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	hartrees
Energy at 0K	-232.545215
Energy at 298.15K	-232.556414
HF Energy	-232.046526
Nuclear repulsion energy	182.606507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3461	4.43
2	A'	3142	2985	39.43
3	A'	3067	2914	34.55
4	A'	3056	2903	24.20
5	A'	3040	2888	33.26
6	A'	3021	2870	36.80
7	A'	1598	1518	1.35
8	A'	1582	1503	6.79
9	A'	1570	1492	0.69
10	A'	1566	1488	0.61
11	A'	1489	1414	2.78
12	A'	1483	1409	8.30
13	A'	1437	1365	1.09
14	A'	1363	1295	6.48
15	A'	1268	1205	46.12
16	A'	1146	1089	0.92
17	A'	1096	1041	4.86
18	A'	1040	988	40.18
19	A'	986	937	21.78
20	A'	924	878	26.17
21	A'	435	414	17.22
22	A'	405	385	0.27
23	A'	189	179	4.12
24	A"	3141	2985	68.79
25	A"	3123	2967	36.28
26	A"	3078	2925	11.32
27	A"	3064	2911	44.49
28	A"	1574	1495	6.57
29	A"	1368	1300	0.16
30	A"	1359	1291	1.89
31	A"	1300	1235	0.03
32	A"	1213	1152	1.70
33	A"	995	946	0.01
34	A"	853	810	1.34
35	A"	769	731	1.76
36	A"	284	270	166.14
37	A"	250	237	2.33
38	A"	113	108	10.84
39	A"	112	107	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-0.366	0.000
C2	0.000	0.333	0.000
C3	-1.184	-0.662	0.000
C4	-2.556	0.050	0.000
O5	2.388	0.694	0.000
H6	1.465	-1.005	0.893
H7	1.465	-1.005	-0.893
H8	-0.056	0.985	0.885
H9	-0.056	0.985	-0.885
H10	-1.110	-1.317	0.884
H11	-1.110	-1.317	-0.884
H12	-3.381	-0.676	0.000
H13	-2.662	0.688	0.889
H14	-2.662	0.688	-0.889
H15	3.284	0.298	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5300	2.5622	3.9390	1.4758	1.1030	1.1030	2.1487	2.1487	2.7913	2.7913	4.7516	4.2526	4.2526	2.0345
C2	1.5300		1.5465	2.5717	2.4147	2.1759	2.1759	1.1006	1.1006	2.1761	2.1761	3.5280	2.8289	2.8289	3.2841
C3	2.5622	1.5465		1.5455	3.8204	2.8169	2.8169	2.1832	2.1832	1.1028	1.1028	2.1964	2.1898	2.1898	4.5700
C4	3.9390	2.5717	1.5455		4.9854	4.2522	4.2522	2.8118	2.8118	2.1771	2.1771	1.0988	1.0994	1.0994	5.8453
O5	1.4758	2.4147	3.8204	4.9854		2.1295	2.1295	2.6154	2.6154	4.1302	4.1302	5.9287	5.1273	5.1273	0.9798
H6	1.1030	2.1759	2.8169	4.2522	2.1295		1.7862	2.5049	3.0718	2.5942	3.1446	4.9384	4.4608	4.8037	2.4090
H7	1.1030	2.1759	2.8169	4.2522	2.1295	1.7862		3.0718	2.5049	3.1446	2.5942	4.9384	4.8037	4.4608	2.4090
H8	2.1487	1.1006	2.1832	2.8118	2.6154	2.5049	3.0718		1.7699	2.5313	3.0883	3.8202	2.6226	3.1664	3.5230
H9	2.1487	1.1006	2.1832	2.8118	2.6154	3.0718	2.5049	1.7699		3.0883	2.5313	3.8202	3.1664	2.6226	3.5230
H10	2.7913	2.1761	1.1028	2.1771	4.1302	2.5942	3.1446	2.5313	3.0883		1.7682	2.5192	2.5348	3.0936	4.7642
H11	2.7913	2.1761	1.1028	2.1771	4.1302	3.1446	2.5942	3.0883	2.5313	1.7682		2.5192	3.0936	2.5348	4.7642
H12	4.7516	3.5280	2.1964	1.0988	5.9287	4.9384	4.9384	3.8202	3.8202	2.5192	2.5192		1.7798	1.7798	6.7353
H13	4.2526	2.8289	2.1898	1.0994	5.1273	4.4608	4.8037	2.6226	3.1664	2.5348	3.0936	1.7798		1.7787	6.0246
H14	4.2526	2.8289	2.1898	1.0994	5.1273	4.8037	4.4608	3.1664	2.6226	3.0936	2.5348	1.7798	1.7787		6.0246
H15	2.0345	3.2841	4.5700	5.8453	0.9798	2.4090	2.4090	3.5230	3.5230	4.7642	4.7642	6.7353	6.0246	6.0246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.779	C1	C2	H8	108.432
C1	C2	H9	108.432	C1	O5	H15	110.262
C2	C1	O5	106.889	C2	C1	H6	110.413
C2	C1	H7	110.413	C2	C3	C4	112.554
C2	C3	H10	109.305	C2	C3	H11	109.305
C3	C2	H8	109.986	C3	C2	H9	109.986
C3	C4	H12	111.205	C3	C4	H13	110.644
C3	C4	H14	110.644	C4	C3	H10	109.455
C4	C3	H11	109.455	O5	C1	H6	110.501
O5	C1	H7	110.501	H6	C1	H7	108.139
H8	C2	H9	107.044	H10	C3	H11	106.588
H12	C4	H13	108.126	H12	C4	H14	108.126
H13	C4	H14	107.980

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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G

States and conformations

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