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	hartrees
Energy at 0K	-233.686086
Energy at 298.15K	-233.697203
HF Energy	-233.686086
Nuclear repulsion energy	184.670209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3697	17.15
2	A'	3102	2994	37.42
3	A'	3032	2926	48.93
4	A'	3027	2921	23.27
5	A'	3012	2906	19.95
6	A'	2955	2852	54.42
7	A'	1528	1475	2.29
8	A'	1510	1457	3.26
9	A'	1496	1444	0.40
10	A'	1488	1436	0.17
11	A'	1463	1412	8.13
12	A'	1413	1364	1.12
13	A'	1393	1344	4.17
14	A'	1318	1272	17.50
15	A'	1248	1204	42.43
16	A'	1119	1080	3.28
17	A'	1073	1035	51.58
18	A'	1061	1024	36.56
19	A'	1002	967	0.49
20	A'	907	875	11.87
21	A'	438	423	11.51
22	A'	394	380	0.08
23	A'	184	177	1.99
24	A"	3098	2990	59.81
25	A"	3071	2964	39.94
26	A"	3037	2931	4.55
27	A"	2980	2876	53.34
28	A"	1500	1448	5.02
29	A"	1326	1279	0.04
30	A"	1315	1269	0.70
31	A"	1249	1205	0.15
32	A"	1190	1149	2.16
33	A"	954	921	0.05
34	A"	814	786	1.08
35	A"	745	719	1.91
36	A"	271	261	103.44
37	A"	250	242	2.15
38	A"	114	110	1.42
39	A"	112	108	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-0.341	0.000
C2	0.000	0.339	0.000
C3	-1.168	-0.651	0.000
C4	-2.534	0.040	0.000
O5	2.360	0.671	0.000
H6	1.454	-0.989	0.887
H7	1.454	-0.989	-0.887
H8	-0.061	0.994	0.879
H9	-0.061	0.994	-0.879
H10	-1.091	-1.307	0.877
H11	-1.091	-1.307	-0.877
H12	-3.351	-0.689	0.000
H13	-2.655	0.677	0.883
H14	-2.655	0.677	-0.883
H15	3.221	0.242	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5224	2.5491	3.9151	1.4208	1.1027	1.1027	2.1395	2.1395	2.7789	2.7789	4.7258	4.2375	4.2375	1.9479
C2	1.5224		1.5313	2.5520	2.3831	2.1602	2.1602	1.0973	1.0973	2.1614	2.1614	3.5050	2.8188	2.8188	3.2221
C3	2.5491	1.5313		1.5311	3.7674	2.7886	2.7886	2.1687	2.1687	1.0982	1.0982	2.1831	2.1806	2.1806	4.4787
C4	3.9151	2.5520	1.5311		4.9349	4.2135	4.2135	2.7930	2.7930	2.1605	2.1605	1.0945	1.0956	1.0956	5.7587
O5	1.4208	2.3831	3.7674	4.9349		2.0890	2.0890	2.5953	2.5953	4.0734	4.0734	5.8704	5.0926	5.0926	0.9614
H6	1.1027	2.1602	2.7886	4.2135	2.0890		1.7736	2.4958	3.0570	2.5649	3.1128	4.8952	4.4344	4.7747	2.3292
H7	1.1027	2.1602	2.7886	4.2135	2.0890	1.7736		3.0570	2.4958	3.1128	2.5649	4.8952	4.7747	4.4344	2.3292
H8	2.1395	1.0973	2.1687	2.7930	2.5953	2.4958	3.0570		1.7570	2.5215	3.0724	3.7985	2.6141	3.1525	3.4791
H9	2.1395	1.0973	2.1687	2.7930	2.5953	3.0570	2.4958	1.7570		3.0724	2.5215	3.7985	3.1525	2.6141	3.4791
H10	2.7789	2.1614	1.0982	2.1605	4.0734	2.5649	3.1128	2.5215	3.0724		1.7541	2.5015	2.5265	3.0793	4.6651
H11	2.7789	2.1614	1.0982	2.1605	4.0734	3.1128	2.5649	3.0724	2.5215	1.7541		2.5015	3.0793	2.5265	4.6651
H12	4.7258	3.5050	2.1831	1.0945	5.8704	4.8952	4.8952	3.7985	3.7985	2.5015	2.5015		1.7687	1.7687	6.6372
H13	4.2375	2.8188	2.1806	1.0956	5.0926	4.4344	4.7747	2.6141	3.1525	2.5265	3.0793	1.7687		1.7668	5.9580
H14	4.2375	2.8188	2.1806	1.0956	5.0926	4.7747	4.4344	3.1525	2.6141	3.0793	2.5265	1.7687	1.7668		5.9580
H15	1.9479	3.2221	4.4787	5.7587	0.9614	2.3292	2.3292	3.4791	3.4791	4.6651	4.6651	6.6372	5.9580	5.9580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.183	C1	C2	H8	108.419
C1	C2	H9	108.419	C1	O5	H15	108.153
C2	C1	O5	108.085	C2	C1	H6	109.718
C2	C1	H7	109.718	C2	C3	C4	112.891
C2	C3	H10	109.462	C2	C3	H11	109.462
C3	C2	H8	110.095	C3	C2	H9	110.095
C3	C4	H12	111.418	C3	C4	H13	111.147
C3	C4	H14	111.147	C4	C3	H10	109.402
C4	C3	H11	109.402	O5	C1	H6	111.127
O5	C1	H7	111.127	H6	C1	H7	107.063
H8	C2	H9	106.382	H10	C3	H11	105.988
H12	C4	H13	107.732	H12	C4	H14	107.732
H13	C4	H14	107.482

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.072
2	C	-0.145
3	C	-0.167
4	C	-0.377
5	O	-0.422
6	H	0.082
7	H	0.082
8	H	0.103
9	H	0.103
10	H	0.094
11	H	0.094
12	H	0.110
13	H	0.115
14	H	0.115
15	H	0.284

	x	y	z	Total
	0.280	-1.354	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	8.760	0.081	0.000
y	0.081	6.837	0.000
z	0.000	0.000	6.465

<r²>	187.360
(<r²>)^1/2	13.688

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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