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	hartrees
Energy at 0K	-232.947276
Energy at 298.15K	-232.958497
HF Energy	-232.165968
Nuclear repulsion energy	184.713654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3666	29.39
2	A'	3185	3027	28.47
3	A'	3090	2936	37.27
4	A'	3084	2931	20.01
5	A'	3075	2923	26.98
6	A'	3025	2875	56.33
7	A'	1531	1455	2.68
8	A'	1508	1433	4.56
9	A'	1497	1423	2.08
10	A'	1488	1414	0.10
11	A'	1476	1403	7.00
12	A'	1417	1347	1.50
13	A'	1396	1327	4.04
14	A'	1312	1247	31.32
15	A'	1256	1193	29.48
16	A'	1137	1081	7.43
17	A'	1107	1053	25.95
18	A'	1096	1041	53.09
19	A'	1041	989	0.42
20	A'	923	877	9.98
21	A'	443	421	12.27
22	A'	399	379	0.12
23	A'	183	174	2.37
24	A"	3182	3025	40.77
25	A"	3154	2998	39.63
26	A"	3124	2969	5.10
27	A"	3071	2919	54.91
28	A"	1500	1425	6.70
29	A"	1327	1261	0.26
30	A"	1321	1256	0.51
31	A"	1253	1191	0.28
32	A"	1195	1136	2.37
33	A"	955	908	0.13
34	A"	821	780	1.25
35	A"	754	717	1.66
36	A"	288	273	108.19
37	A"	264	251	2.66
38	A"	120	114	1.22
39	A"	113	108	4.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-0.344	0.000
C2	0.000	0.338	0.000
C3	-1.164	-0.652	0.000
C4	-2.525	0.046	0.000
O5	2.352	0.672	0.000
H6	1.443	-0.996	0.893
H7	1.443	-0.996	-0.893
H8	-0.060	0.994	0.886
H9	-0.060	0.994	-0.886
H10	-1.087	-1.310	0.885
H11	-1.087	-1.310	-0.885
H12	-3.353	-0.681	0.000
H13	-2.637	0.687	0.890
H14	-2.637	0.687	-0.890
H15	3.208	0.224	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5192	2.5409	3.9024	1.4219	1.1090	1.1090	2.1414	2.1414	2.7737	2.7737	4.7228	4.2202	4.2202	1.9350
C2	1.5192		1.5284	2.5421	2.3761	2.1585	2.1585	1.1044	1.1044	2.1636	2.1636	3.5045	2.8047	2.8047	3.2097
C3	2.5409	1.5284		1.5291	3.7580	2.7776	2.7776	2.1715	2.1715	1.1054	1.1054	2.1888	2.1798	2.1798	4.4589
C4	3.9024	2.5421	1.5291		4.9178	4.1988	4.1988	2.7862	2.7862	2.1654	2.1654	1.1014	1.1024	1.1024	5.7357
O5	1.4219	2.3761	3.7580	4.9178		2.0993	2.0993	2.5902	2.5902	4.0673	4.0673	5.8639	5.0681	5.0681	0.9656
H6	1.1090	2.1585	2.7776	4.1988	2.0993		1.7856	2.4942	3.0636	2.5496	3.1080	4.8888	4.4134	4.7598	2.3234
H7	1.1090	2.1585	2.7776	4.1988	2.0993	1.7856		3.0636	2.4942	3.1080	2.5496	4.8888	4.7598	4.4134	2.3234
H8	2.1414	1.1044	2.1715	2.7862	2.5902	2.4942	3.0636		1.7722	2.5232	3.0825	3.7996	2.5952	3.1446	3.4723
H9	2.1414	1.1044	2.1715	2.7862	2.5902	3.0636	2.4942	1.7722		3.0825	2.5232	3.7996	3.1446	2.5952	3.4723
H10	2.7737	2.1636	1.1054	2.1654	4.0673	2.5496	3.1080	2.5232	3.0825		1.7692	2.5127	2.5278	3.0884	4.6454
H11	2.7737	2.1636	1.1054	2.1654	4.0673	3.1080	2.5496	3.0825	2.5232	1.7692		2.5127	3.0884	2.5278	4.6454
H12	4.7228	3.5045	2.1888	1.1014	5.8639	4.8888	4.8888	3.7996	3.7996	2.5127	2.5127		1.7819	1.7819	6.6228
H13	4.2202	2.8047	2.1798	1.1024	5.0681	4.4134	4.7598	2.5952	3.1446	2.5278	3.0884	1.7819		1.7796	5.9300
H14	4.2202	2.8047	2.1798	1.1024	5.0681	4.7598	4.4134	3.1446	2.5952	3.0884	2.5278	1.7819	1.7796		5.9300
H15	1.9350	3.2097	4.4589	5.7357	0.9656	2.3234	2.3234	3.4723	3.4723	4.6454	4.6454	6.6228	5.9300	5.9300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.967	C1	C2	H8	108.377
C1	C2	H9	108.377	C1	O5	H15	106.719
C2	C1	O5	107.732	C2	C1	H6	109.437
C2	C1	H7	109.437	C2	C3	C4	112.495
C2	C3	H10	109.414	C2	C3	H11	109.414
C3	C2	H8	110.096	C3	C2	H9	110.096
C3	C4	H12	111.595	C3	C4	H13	110.817
C3	C4	H14	110.817	C4	C3	H10	109.510
C4	C3	H11	109.510	O5	C1	H6	111.491
O5	C1	H7	111.491	H6	C1	H7	107.234
H8	C2	H9	106.710	H10	C3	H11	106.306
H12	C4	H13	107.911	H12	C4	H14	107.911
H13	C4	H14	107.633

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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