	2.1666	1.1052	1.1052	2.1823	2.1777	2.1777	4.4568
C4	3.8944	2.5379	1.5217		4.9064	4.1926	4.1926	2.7840	2.7840	2.1583	2.1583	1.1007	1.1021	1.1021	5.7298
O5	1.4126	2.3689	3.7467	4.9064		2.0914	2.0914	2.5823	2.5823	4.0564	4.0564	5.8500	5.0662	5.0662	0.9638
H6	1.1099	2.1551	2.7762	4.1926	2.0914		1.7828	2.4933	3.0602	2.5477	3.1039	4.8799	4.4162	4.7611	2.3263
H7	1.1099	2.1551	2.7762	4.1926	2.0914	1.7828		3.0602	2.4933	3.1039	2.5477	4.8799	4.7611	4.4162	2.3263
H8	2.1355	1.1042	2.1666	2.7840	2.5823	2.4933	3.0602		1.7659	2.5222	3.0781	3.7964	2.6022	3.1475	3.4669
H9	2.1355	1.1042	2.1666	2.7840	2.5823	3.0602	2.4933	1.7659		3.0781	2.5222	3.7964	3.1475	2.6022	3.4669
H10	2.7699	2.1578	1.1052	2.1583	4.0564	2.5477	3.1039	2.5222	3.0781		1.7630	2.5035	2.5276	3.0853	4.6444
H11	2.7699	2.1578	1.1052	2.1583	4.0564	3.1039	2.5477	3.0781	2.5222	1.7630		2.5035	3.0853	2.5276	4.6444
H12	4.7131	3.4982	2.1823	1.1007	5.8500	4.8799	4.8799	3.7964	3.7964	2.5035	2.5035		1.7781	1.7781	6.6155
H13	4.2204	2.8092	2.1777	1.1021	5.0662	4.4162	4.7611	2.6022	3.1475	2.5276	3.0853	1.7781		1.7755	5.9322
H14	4.2204	2.8092	2.1777	1.1021	5.0662	4.7611	4.4162	3.1475	2.6022	3.0853	2.5276	1.7781	1.7755		5.9322
H15	1.9374	3.2074	4.4568	5.7298	0.9638	2.3263	2.3263	3.4669	3.4669	4.6444	4.6444	6.6155	5.9322	5.9322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.397	C1	C2	H8	108.324
C1	C2	H9	108.324	C1	O5	H15	107.735
C2	C1	O5	108.063	C2	C1	H6	109.506
C2	C1	H7	109.506	C2	C3	C4	112.996
C2	C3	H10	109.424	C2	C3	H11	109.424
C3	C2	H8	110.166	C3	C2	H9	110.166
C3	C4	H12	111.647	C3	C4	H13	111.189
C3	C4	H14	111.189	C4	C3	H10	109.472
C4	C3	H11	109.472	O5	C1	H6	111.447
O5	C1	H7	111.447	H6	C1	H7	106.854
H8	C2	H9	106.184	H10	C3	H11	105.800
H12	C4	H13	107.648	H12	C4	H14	107.648
H13	C4	H14	107.316

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.101
2	C	-0.081
3	C	-0.119
4	C	-0.071
5	O	-0.275
6	H	0.018
7	H	0.018
8	H	0.039
9	H	0.039
10	H	0.033
11	H	0.033
12	H	0.037
13	H	0.042
14	H	0.042
15	H	0.143

	x	y	z	Total
	0.383	-1.381	0.000	1.433
CHELPG
AIM
ESP

	x	y	z
x	8.800	0.019	0.000
y	0.019	7.016	0.000
z	0.000	0.000	6.538

<r²>	185.902
(<r²>)^1/2	13.635

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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