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	hartrees
Energy at 0K	-44.540705
Energy at 298.15K	-44.551794
HF Energy	-44.540705
Nuclear repulsion energy	106.319521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3563	3.46
2	A'	3067	2989	67.57
3	A'	2999	2923	51.08
4	A'	2980	2904	28.58
5	A'	2969	2894	76.07
6	A'	2948	2872	50.57
7	A'	1541	1502	4.84
8	A'	1529	1490	7.34
9	A'	1518	1479	0.46
10	A'	1514	1476	0.99
11	A'	1442	1406	6.59
12	A'	1429	1393	6.11
13	A'	1391	1356	1.46
14	A'	1320	1286	4.83
15	A'	1225	1194	45.60
16	A'	1111	1082	0.49
17	A'	1067	1040	5.11
18	A'	1022	996	72.12
19	A'	978	953	18.69
20	A'	901	878	22.02
21	A'	423	412	16.61
22	A'	389	380	0.21
23	A'	182	177	3.78
24	A"	3070	2991	160.39
25	A"	3055	2977	10.00
26	A"	3005	2928	12.82
27	A"	2996	2919	46.26
28	A"	1521	1482	8.48
29	A"	1323	1289	0.01
30	A"	1313	1280	1.47
31	A"	1243	1212	0.00
32	A"	1175	1145	1.86
33	A"	957	933	0.02
34	A"	824	803	1.10
35	A"	755	736	3.11
36	A"	280	273	163.94
37	A"	235	229	0.48
38	A"	108	105	0.94
39	A"	103	100	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-0.368	0.000
C2	0.000	0.335	0.000
C3	-1.191	-0.660	0.000
C4	-2.566	0.057	0.000
O5	2.401	0.684	0.000
H6	1.472	-1.004	0.896
H7	1.472	-1.004	-0.896
H8	-0.056	0.988	0.883
H9	-0.056	0.988	-0.883
H10	-1.123	-1.317	0.883
H11	-1.123	-1.317	-0.883
H12	-3.392	-0.667	0.000
H13	-2.678	0.696	0.888
H14	-2.678	0.696	-0.888
H15	3.296	0.285	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5373	2.5748	3.9562	1.4751	1.1036	1.1036	2.1546	2.1546	2.8076	2.8076	4.7688	4.2756	4.2756	2.0364
C2	1.5373		1.5522	2.5813	2.4261	2.1823	2.1823	1.0996	1.0996	2.1842	2.1842	3.5373	2.8440	2.8440	3.2964
C3	2.5748	1.5522		1.5511	3.8352	2.8304	2.8304	2.1875	2.1875	1.1021	1.1021	2.2013	2.1994	2.1994	4.5855
C4	3.9562	2.5813	1.5511		5.0065	4.2702	4.2702	2.8195	2.8195	2.1791	2.1791	1.0986	1.0993	1.0993	5.8666
O5	1.4751	2.4261	3.8352	5.0065		2.1252	2.1252	2.6280	2.6280	4.1478	4.1478	5.9487	5.1555	5.1555	0.9802
H6	1.1036	2.1823	2.8304	4.2702	2.1252		1.7911	2.5103	3.0767	2.6141	3.1615	4.9574	4.4844	4.8259	2.4066
H7	1.1036	2.1823	2.8304	4.2702	2.1252	1.7911		3.0767	2.5103	3.1615	2.6141	4.9574	4.8259	4.4844	2.4066
H8	2.1546	1.0996	2.1875	2.8195	2.6280	2.5103	3.0767		1.7666	2.5401	3.0936	3.8278	2.6383	3.1775	3.5366
H9	2.1546	1.0996	2.1875	2.8195	2.6280	3.0767	2.5103	1.7666		3.0936	2.5401	3.8278	3.1775	2.6383	3.5366
H10	2.8076	2.1842	1.1021	2.1791	4.1478	2.6141	3.1615	2.5401	3.0936		1.7650	2.5197	2.5432	3.0985	4.7830
H11	2.8076	2.1842	1.1021	2.1791	4.1478	3.1615	2.6141	3.0936	2.5401	1.7650		2.5197	3.0985	2.5432	4.7830
H12	4.7688	3.5373	2.2013	1.0986	5.9487	4.9574	4.9574	3.8278	3.8278	2.5197	2.5197		1.7766	1.7766	6.7557
H13	4.2756	2.8440	2.1994	1.0993	5.1555	4.4844	4.8259	2.6383	3.1775	2.5432	3.0985	1.7766		1.7750	6.0533
H14	4.2756	2.8440	2.1994	1.0993	5.1555	4.8259	4.4844	3.1775	2.6383	3.0985	2.5432	1.7766	1.7750		6.0533
H15	2.0364	3.2964	4.5855	5.8666	0.9802	2.4066	2.4066	3.5366	3.5366	4.7830	4.7830	6.7557	6.0533	6.0533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.894	C1	C2	H8	108.448
C1	C2	H9	108.448	C1	O5	H15	110.448
C2	C1	O5	107.272	C2	C1	H6	110.372
C2	C1	H7	110.372	C2	C3	C4	112.565
C2	C3	H10	109.580	C2	C3	H11	109.580
C3	C2	H8	109.983	C3	C2	H9	109.983
C3	C4	H12	111.216	C3	C4	H13	111.024
C3	C4	H14	111.024	C4	C3	H10	109.262
C4	C3	H11	109.262	O5	C1	H6	110.173
O5	C1	H7	110.173	H6	C1	H7	108.482
H8	C2	H9	106.887	H10	C3	H11	106.401
H12	C4	H13	107.870	H12	C4	H14	107.870
H13	C4	H14	107.682

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.166
2	C	-0.200
3	C	-0.204
4	C	-0.471
5	O	-0.472
6	H	0.117
7	H	0.117
8	H	0.137
9	H	0.137
10	H	0.121
11	H	0.121
12	H	0.145
13	H	0.143
14	H	0.143
15	H	0.332

	x	y	z	Total
	0.202	-1.936	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	9.198	0.109	0.000
y	0.109	7.344	0.000
z	0.000	0.000	6.847

<r²>	159.013
(<r²>)^1/2	12.610

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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