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	hartrees
Energy at 0K	-233.233876
Energy at 298.15K	-233.245075
HF Energy	-233.067985
Nuclear repulsion energy	183.432098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3659	2.45
2	A'	3138	3138	43.29
3	A'	3068	3068	39.50
4	A'	3058	3058	24.68
5	A'	3040	3040	37.68
6	A'	3017	3017	40.55
7	A'	1588	1588	1.79
8	A'	1573	1573	7.54
9	A'	1561	1561	0.63
10	A'	1557	1557	0.67
11	A'	1482	1482	3.47
12	A'	1475	1475	7.10
13	A'	1430	1430	1.67
14	A'	1362	1362	6.56
15	A'	1265	1265	47.32
16	A'	1144	1144	0.61
17	A'	1091	1091	3.78
18	A'	1040	1040	50.62
19	A'	994	994	22.46
20	A'	926	926	25.45
21	A'	438	438	16.69
22	A'	405	405	0.27
23	A'	189	189	3.86
24	A"	3136	3136	83.09
25	A"	3119	3119	30.50
26	A"	3072	3072	11.37
27	A"	3054	3054	47.91
28	A"	1563	1563	7.37
29	A"	1363	1363	0.04
30	A"	1354	1354	1.58
31	A"	1288	1288	0.04
32	A"	1209	1209	1.82
33	A"	993	993	0.00
34	A"	852	852	1.28
35	A"	775	775	2.49
36	A"	286	286	163.70
37	A"	247	247	1.61
38	A"	113	113	9.48
39	A"	112	112	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.361	0.000
C2	0.000	0.332	0.000
C3	-1.178	-0.660	0.000
C4	-2.545	0.046	0.000
O5	2.375	0.690	0.000
H6	1.460	-0.999	0.890
H7	1.460	-0.999	-0.890
H8	-0.057	0.984	0.881
H9	-0.057	0.984	-0.881
H10	-1.105	-1.314	0.880
H11	-1.105	-1.314	-0.880
H12	-3.367	-0.677	0.000
H13	-2.655	0.683	0.885
H14	-2.655	0.683	-0.885
H15	3.270	0.299	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5239	2.5528	3.9231	1.4629	1.0998	1.0998	2.1406	2.1406	2.7831	2.7831	4.7345	4.2394	4.2394	2.0231
C2	1.5239		1.5398	2.5606	2.4018	2.1671	2.1671	1.0971	1.0971	2.1691	2.1691	3.5146	2.8207	2.8207	3.2699
C3	2.5528	1.5398		1.5383	3.8006	2.8048	2.8048	2.1756	2.1756	1.0993	1.0993	2.1887	2.1838	2.1838	4.5498
C4	3.9231	2.5606	1.5383		4.9615	4.2337	4.2337	2.8008	2.8008	2.1677	2.1677	1.0952	1.0961	1.0961	5.8199
O5	1.4629	2.4018	3.8006	4.9615		2.1171	2.1171	2.6028	2.6028	4.1110	4.1110	5.9022	5.1074	5.1074	0.9765
H6	1.0998	2.1671	2.8048	4.2337	2.1171		1.7791	2.4966	3.0606	2.5844	3.1322	4.9187	4.4460	4.7872	2.3982
H7	1.0998	2.1671	2.8048	4.2337	2.1171	1.7791		3.0606	2.4966	3.1322	2.5844	4.9187	4.7872	4.4460	2.3982
H8	2.1406	1.0971	2.1756	2.8008	2.6028	2.4966	3.0606		1.7617	2.5254	3.0788	3.8066	2.6158	3.1563	3.5084
H9	2.1406	1.0971	2.1756	2.8008	2.6028	3.0606	2.4966	1.7617		3.0788	2.5254	3.8066	3.1563	2.6158	3.5084
H10	2.7831	2.1691	1.0993	2.1677	4.1110	2.5844	3.1322	2.5254	3.0788		1.7604	2.5091	2.5282	3.0837	4.7449
H11	2.7831	2.1691	1.0993	2.1677	4.1110	3.1322	2.5844	3.0788	2.5254	1.7604		2.5091	3.0837	2.5282	4.7449
H12	4.7345	3.5146	2.1887	1.0952	5.9022	4.9187	4.9187	3.8066	3.8066	2.5091	2.5091		1.7723	1.7723	6.7078
H13	4.2394	2.8207	2.1838	1.0961	5.1074	4.4460	4.7872	2.6158	3.1563	2.5282	3.0837	1.7723		1.7709	6.0029
H14	4.2394	2.8207	2.1838	1.0961	5.1074	4.7872	4.4460	3.1563	2.6158	3.0837	2.5282	1.7723	1.7709		6.0029
H15	2.0231	3.2699	4.5498	5.8199	0.9765	2.3982	2.3982	3.5084	3.5084	4.7449	4.7449	6.7078	6.0029	6.0029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.865	C1	C2	H8	108.417
C1	C2	H9	108.417	C1	O5	H15	110.476
C2	C1	O5	107.038	C2	C1	H6	110.327
C2	C1	H7	110.327	C2	C3	C4	112.583
C2	C3	H10	109.423	C2	C3	H11	109.423
C3	C2	H8	110.060	C3	C2	H9	110.060
C3	C4	H12	111.310	C3	C4	H13	110.859
C3	C4	H14	110.859	C4	C3	H10	109.411
C4	C3	H11	109.411	O5	C1	H6	110.607
O5	C1	H7	110.607	H6	C1	H7	107.953
H8	C2	H9	106.819	H10	C3	H11	106.401
H12	C4	H13	107.951	H12	C4	H14	107.951
H13	C4	H14	107.767

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

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