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	hartrees
Energy at 0K	-233.231958
Energy at 298.15K	-233.243156
HF Energy	-233.067978
Nuclear repulsion energy	183.422012

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	43.34
3	A'	3068	3068	39.51
4	A'	3058	3058	24.70
5	A'	3040	3040	37.72
6	A'	3017	3017	40.55
7	A'	1588	1588	1.79
8	A'	1573	1573	7.53
9	A'	1561	1561	0.63
10	A'	1557	1557	0.67
11	A'	1482	1482	3.49
12	A'	1475	1475	7.07
13	A'	1430	1430	1.68
14	A'	1362	1362	6.57
15	A'	1265	1265	47.33
16	A'	1144	1144	0.61
17	A'	1091	1091	3.78
18	A'	1040	1040	50.59
19	A'	994	994	22.48
20	A'	926	926	25.44
21	A'	438	438	16.69
22	A'	405	405	0.27
23	A'	189	189	3.86
24	A"	3136	3136	83.23
25	A"	3119	3119	30.49
26	A"	3072	3072	11.38
27	A"	3054	3054	47.91
28	A"	1563	1563	7.36
29	A"	1363	1363	0.04
30	A"	1354	1354	1.59
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	163.67
37	A"	247	247	1.62
38	A"	113	113	9.47
39	A"	112	112	0.64

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	-0.678	0.000
H13	-2.655	0.683	0.886
H14	-2.655	0.683	-0.886
H15	3.270	0.299	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5240	2.5529	3.9234	1.4630	1.0999	1.0999	2.1407	2.1407	2.7832	2.7832	4.7347	4.2397	4.2397	2.0232
C2	1.5240		1.5399	2.5608	2.4020	2.1672	2.1672	1.0971	1.0971	2.1692	2.1692	3.5148	2.8209	2.8209	3.2701
C3	2.5529	1.5399		1.5384	3.8009	2.8049	2.8049	2.1757	2.1757	1.0993	1.0993	2.1888	2.1839	2.1839	4.5500
C4	3.9234	2.5608	1.5384		4.9619	4.2340	4.2340	2.8010	2.8010	2.1678	2.1678	1.0953	1.0961	1.0961	5.8202
O5	1.4630	2.4020	3.8009	4.9619		2.1172	2.1172	2.6030	2.6030	4.1112	4.1112	5.9025	5.1077	5.1077	0.9765
H6	1.0999	2.1672	2.8049	4.2340	2.1172		1.7791	2.4967	3.0607	2.5845	3.1324	4.9189	4.4462	4.7875	2.3983
H7	1.0999	2.1672	2.8049	4.2340	2.1172	1.7791		3.0607	2.4967	3.1324	2.5845	4.9189	4.7875	4.4462	2.3983
H8	2.1407	1.0971	2.1757	2.8010	2.6030	2.4967	3.0607		1.7618	2.5255	3.0789	3.8068	2.6160	3.1565	3.5086
H9	2.1407	1.0971	2.1757	2.8010	2.6030	3.0607	2.4967	1.7618		3.0789	2.5255	3.8068	3.1565	2.6160	3.5086
H10	2.7832	2.1692	1.0993	2.1678	4.1112	2.5845	3.1324	2.5255	3.0789		1.7605	2.5092	2.5283	3.0838	4.7451
H11	2.7832	2.1692	1.0993	2.1678	4.1112	3.1324	2.5845	3.0789	2.5255	1.7605		2.5092	3.0838	2.5283	4.7451
H12	4.7347	3.5148	2.1888	1.0953	5.9025	4.9189	4.9189	3.8068	3.8068	2.5092	2.5092		1.7724	1.7724	6.7081
H13	4.2397	2.8209	2.1839	1.0961	5.1077	4.4462	4.7875	2.6160	3.1565	2.5283	3.0838	1.7724		1.7710	6.0033
H14	4.2397	2.8209	2.1839	1.0961	5.1077	4.7875	4.4462	3.1565	2.6160	3.0838	2.5283	1.7724	1.7710		6.0033
H15	2.0232	3.2701	4.5500	5.8202	0.9765	2.3983	2.3983	3.5086	3.5086	4.7451	4.7451	6.7081	6.0033	6.0033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.865	C1	C2	H8	108.418
C1	C2	H9	108.418	C1	O5	H15	110.473
C2	C1	O5	107.039	C2	C1	H6	110.326
C2	C1	H7	110.326	C2	C3	C4	112.586
C2	C3	H10	109.422	C2	C3	H11	109.422
C3	C2	H8	110.059	C3	C2	H9	110.059
C3	C4	H12	111.306	C3	C4	H13	110.859
C3	C4	H14	110.859	C4	C3	H10	109.410
C4	C3	H11	109.410	O5	C1	H6	110.606
O5	C1	H7	110.606	H6	C1	H7	107.954
H8	C2	H9	106.820	H10	C3	H11	106.401
H12	C4	H13	107.953	H12	C4	H14	107.953
H13	C4	H14	107.769

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

using model chemistry: B2PLYP/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	-0.017
2	C	-0.237
3	C	-0.261
4	C	-0.406
5	O	-0.639
6	H	0.122
7	H	0.122
8	H	0.146
9	H	0.146
10	H	0.127
11	H	0.127
12	H	0.133
13	H	0.136
14	H	0.136
15	H	0.362

	x	y	z	Total
	0.243	-1.861	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	8.163	0.154	0.000
y	0.154	6.449	0.000
z	0.000	0.000	6.048

<r²>	189.630
(<r²>)^1/2	13.771

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

using model chemistry: B2PLYP/6-31G

States and conformations

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