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	hartrees
Energy at 0K	-232.557609
Energy at 298.15K	-232.568624
HF Energy	-232.083871
Nuclear repulsion energy	181.167015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3523	6.01
2	A'	3119	3011	51.64
3	A'	3045	2939	40.88
4	A'	3019	2914	36.69
5	A'	3015	2910	57.90
6	A'	3007	2903	39.49
7	A'	1554	1500	2.58
8	A'	1546	1492	7.82
9	A'	1534	1480	1.43
10	A'	1532	1478	0.16
11	A'	1467	1416	6.69
12	A'	1456	1405	7.37
13	A'	1425	1376	1.01
14	A'	1347	1300	4.40
15	A'	1246	1203	46.81
16	A'	1124	1085	0.80
17	A'	1078	1041	7.34
18	A'	1022	987	37.82
19	A'	957	924	25.99
20	A'	904	873	30.07
21	A'	421	407	17.67
22	A'	391	377	0.24
23	A'	181	175	4.50
24	A"	3121	3013	126.11
25	A"	3110	3003	9.83
26	A"	3067	2961	14.96
27	A"	3064	2958	36.87
28	A"	1541	1488	8.89
29	A"	1340	1294	0.41
30	A"	1333	1287	1.82
31	A"	1275	1231	0.01
32	A"	1192	1150	2.06
33	A"	981	947	0.06
34	A"	849	820	0.56
35	A"	775	748	3.83
36	A"	253	244	169.75
37	A"	232	224	5.60
38	A"	106	103	0.34
39	A"	101	97	13.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.380	0.000
C2	0.000	0.340	0.000
C3	-1.195	-0.665	0.000
C4	-2.575	0.065	0.000
O5	2.411	0.686	0.000
H6	1.472	-1.015	0.902
H7	1.472	-1.015	-0.902
H8	-0.056	0.990	0.894
H9	-0.056	0.990	-0.894
H10	-1.124	-1.319	0.893
H11	-1.124	-1.319	-0.893
H12	-3.409	-0.660	0.000
H13	-2.674	0.706	0.895
H14	-2.674	0.706	-0.895
H15	3.313	0.292	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5437	2.5762	3.9655	1.4932	1.1083	1.1083	2.1671	2.1671	2.8062	2.8062	4.7830	4.2775	4.2775	2.0605
C2	1.5437		1.5613	2.5896	2.4354	2.1946	2.1946	1.1066	1.1066	2.1937	2.1937	3.5528	2.8433	2.8433	3.3137
C3	2.5762	1.5613		1.5611	3.8505	2.8369	2.8369	2.1991	2.1991	1.1089	1.1089	2.2144	2.2066	2.2066	4.6087
C4	3.9655	2.5896	1.5611		5.0241	4.2844	4.2844	2.8286	2.8286	2.1951	2.1951	1.1051	1.1056	1.1056	5.8926
O5	1.4932	2.4354	3.8505	5.0241		2.1425	2.1425	2.6409	2.6409	4.1607	4.1607	5.9736	5.1626	5.1626	0.9851
H6	1.1083	2.1946	2.8369	4.2844	2.1425		1.8045	2.5208	3.0951	2.6134	3.1703	4.9765	4.4888	4.8352	2.4317
H7	1.1083	2.1946	2.8369	4.2844	2.1425	1.8045		3.0951	2.5208	3.1703	2.6134	4.9765	4.8352	4.4888	2.4317
H8	2.1671	1.1066	2.1991	2.8286	2.6409	2.5208	3.0951		1.7874	2.5444	3.1088	3.8428	2.6333	3.1832	3.5549
H9	2.1671	1.1066	2.1991	2.8286	2.6409	3.0951	2.5208	1.7874		3.1088	2.5444	3.8428	3.1832	2.6333	3.5549
H10	2.8062	2.1937	1.1089	2.1951	4.1607	2.6134	3.1703	2.5444	3.1088		1.7850	2.5407	2.5508	3.1147	4.8042
H11	2.8062	2.1937	1.1089	2.1951	4.1607	3.1703	2.6134	3.1088	2.5444	1.7850		2.5407	3.1147	2.5508	4.8042
H12	4.7830	3.5528	2.2144	1.1051	5.9736	4.9765	4.9765	3.8428	3.8428	2.5407	2.5407		1.7913	1.7913	6.7896
H13	4.2775	2.8433	2.2066	1.1056	5.1626	4.4888	4.8352	2.6333	3.1832	2.5508	3.1147	1.7913		1.7898	6.0678
H14	4.2775	2.8433	2.2066	1.1056	5.1626	4.8352	4.4888	3.1832	2.6333	3.1147	2.5508	1.7913	1.7898		6.0678
H15	2.0605	3.3137	4.6087	5.8926	0.9851	2.4317	2.4317	3.5549	3.5549	4.8042	4.8042	6.7896	6.0678	6.0678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.132	C1	C2	H8	108.583
C1	C2	H9	108.583	C1	O5	H15	110.816
C2	C1	O5	106.615	C2	C1	H6	110.611
C2	C1	H7	110.611	C2	C3	C4	112.061
C2	C3	H10	109.308	C2	C3	H11	109.308
C3	C2	H8	109.854	C3	C2	H9	109.854
C3	C4	H12	111.150	C3	C4	H13	110.510
C3	C4	H14	110.510	C4	C3	H10	109.427
C4	C3	H11	109.427	O5	C1	H6	109.997
O5	C1	H7	109.997	H6	C1	H7	108.990
H8	C2	H9	107.721	H10	C3	H11	107.187
H12	C4	H13	108.247	H12	C4	H14	108.247
H13	C4	H14	108.077

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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