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	hartrees
Energy at 0K	-233.021266
Energy at 298.15K	-233.032406
HF Energy	-232.164903
Nuclear repulsion energy	183.898774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3829	3649
2	A'	3122	2976
3	A'	3040	2898
4	A'	3036	2894
5	A'	3023	2881
6	A'	2974	2835
7	A'	1520	1449
8	A'	1497	1427
9	A'	1487	1417
10	A'	1478	1409
11	A'	1471	1402
12	A'	1412	1346
13	A'	1392	1326
14	A'	1311	1250
15	A'	1248	1189
16	A'	1123	1070
17	A'	1091	1040
18	A'	1083	1032
19	A'	1023	975
20	A'	910	867
21	A'	437	416
22	A'	394	376
23	A'	180	172
24	A"	3119	2973
25	A"	3094	2949
26	A"	3061	2917
27	A"	3010	2869
28	A"	1488	1418
29	A"	1314	1253
30	A"	1307	1246
31	A"	1243	1185
32	A"	1186	1131
33	A"	945	901
34	A"	810	772
35	A"	742	708
36	A"	281	268
37	A"	255	243
38	A"	115	109
39	A"	108	103

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-0.342	0.000
C2	0.000	0.341	0.000
C3	-1.168	-0.657	0.000
C4	-2.538	0.039	0.000
O5	2.361	0.680	0.000
H6	1.455	-0.996	0.897
H7	1.455	-0.996	-0.897
H8	-0.062	1.000	0.890
H9	-0.062	1.000	-0.890
H10	-1.089	-1.318	0.889
H11	-1.089	-1.318	-0.889
H12	-3.365	-0.696	0.000
H13	-2.653	0.682	0.894
H14	-2.653	0.682	-0.894
H15	3.218	0.233	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5268	2.5534	3.9223	1.4264	1.1139	1.1139	2.1515	2.1515	2.7867	2.7867	4.7440	4.2427	4.2427	1.9395
C2	1.5268		1.5362	2.5559	2.3850	2.1701	2.1701	1.1091	1.1091	2.1739	2.1739	3.5211	2.8205	2.8205	3.2199
C3	2.5534	1.5362		1.5365	3.7737	2.7929	2.7929	2.1819	2.1819	1.1104	1.1104	2.1973	2.1905	2.1905	4.4756
C4	3.9223	2.5559	1.5365		4.9405	4.2214	4.2214	2.8014	2.8014	2.1753	2.1753	1.1064	1.1075	1.1075	5.7593
O5	1.4264	2.3850	3.7737	4.9405		2.1061	2.1061	2.6004	2.6004	4.0841	4.0841	5.8889	5.0930	5.0930	0.9669
H6	1.1139	2.1701	2.7929	4.2214	2.1061		1.7939	2.5067	3.0785	2.5638	3.1243	4.9120	4.4379	4.7857	2.3290
H7	1.1139	2.1701	2.7929	4.2214	2.1061	1.7939		3.0785	2.5067	3.1243	2.5638	4.9120	4.7857	4.4379	2.3290
H8	2.1515	1.1091	2.1819	2.8014	2.6004	2.5067	3.0785		1.7802	2.5350	3.0967	3.8184	2.6110	3.1624	3.4837
H9	2.1515	1.1091	2.1819	2.8014	2.6004	3.0785	2.5067	1.7802		3.0967	2.5350	3.8184	3.1624	2.6110	3.4837
H10	2.7867	2.1739	1.1104	2.1753	4.0841	2.5638	3.1243	2.5350	3.0967		1.7772	2.5217	2.5396	3.1028	4.6629
H11	2.7867	2.1739	1.1104	2.1753	4.0841	3.1243	2.5638	3.0967	2.5350	1.7772		2.5217	3.1028	2.5396	4.6629
H12	4.7440	3.5211	2.1973	1.1064	5.8889	4.9120	4.9120	3.8184	3.8184	2.5217	2.5217		1.7905	1.7905	6.6484
H13	4.2427	2.8205	2.1905	1.1075	5.0930	4.4379	4.7857	2.6110	3.1624	2.5396	3.1028	1.7905		1.7883	5.9559
H14	4.2427	2.8205	2.1905	1.1075	5.0930	4.7857	4.4379	3.1624	2.6110	3.1028	2.5396	1.7905	1.7883		5.9559
H15	1.9395	3.2199	4.4756	5.7593	0.9669	2.3290	2.3290	3.4837	3.4837	4.6629	4.6629	6.6484	5.9559	5.9559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.942	C1	C2	H8	108.376
C1	C2	H9	108.376	C1	O5	H15	106.685
C2	C1	O5	107.672	C2	C1	H6	109.531
C2	C1	H7	109.531	C2	C3	C4	112.567
C2	C3	H10	109.401	C2	C3	H11	109.401
C3	C2	H8	110.096	C3	C2	H9	110.096
C3	C4	H12	111.443	C3	C4	H13	110.842
C3	C4	H14	110.842	C4	C3	H10	109.485
C4	C3	H11	109.485	O5	C1	H6	111.414
O5	C1	H7	111.414	H6	C1	H7	107.268
H8	C2	H9	106.741	H10	C3	H11	106.308
H12	C4	H13	107.943	H12	C4	H14	107.943
H13	C4	H14	107.678

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

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