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	hartrees
Energy at 0K	-232.987016
Energy at 298.15K	-232.998267
HF Energy	-232.164611
Nuclear repulsion energy	185.165165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3685	16.79
2	A'	3199	3000	37.24
3	A'	3120	2925	40.05
4	A'	3113	2919	19.08
5	A'	3102	2908	27.21
6	A'	3061	2870	48.29
7	A'	1596	1496	3.28
8	A'	1572	1474	3.27
9	A'	1560	1463	0.83
10	A'	1553	1456	0.24
11	A'	1521	1426	10.19
12	A'	1477	1385	0.99
13	A'	1450	1360	2.39
14	A'	1356	1272	21.41
15	A'	1282	1202	52.85
16	A'	1156	1084	2.40
17	A'	1120	1050	69.64
18	A'	1107	1038	9.17
19	A'	1044	979	0.61
20	A'	937	879	10.63
21	A'	448	421	12.95
22	A'	405	380	0.08
23	A'	190	178	2.66
24	A"	3197	2997	58.43
25	A"	3173	2975	39.57
26	A"	3140	2944	7.49
27	A"	3099	2906	51.73
28	A"	1562	1465	4.87
29	A"	1367	1282	0.10
30	A"	1358	1273	1.03
31	A"	1294	1213	0.34
32	A"	1233	1156	2.72
33	A"	984	922	0.24
34	A"	838	785	1.57
35	A"	760	712	0.76
36	A"	289	271	125.43
37	A"	257	241	1.48
38	A"	119	111	1.52
39	A"	110	103	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.347	0.000
C2	0.000	0.339	0.000
C3	-1.166	-0.649	0.000
C4	-2.526	0.047	0.000
O5	2.354	0.667	0.000
H6	1.446	-0.990	0.884
H7	1.446	-0.990	-0.884
H8	-0.058	0.988	0.877
H9	-0.058	0.988	-0.877
H10	-1.090	-1.300	0.876
H11	-1.090	-1.300	-0.876
H12	-3.341	-0.676	0.000
H13	-2.638	0.680	0.881
H14	-2.638	0.680	-0.881
H15	3.213	0.236	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5181	2.5386	3.9003	1.4237	1.0971	1.0971	2.1322	2.1322	2.7664	2.7664	4.7075	4.2152	4.2152	1.9481
C2	1.5181		1.5283	2.5426	2.3769	2.1534	2.1534	1.0927	1.0927	2.1547	2.1547	3.4922	2.8018	2.8018	3.2150
C3	2.5386	1.5283		1.5275	3.7581	2.7783	2.7783	2.1624	2.1624	1.0940	1.0940	2.1755	2.1700	2.1700	4.4679
C4	3.9003	2.5426	1.5275		4.9192	4.1987	4.1987	2.7828	2.7828	2.1548	2.1548	1.0901	1.0909	1.0909	5.7423
O5	1.4237	2.3769	3.7581	4.9192		2.0861	2.0861	2.5868	2.5868	4.0621	4.0621	5.8518	5.0689	5.0689	0.9611
H6	1.0971	2.1534	2.7783	4.1987	2.0861		1.7682	2.4845	3.0455	2.5548	3.1022	4.8781	4.4115	4.7517	2.3258
H7	1.0971	2.1534	2.7783	4.1987	2.0861	1.7682		3.0455	2.4845	3.1022	2.5548	4.8781	4.7517	4.4115	2.3258
H8	2.1322	1.0927	2.1624	2.7828	2.5868	2.4845	3.0455		1.7545	2.5102	3.0617	3.7840	2.5977	3.1369	3.4694
H9	2.1322	1.0927	2.1624	2.7828	2.5868	3.0455	2.4845	1.7545		3.0617	2.5102	3.7840	3.1369	2.5977	3.4694
H10	2.7664	2.1547	1.0940	2.1548	4.0621	2.5548	3.1022	2.5102	3.0617		1.7512	2.4948	2.5134	3.0666	4.6528
H11	2.7664	2.1547	1.0940	2.1548	4.0621	3.1022	2.5548	3.0617	2.5102	1.7512		2.4948	3.0666	2.5134	4.6528
H12	4.7075	3.4922	2.1755	1.0901	5.8518	4.8781	4.8781	3.7840	3.7840	2.4948	2.4948		1.7642	1.7642	6.6180
H13	4.2152	2.8018	2.1700	1.0909	5.0689	4.4115	4.7517	2.5977	3.1369	2.5134	3.0666	1.7642		1.7626	5.9335
H14	4.2152	2.8018	2.1700	1.0909	5.0689	4.7517	4.4115	3.1369	2.5977	3.0666	2.5134	1.7642	1.7626		5.9335
H15	1.9481	3.2150	4.4679	5.7423	0.9611	2.3258	2.3258	3.4694	3.4694	4.6528	4.6528	6.6180	5.9335	5.9335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.881	C1	C2	H8	108.402
C1	C2	H9	108.402	C1	O5	H15	107.972
C2	C1	O5	107.752	C2	C1	H6	109.810
C2	C1	H7	109.810	C2	C3	C4	112.625
C2	C3	H10	109.391	C2	C3	H11	109.391
C3	C2	H8	110.076	C3	C2	H9	110.076
C3	C4	H12	111.325	C3	C4	H13	110.831
C3	C4	H14	110.831	C4	C3	H10	109.452
C4	C3	H11	109.452	O5	C1	H6	111.043
O5	C1	H7	111.043	H6	C1	H7	107.389
H8	C2	H9	106.797	H10	C3	H11	106.332
H12	C4	H13	107.971	H12	C4	H14	107.971
H13	C4	H14	107.772

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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