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	hartrees
Energy at 0K	-232.328465
Energy at 298.15K	-232.339696
HF Energy	-232.328465
Nuclear repulsion energy	184.184314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3401	0.14
2	A'	3145	3002	30.39
3	A'	3089	2949	27.04
4	A'	3068	2929	21.03
5	A'	3060	2921	19.36
6	A'	3000	2864	46.92
7	A'	1592	1520	2.85
8	A'	1572	1501	9.87
9	A'	1557	1487	3.59
10	A'	1551	1480	0.16
11	A'	1481	1414	2.03
12	A'	1463	1397	7.88
13	A'	1410	1346	3.05
14	A'	1355	1293	19.96
15	A'	1273	1215	44.57
16	A'	1143	1091	1.31
17	A'	1076	1028	0.18
18	A'	1045	998	62.75
19	A'	1008	963	0.86
20	A'	923	881	23.93
21	A'	430	411	15.41
22	A'	405	387	0.20
23	A'	183	175	3.90
24	A"	3148	3005	70.90
25	A"	3136	2993	1.13
26	A"	3093	2952	3.96
27	A"	3030	2892	60.74
28	A"	1568	1497	10.49
29	A"	1371	1308	0.03
30	A"	1363	1302	2.06
31	A"	1278	1220	0.31
32	A"	1198	1143	1.58
33	A"	999	953	0.02
34	A"	853	814	1.56
35	A"	770	735	5.38
36	A"	302	288	144.54
37	A"	250	238	0.87
38	A"	119	113	7.52
39	A"	114	109	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.363	0.000
C2	0.000	0.335	0.000
C3	-1.166	-0.662	0.000
C4	-2.527	0.051	0.000
O5	2.352	0.692	0.000
H6	1.431	-1.008	0.889
H7	1.431	-1.008	-0.889
H8	-0.052	0.981	0.884
H9	-0.052	0.981	-0.884
H10	-1.092	-1.310	0.883
H11	-1.092	-1.310	-0.883
H12	-3.351	-0.670	0.000
H13	-2.627	0.687	0.887
H14	-2.627	0.687	-0.887
H15	3.246	0.268	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5234	2.5384	3.9036	1.4517	1.1014	1.1014	2.1359	2.1359	2.7684	2.7684	4.7157	4.2113	4.2113	1.9945
C2	1.5234		1.5340	2.5431	2.3793	2.1542	2.1542	1.0958	1.0958	2.1627	2.1627	3.4986	2.7944	2.7944	3.2471
C3	2.5384	1.5340		1.5363	3.7699	2.7670	2.7670	2.1727	2.1727	1.0980	1.0980	2.1851	2.1764	2.1764	4.5097
C4	3.9036	2.5431	1.5363		4.9214	4.1927	4.1927	2.7882	2.7882	2.1657	2.1657	1.0948	1.0955	1.0955	5.7778
O5	1.4517	2.3793	3.7699	4.9214		2.1279	2.1279	2.5775	2.5775	4.0806	4.0806	5.8639	5.0573	5.0573	0.9892
H6	1.1014	2.1542	2.7670	4.1927	2.1279		1.7788	2.4802	3.0488	2.5413	3.0985	4.8759	4.3970	4.7422	2.3908
H7	1.1014	2.1542	2.7670	4.1927	2.1279	1.7788		3.0488	2.4802	3.0985	2.5413	4.8759	4.7422	4.3970	2.3908
H8	2.1359	1.0958	2.1727	2.7882	2.5775	2.4802	3.0488		1.7674	2.5156	3.0742	3.7938	2.5917	3.1386	3.4879
H9	2.1359	1.0958	2.1727	2.7882	2.5775	3.0488	2.4802	1.7674		3.0742	2.5156	3.7938	3.1386	2.5917	3.4879
H10	2.7684	2.1627	1.0980	2.1657	4.0806	2.5413	3.0985	2.5156	3.0742		1.7668	2.5085	2.5176	3.0776	4.7007
H11	2.7684	2.1627	1.0980	2.1657	4.0806	3.0985	2.5413	3.0742	2.5156	1.7668		2.5085	3.0776	2.5176	4.7007
H12	4.7157	3.4986	2.1851	1.0948	5.8639	4.8759	4.8759	3.7938	3.7938	2.5085	2.5085		1.7751	1.7751	6.6641
H13	4.2113	2.7944	2.1764	1.0955	5.0573	4.3970	4.7422	2.5917	3.1386	2.5176	3.0776	1.7751		1.7733	5.9543
H14	4.2113	2.7944	2.1764	1.0955	5.0573	4.7422	4.3970	3.1386	2.5917	3.0776	2.5176	1.7751	1.7733		5.9543
H15	1.9945	3.2471	4.5097	5.7778	0.9892	2.3908	2.3908	3.4879	3.4879	4.7007	4.7007	6.6641	5.9543	5.9543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.249	C1	C2	H8	108.160
C1	C2	H9	108.160	C1	O5	H15	108.102
C2	C1	O5	106.188	C2	C1	H6	109.260
C2	C1	H7	109.260	C2	C3	C4	111.850
C2	C3	H10	109.397	C2	C3	H11	109.397
C3	C2	H8	110.309	C3	C2	H9	110.309
C3	C4	H12	111.191	C3	C4	H13	110.458
C3	C4	H14	110.458	C4	C3	H10	109.471
C4	C3	H11	109.471	O5	C1	H6	112.188
O5	C1	H7	112.188	H6	C1	H7	107.709
H8	C2	H9	107.498	H10	C3	H11	107.140
H12	C4	H13	108.282	H12	C4	H14	108.282
H13	C4	H14	108.072

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

using model chemistry: mPW1PW91/3-21G

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	-0.170
2	C	-0.432
3	C	-0.452
4	C	-0.620
5	O	-0.575
6	H	0.190
7	H	0.190
8	H	0.229
9	H	0.229
10	H	0.213
11	H	0.213
12	H	0.211
13	H	0.213
14	H	0.213
15	H	0.349

	x	y	z	Total
	0.376	-1.630	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	7.909	0.106	0.000
y	0.106	6.134	0.000
z	0.000	0.000	5.751

<r²>	186.775
(<r²>)^1/2	13.667

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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