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	hartrees
Energy at 0K	-233.552914
Energy at 298.15K	-233.564177
HF Energy	-233.552914
Nuclear repulsion energy	185.360350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3714	27.90
2	A'	3146	2990	30.84
3	A'	3072	2919	43.42
4	A'	3062	2910	21.82
5	A'	3054	2903	16.32
6	A'	3015	2865	52.07
7	A'	1543	1467	3.47
8	A'	1523	1447	4.35
9	A'	1510	1435	1.23
10	A'	1503	1428	0.18
11	A'	1480	1407	8.56
12	A'	1427	1356	2.22
13	A'	1405	1335	4.60
14	A'	1321	1256	35.34
15	A'	1256	1194	44.04
16	A'	1149	1092	36.27
17	A'	1116	1061	39.92
18	A'	1088	1034	9.68
19	A'	1036	985	1.99
20	A'	920	874	11.51
21	A'	448	426	12.84
22	A'	402	382	0.09
23	A'	188	178	2.21
24	A"	3142	2986	55.55
25	A"	3123	2968	33.82
26	A"	3090	2937	4.98
27	A"	3047	2896	55.32
28	A"	1514	1438	6.86
29	A"	1332	1266	0.06
30	A"	1323	1258	0.98
31	A"	1256	1193	0.41
32	A"	1196	1137	2.50
33	A"	956	908	0.24
34	A"	815	775	1.75
35	A"	742	705	1.52
36	A"	366	348	131.68
37	A"	239	227	0.30
38	A"	126	120	2.49
39	A"	108	103	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.348	0.000
C2	0.000	0.340	0.000
C3	-1.165	-0.646	0.000
C4	-2.519	0.058	0.000
O5	2.350	0.653	0.000
H6	1.435	-0.996	0.887
H7	1.435	-0.996	-0.887
H8	-0.056	0.992	0.880
H9	-0.056	0.992	-0.880
H10	-1.091	-1.300	0.878
H11	-1.091	-1.300	-0.878
H12	-3.345	-0.657	0.000
H13	-2.626	0.696	0.883
H14	-2.626	0.696	-0.883
H15	3.212	0.225	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5170	2.5346	3.8926	1.4143	1.1017	1.1017	2.1339	2.1339	2.7644	2.7644	4.7074	4.2064	4.2064	1.9465
C2	1.5170		1.5259	2.5349	2.3712	2.1520	2.1520	1.0966	1.0966	2.1559	2.1559	3.4907	2.7932	2.7932	3.2141
C3	2.5346	1.5259		1.5262	3.7479	2.7696	2.7696	2.1646	2.1646	1.0974	1.0974	2.1801	2.1710	2.1710	4.4630
C4	3.8926	2.5349	1.5262		4.9059	4.1875	4.1875	2.7771	2.7771	2.1579	2.1579	1.0929	1.0944	1.0944	5.7338
O5	1.4143	2.3712	3.7479	4.9059		2.0848	2.0848	2.5846	2.5846	4.0528	4.0528	5.8445	5.0542	5.0542	0.9623
H6	1.1017	2.1520	2.7696	4.1875	2.0848		1.7742	2.4854	3.0493	2.5437	3.0961	4.8737	4.3993	4.7421	2.3317
H7	1.1017	2.1520	2.7696	4.1875	2.0848	1.7742		3.0493	2.4854	3.0961	2.5437	4.8737	4.7421	4.3993	2.3317
H8	2.1339	1.0966	2.1646	2.7771	2.5846	2.4854	3.0493		1.7593	2.5144	3.0678	3.7832	2.5868	3.1302	3.4704
H9	2.1339	1.0966	2.1646	2.7771	2.5846	3.0493	2.4854	1.7593		3.0678	2.5144	3.7832	3.1302	2.5868	3.4704
H10	2.7644	2.1559	1.0974	2.1579	4.0528	2.5437	3.0961	2.5144	3.0678		1.7560	2.5035	2.5179	3.0726	4.6485
H11	2.7644	2.1559	1.0974	2.1579	4.0528	3.0961	2.5437	3.0678	2.5144	1.7560		2.5035	3.0726	2.5179	4.6485
H12	4.7074	3.4907	2.1801	1.0929	5.8445	4.8737	4.8737	3.7832	3.7832	2.5035	2.5035		1.7687	1.7687	6.6164
H13	4.2064	2.7932	2.1710	1.0944	5.0542	4.3993	4.7421	2.5868	3.1302	2.5179	3.0726	1.7687		1.7661	5.9231
H14	4.2064	2.7932	2.1710	1.0944	5.0542	4.7421	4.3993	3.1302	2.5868	3.0726	2.5179	1.7687	1.7661		5.9231
H15	1.9465	3.2141	4.4630	5.7338	0.9623	2.3317	2.3317	3.4704	3.4704	4.6485	4.6485	6.6164	5.9231	5.9231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.805	C1	C2	H8	108.389
C1	C2	H9	108.389	C1	O5	H15	108.477
C2	C1	O5	107.929	C2	C1	H6	109.506
C2	C1	H7	109.506	C2	C3	C4	112.311
C2	C3	H10	109.448	C2	C3	H11	109.448
C3	C2	H8	110.183	C3	C2	H9	110.183
C3	C4	H12	111.627	C3	C4	H13	110.805
C3	C4	H14	110.805	C4	C3	H10	109.588
C4	C3	H11	109.588	O5	C1	H6	111.309
O5	C1	H7	111.309	H6	C1	H7	107.269
H8	C2	H9	106.679	H10	C3	H11	106.274
H12	C4	H13	107.929	H12	C4	H14	107.929
H13	C4	H14	107.588

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	0.040
2	C	-0.218
3	C	-0.229
4	C	-0.360
5	O	-0.575
6	H	0.091
7	H	0.091
8	H	0.124
9	H	0.124
10	H	0.111
11	H	0.111
12	H	0.120
13	H	0.121
14	H	0.121
15	H	0.327

	x	y	z	Total
	0.317	-1.497	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	8.301	0.080	0.000
y	0.080	6.673	0.000
z	0.000	0.000	6.368

<r²>	185.650
(<r²>)^1/2	13.625

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

using model chemistry: M06-2X/6-31G**

States and conformations

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