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	hartrees
Energy at 0K	-233.031288
Energy at 298.15K	-233.042444
HF Energy	-232.165241
Nuclear repulsion energy	184.116417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3837	3703
2	A'	3140	3030
3	A'	3052	2946
4	A'	3049	2943
5	A'	3036	2930
6	A'	2985	2881
7	A'	1524	1470
8	A'	1502	1449
9	A'	1490	1438
10	A'	1482	1430
11	A'	1473	1421
12	A'	1415	1365
13	A'	1394	1345
14	A'	1312	1266
15	A'	1250	1206
16	A'	1126	1087
17	A'	1093	1055
18	A'	1086	1048
19	A'	1027	991
20	A'	913	881
21	A'	438	423
22	A'	396	382
23	A'	180	174
24	A"	3137	3028
25	A"	3110	3001
26	A"	3077	2970
27	A"	3024	2918
28	A"	1492	1440
29	A"	1318	1272
30	A"	1310	1265
31	A"	1245	1202
32	A"	1189	1147
33	A"	948	914
34	A"	813	784
35	A"	745	719
36	A"	282	272
37	A"	257	248
38	A"	116	112
39	A"	109	105

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-0.342	0.000
C2	0.000	0.340	0.000
C3	-1.167	-0.656	0.000
C4	-2.535	0.040	0.000
O5	2.358	0.679	0.000
H6	1.452	-0.996	0.896
H7	1.452	-0.996	-0.896
H8	-0.061	0.998	0.889
H9	-0.061	0.998	-0.889
H10	-1.088	-1.316	0.887
H11	-1.088	-1.316	-0.887
H12	-3.362	-0.693	0.000
H13	-2.649	0.683	0.893
H14	-2.649	0.683	-0.893
H15	3.215	0.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5247	2.5501	3.9171	1.4256	1.1127	1.1127	2.1487	2.1487	2.7831	2.7831	4.7383	4.2369	4.2369	1.9375
C2	1.5247		1.5340	2.5523	2.3827	2.1670	2.1670	1.1077	1.1077	2.1709	2.1709	3.5166	2.8166	2.8166	3.2164
C3	2.5501	1.5340		1.5345	3.7697	2.7889	2.7889	2.1790	2.1790	1.1089	1.1089	2.1949	2.1876	2.1876	4.4704
C4	3.9171	2.5523	1.5345		4.9346	4.2154	4.2154	2.7974	2.7974	2.1726	2.1726	1.1049	1.1059	1.1059	5.7524
O5	1.4256	2.3827	3.7697	4.9346		2.1049	2.1049	2.5974	2.5974	4.0798	4.0798	5.8823	5.0867	5.0867	0.9664
H6	1.1127	2.1670	2.7889	4.2154	2.1049		1.7915	2.5035	3.0744	2.5599	3.1196	4.9057	4.4317	4.7789	2.3269
H7	1.1127	2.1670	2.7889	4.2154	2.1049	1.7915		3.0744	2.5035	3.1196	2.5599	4.9057	4.7789	4.4317	2.3269
H8	2.1487	1.1077	2.1790	2.7974	2.5974	2.5035	3.0744		1.7777	2.5317	3.0926	3.8133	2.6072	3.1578	3.4799
H9	2.1487	1.1077	2.1790	2.7974	2.5974	3.0744	2.5035	1.7777		3.0926	2.5317	3.8133	3.1578	2.6072	3.4799
H10	2.7831	2.1709	1.1089	2.1726	4.0798	2.5599	3.1196	2.5317	3.0926		1.7745	2.5192	2.5365	3.0987	4.6573
H11	2.7831	2.1709	1.1089	2.1726	4.0798	3.1196	2.5599	3.0926	2.5317	1.7745		2.5192	3.0987	2.5365	4.6573
H12	4.7383	3.5166	2.1949	1.1049	5.8823	4.9057	4.9057	3.8133	3.8133	2.5192	2.5192		1.7877	1.7877	6.6407
H13	4.2369	2.8166	2.1876	1.1059	5.0867	4.4317	4.7789	2.6072	3.1578	2.5365	3.0987	1.7877		1.7855	5.9486
H14	4.2369	2.8166	2.1876	1.1059	5.0867	4.7789	4.4317	3.1578	2.6072	3.0987	2.5365	1.7877	1.7855		5.9486
H15	1.9375	3.2164	4.4704	5.7524	0.9664	2.3269	2.3269	3.4799	3.4799	4.6573	4.6573	6.6407	5.9486	5.9486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.967	C1	C2	H8	108.375
C1	C2	H9	108.375	C1	O5	H15	106.609
C2	C1	O5	107.678	C2	C1	H6	109.506
C2	C1	H7	109.506	C2	C3	C4	112.568
C2	C3	H10	109.399	C2	C3	H11	109.399
C3	C2	H8	110.095	C3	C2	H9	110.095
C3	C4	H12	111.489	C3	C4	H13	110.847
C3	C4	H14	110.847	C4	C3	H10	109.498
C4	C3	H11	109.498	O5	C1	H6	111.455
O5	C1	H7	111.455	H6	C1	H7	107.228
H8	C2	H9	106.719	H10	C3	H11	106.282
H12	C4	H13	107.924	H12	C4	H14	107.924
H13	C4	H14	107.656

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

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

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