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	hartrees
Energy at 0K	-43.793640
Energy at 298.15K	-43.804632
HF Energy	-43.356479
Nuclear repulsion energy	105.175889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3553	5.60
2	A'	3128	3023	71.59
3	A'	3057	2954	46.22
4	A'	3031	2929	50.68
5	A'	3025	2923	79.17
6	A'	3018	2917	41.24
7	A'	1548	1496	1.98
8	A'	1534	1483	7.54
9	A'	1525	1474	0.53
10	A'	1520	1469	0.35
11	A'	1462	1413	9.13
12	A'	1450	1401	5.64
13	A'	1422	1374	0.31
14	A'	1335	1290	3.33
15	A'	1242	1200	45.19
16	A'	1121	1083	0.74
17	A'	1081	1044	8.12
18	A'	1028	993	39.76
19	A'	960	927	27.21
20	A'	904	873	25.28
21	A'	416	402	18.10
22	A'	388	375	0.23
23	A'	177	171	4.43
24	A"	3138	3032	186.16
25	A"	3126	3021	6.87
26	A"	3086	2982	17.90
27	A"	3084	2980	45.96
28	A"	1528	1477	8.05
29	A"	1340	1295	0.00
30	A"	1329	1285	2.01
31	A"	1264	1222	0.09
32	A"	1180	1141	2.19
33	A"	975	942	0.02
34	A"	838	810	0.69
35	A"	760	735	3.96
36	A"	262	253	172.71
37	A"	226	218	2.54
38	A"	109	105	2.60
39	A"	95	92	11.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-0.383	0.000
C2	0.000	0.343	0.000
C3	-1.203	-0.668	0.000
C4	-2.590	0.069	0.000
O5	2.425	0.685	0.000
H6	1.482	-1.021	0.907
H7	1.482	-1.021	-0.907
H8	-0.055	0.996	0.899
H9	-0.055	0.996	-0.899
H10	-1.132	-1.326	0.897
H11	-1.132	-1.326	-0.897
H12	-3.431	-0.658	0.000
H13	-2.688	0.715	0.900
H14	-2.688	0.715	-0.900
H15	3.328	0.284	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5539	2.5925	3.9898	1.4994	1.1143	1.1143	2.1803	2.1803	2.8233	2.8233	4.8127	4.3030	4.3030	2.0652
C2	1.5539		1.5711	2.6045	2.4494	2.2091	2.2091	1.1126	1.1126	2.2069	2.2069	3.5739	2.8590	2.8590	3.3288
C3	2.5925	1.5711		1.5709	3.8725	2.8564	2.8564	2.2124	2.2124	1.1152	1.1152	2.2281	2.2201	2.2201	4.6301
C4	3.9898	2.6045	1.5709		5.0532	4.3124	4.3124	2.8448	2.8448	2.2090	2.2090	1.1115	1.1120	1.1120	5.9223
O5	1.4994	2.4494	3.8725	5.0532		2.1505	2.1505	2.6565	2.6565	4.1837	4.1837	6.0084	5.1920	5.1920	0.9882
H6	1.1143	2.2091	2.8564	4.3124	2.1505		1.8148	2.5366	3.1138	2.6317	3.1910	5.0097	4.5175	4.8655	2.4359
H7	1.1143	2.2091	2.8564	4.3124	2.1505	1.8148		3.1138	2.5366	3.1910	2.6317	5.0097	4.8655	4.5175	2.4359
H8	2.1803	1.1126	2.2124	2.8448	2.6565	2.5366	3.1138		1.7970	2.5600	3.1270	3.8652	2.6478	3.2006	3.5725
H9	2.1803	1.1126	2.2124	2.8448	2.6565	3.1138	2.5366	1.7970		3.1270	2.5600	3.8652	3.2006	2.6478	3.5725
H10	2.8233	2.2069	1.1152	2.2090	4.1837	2.6317	3.1910	2.5600	3.1270		1.7946	2.5573	2.5673	3.1337	4.8257
H11	2.8233	2.2069	1.1152	2.2090	4.1837	3.1910	2.6317	3.1270	2.5600	1.7946		2.5573	3.1337	2.5673	4.8257
H12	4.8127	3.5739	2.2281	1.1115	6.0084	5.0097	5.0097	3.8652	3.8652	2.5573	2.5573		1.8019	1.8019	6.8246
H13	4.3030	2.8590	2.2201	1.1120	5.1920	4.5175	4.8655	2.6478	3.2006	2.5673	3.1337	1.8019		1.7994	6.0985
H14	4.3030	2.8590	2.2201	1.1120	5.1920	4.8655	4.5175	3.2006	2.6478	3.1337	2.5673	1.8019	1.7994		6.0985
H15	2.0652	3.3288	4.6301	5.9223	0.9882	2.4359	2.4359	3.5725	3.5725	4.8257	4.8257	6.8246	6.0985	6.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.113	C1	C2	H8	108.570
C1	C2	H9	108.570	C1	O5	H15	110.552
C2	C1	O5	106.675	C2	C1	H6	110.697
C2	C1	H7	110.697	C2	C3	C4	111.981
C2	C3	H10	109.309	C2	C3	H11	109.309
C3	C2	H8	109.878	C3	C2	H9	109.878
C3	C4	H12	111.176	C3	C4	H13	110.515
C3	C4	H14	110.515	C4	C3	H10	109.485
C4	C3	H11	109.485	O5	C1	H6	109.856
O5	C1	H7	109.856	H6	C1	H7	109.038
H8	C2	H9	107.717	H10	C3	H11	107.149
H12	C4	H13	108.265	H12	C4	H14	108.265
H13	C4	H14	108.003

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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