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	hartrees
Energy at 0K	-230.861698
Energy at 298.15K	-230.873146
HF Energy	-230.861698
Nuclear repulsion energy	184.634915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3504	8.34
2	A'	3254	2947	45.48
3	A'	3223	2918	26.99
4	A'	3195	2893	13.31
5	A'	3190	2889	46.69
6	A'	3172	2872	33.56
7	A'	1707	1546	2.65
8	A'	1677	1518	7.85
9	A'	1664	1507	2.87
10	A'	1658	1501	0.20
11	A'	1589	1439	5.30
12	A'	1575	1426	6.31
13	A'	1516	1373	1.62
14	A'	1454	1317	13.10
15	A'	1341	1215	71.39
16	A'	1211	1097	0.59
17	A'	1120	1014	62.56
18	A'	1096	993	6.56
19	A'	1032	935	5.09
20	A'	958	868	20.06
21	A'	455	412	17.30
22	A'	423	383	0.37
23	A'	198	179	4.69
24	A"	3272	2963	91.13
25	A"	3252	2945	10.54
26	A"	3214	2911	5.91
27	A"	3197	2895	52.63
28	A"	1673	1515	8.14
29	A"	1464	1325	0.01
30	A"	1460	1323	1.61
31	A"	1374	1244	0.11
32	A"	1291	1169	3.79
33	A"	1064	964	0.05
34	A"	905	819	1.98
35	A"	814	738	3.12
36	A"	294	267	166.83
37	A"	262	237	1.27
38	A"	128	116	6.67
39	A"	120	108	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.358	0.000
C2	0.000	0.337	0.000
C3	-1.167	-0.665	0.000
C4	-2.534	0.046	0.000
O5	2.354	0.685	0.000
H6	1.449	-0.989	0.879
H7	1.449	-0.989	-0.879
H8	-0.053	0.976	0.874
H9	-0.053	0.976	-0.874
H10	-1.095	-1.305	0.874
H11	-1.095	-1.305	-0.874
H12	-3.347	-0.672	0.000
H13	-2.636	0.674	0.878
H14	-2.636	0.674	-0.878
H15	3.245	0.312	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5249	2.5427	3.9122	1.4433	1.0861	1.0861	2.1287	2.1287	2.7700	2.7700	4.7142	4.2172	4.2172	2.0031
C2	1.5249		1.5382	2.5508	2.3799	2.1524	2.1524	1.0838	1.0838	2.1587	2.1587	3.4955	2.7992	2.7992	3.2450
C3	2.5427	1.5382		1.5406	3.7713	2.7793	2.7793	2.1671	2.1671	1.0862	1.0862	2.1795	2.1731	2.1731	4.5187
C4	3.9122	2.5508	1.5406		4.9301	4.2086	4.2086	2.7902	2.7902	2.1589	2.1589	1.0843	1.0847	1.0847	5.7852
O5	1.4433	2.3799	3.7713	4.9301		2.0964	2.0964	2.5775	2.5775	4.0770	4.0770	5.8603	5.0674	5.0674	0.9658
H6	1.0861	2.1524	2.7793	4.2086	2.0964		1.7588	2.4730	3.0317	2.5638	3.1062	4.8862	4.4112	4.7485	2.3850
H7	1.0861	2.1524	2.7793	4.2086	2.0964	1.7588		3.0317	2.4730	3.1062	2.5638	4.8862	4.7485	4.4112	2.3850
H8	2.1287	1.0838	2.1671	2.7902	2.5775	2.4730	3.0317		1.7485	2.5072	3.0568	3.7852	2.6010	3.1364	3.4758
H9	2.1287	1.0838	2.1671	2.7902	2.5775	3.0317	2.4730	1.7485		3.0568	2.5072	3.7852	3.1364	2.6010	3.4758
H10	2.7700	2.1587	1.0862	2.1589	4.0770	2.5638	3.1062	2.5072	3.0568		1.7488	2.4970	2.5086	3.0602	4.7129
H11	2.7700	2.1587	1.0862	2.1589	4.0770	3.1062	2.5638	3.0568	2.5072	1.7488		2.4970	3.0602	2.5086	4.7129
H12	4.7142	3.4955	2.1795	1.0843	5.8603	4.8862	4.8862	3.7852	3.7852	2.4970	2.4970		1.7575	1.7575	6.6645
H13	4.2172	2.7992	2.1731	1.0847	5.0674	4.4112	4.7485	2.6010	3.1364	2.5086	3.0602	1.7575		1.7567	5.9576
H14	4.2172	2.7992	2.1731	1.0847	5.0674	4.7485	4.4112	3.1364	2.6010	3.0602	2.5086	1.7575	1.7567		5.9576
H15	2.0031	3.2450	4.5187	5.7852	0.9658	2.3850	2.3850	3.4758	3.4758	4.7129	4.7129	6.6645	5.9576	5.9576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.222	C1	C2	H8	108.182
C1	C2	H9	108.182	C1	O5	H15	110.940
C2	C1	O5	106.572	C2	C1	H6	109.903
C2	C1	H7	109.903	C2	C3	C4	111.892
C2	C3	H10	109.480	C2	C3	H11	109.480
C3	C2	H8	110.280	C3	C2	H9	110.280
C3	C4	H12	111.064	C3	C4	H13	110.532
C3	C4	H14	110.532	C4	C3	H10	109.322
C4	C3	H11	109.322	O5	C1	H6	111.167
O5	C1	H7	111.167	H6	C1	H7	108.130
H8	C2	H9	107.545	H10	C3	H11	107.230
H12	C4	H13	108.238	H12	C4	H14	108.238
H13	C4	H14	108.139

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

using model chemistry: HF/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	-0.064
2	C	-0.423
3	C	-0.441
4	C	-0.578
5	O	-0.683
6	H	0.180
7	H	0.180
8	H	0.224
9	H	0.224
10	H	0.204
11	H	0.204
12	H	0.200
13	H	0.201
14	H	0.201
15	H	0.373

	x	y	z	Total
	0.290	-1.848	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	7.550	0.100	0.000
y	0.100	5.906	0.000
z	0.000	0.000	5.628

<r²>	187.462
(<r²>)^1/2	13.692

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

using model chemistry: HF/3-21G

States and conformations

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