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	hartrees
Energy at 0K	-233.468763
Energy at 298.15K	-233.479942
HF Energy	-233.170216
Nuclear repulsion energy	185.263108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3867	21.93
2	A'	3147	3147	32.36
3	A'	3070	3070	48.31
4	A'	3067	3067	15.19
5	A'	3052	3052	18.39
6	A'	3002	3002	49.77
7	A'	1549	1549	2.12
8	A'	1532	1532	3.54
9	A'	1518	1518	0.65
10	A'	1509	1509	0.14
11	A'	1479	1479	7.91
12	A'	1430	1430	1.47
13	A'	1407	1407	3.77
14	A'	1327	1327	19.55
15	A'	1260	1260	39.88
16	A'	1133	1133	3.08
17	A'	1089	1089	42.78
18	A'	1079	1079	43.50
19	A'	1020	1020	0.22
20	A'	919	919	11.82
21	A'	442	442	11.83
22	A'	397	397	0.08
23	A'	185	185	2.15
24	A"	3144	3144	50.16
25	A"	3118	3118	36.31
26	A"	3085	3085	4.33
27	A"	3034	3034	47.93
28	A"	1523	1523	5.42
29	A"	1342	1342	0.03
30	A"	1332	1332	0.71
31	A"	1264	1264	0.18
32	A"	1204	1204	2.15
33	A"	964	964	0.04
34	A"	822	822	1.11
35	A"	752	752	1.88
36	A"	276	276	105.34
37	A"	256	256	2.39
38	A"	117	117	2.67
39	A"	114	114	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.345	0.000
C2	0.000	0.340	0.000
C3	-1.164	-0.648	0.000
C4	-2.524	0.048	0.000
O5	2.353	0.663	0.000
H6	1.443	-0.991	0.885
H7	1.443	-0.991	-0.885
H8	-0.059	0.991	0.877
H9	-0.059	0.991	-0.877
H10	-1.088	-1.301	0.876
H11	-1.088	-1.301	-0.876
H12	-3.342	-0.674	0.000
H13	-2.638	0.683	0.881
H14	-2.638	0.683	-0.881
H15	3.209	0.232	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5175	2.5367	3.8977	1.4189	1.0991	1.0991	2.1333	2.1333	2.7656	2.7656	4.7079	4.2159	4.2159	1.9424
C2	1.5175		1.5269	2.5404	2.3747	2.1530	2.1530	1.0942	1.0942	2.1551	2.1551	3.4926	2.8027	2.8027	3.2110
C3	2.5367	1.5269		1.5272	3.7534	2.7746	2.7746	2.1629	2.1629	1.0952	1.0952	2.1780	2.1729	2.1729	4.4610
C4	3.8977	2.5404	1.5272		4.9148	4.1948	4.1948	2.7811	2.7811	2.1557	2.1557	1.0916	1.0925	1.0925	5.7357
O5	1.4189	2.3747	3.7534	4.9148		2.0848	2.0848	2.5868	2.5868	4.0580	4.0580	5.8496	5.0680	5.0680	0.9593
H6	1.0991	2.1530	2.7746	4.1948	2.0848		1.7698	2.4865	3.0476	2.5505	3.0991	4.8766	4.4112	4.7517	2.3230
H7	1.0991	2.1530	2.7746	4.1948	2.0848	1.7698		3.0476	2.4865	3.0991	2.5505	4.8766	4.7517	4.4112	2.3230
H8	2.1333	1.0942	2.1629	2.7811	2.5868	2.4865	3.0476		1.7547	2.5129	3.0640	3.7846	2.5978	3.1372	3.4678
H9	2.1333	1.0942	2.1629	2.7811	2.5868	3.0476	2.4865	1.7547		3.0640	2.5129	3.7846	3.1372	2.5978	3.4678
H10	2.7656	2.1551	1.0952	2.1557	4.0580	2.5505	3.0991	2.5129	3.0640		1.7514	2.4979	2.5179	3.0704	4.6461
H11	2.7656	2.1551	1.0952	2.1557	4.0580	3.0991	2.5505	3.0640	2.5129	1.7514		2.4979	3.0704	2.5179	4.6461
H12	4.7079	3.4926	2.1780	1.0916	5.8496	4.8766	4.8766	3.7846	3.7846	2.4979	2.4979		1.7648	1.7648	6.6136
H13	4.2159	2.8027	2.1729	1.0925	5.0680	4.4112	4.7517	2.5978	3.1372	2.5179	3.0704	1.7648		1.7629	5.9307
H14	4.2159	2.8027	2.1729	1.0925	5.0680	4.7517	4.4112	3.1372	2.5978	3.0704	2.5179	1.7648	1.7629		5.9307
H15	1.9424	3.2110	4.4610	5.7357	0.9593	2.3230	2.3230	3.4678	3.4678	4.6461	4.6461	6.6136	5.9307	5.9307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.870	C1	C2	H8	108.449
C1	C2	H9	108.449	C1	O5	H15	107.963
C2	C1	O5	107.894	C2	C1	H6	109.707
C2	C1	H7	109.707	C2	C3	C4	112.575
C2	C3	H10	109.456	C2	C3	H11	109.456
C3	C2	H8	110.124	C3	C2	H9	110.124
C3	C4	H12	111.467	C3	C4	H13	110.999
C3	C4	H14	110.999	C4	C3	H10	109.482
C4	C3	H11	109.482	O5	C1	H6	111.145
O5	C1	H7	111.145	H6	C1	H7	107.242
H8	C2	H9	106.608	H10	C3	H11	106.188
H12	C4	H13	107.813	H12	C4	H14	107.813
H13	C4	H14	107.581

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

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