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	hartrees
Energy at 0K	-233.562920
Energy at 298.15K	-233.574147
HF Energy	-233.562920
Nuclear repulsion energy	185.191675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3724	42.45
2	A'	3137	2987	33.44
3	A'	3066	2919	48.74
4	A'	3055	2909	26.39
5	A'	3049	2903	22.40
6	A'	3024	2880	51.67
7	A'	1530	1457	3.33
8	A'	1513	1441	6.90
9	A'	1501	1429	1.53
10	A'	1496	1424	0.27
11	A'	1462	1392	10.23
12	A'	1418	1351	3.53
13	A'	1396	1330	2.47
14	A'	1310	1248	24.77
15	A'	1245	1186	44.14
16	A'	1135	1081	34.49
17	A'	1109	1056	52.32
18	A'	1085	1034	12.29
19	A'	1029	980	0.87
20	A'	916	873	11.80
21	A'	448	426	14.19
22	A'	401	382	0.09
23	A'	187	178	2.54
24	A"	3133	2984	61.99
25	A"	3117	2968	34.86
26	A"	3083	2936	4.46
27	A"	3059	2913	40.81
28	A"	1505	1433	9.32
29	A"	1326	1262	0.03
30	A"	1318	1255	1.24
31	A"	1251	1191	0.42
32	A"	1188	1132	2.06
33	A"	952	907	0.18
34	A"	813	774	1.38
35	A"	740	705	1.16
36	A"	358	341	141.32
37	A"	236	225	0.45
38	A"	122	116	2.92
39	A"	104	99	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.353	0.000
C2	0.000	0.341	0.000
C3	-1.168	-0.643	0.000
C4	-2.521	0.065	0.000
O5	2.357	0.645	0.000
H6	1.436	-0.995	0.890
H7	1.436	-0.995	-0.890
H8	-0.056	0.993	0.881
H9	-0.056	0.993	-0.881
H10	-1.096	-1.297	0.879
H11	-1.096	-1.297	-0.879
H12	-3.349	-0.650	0.000
H13	-2.627	0.702	0.884
H14	-2.627	0.702	-0.884
H15	3.223	0.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5169	2.5332	3.8925	1.4189	1.1004	1.1004	2.1354	2.1354	2.7638	2.7638	4.7070	4.2072	4.2072	1.9623
C2	1.5169		1.5270	2.5363	2.3763	2.1536	2.1536	1.0971	1.0971	2.1576	2.1576	3.4924	2.7949	2.7949	3.2253
C3	2.5332	1.5270		1.5273	3.7526	2.7739	2.7739	2.1651	2.1651	1.0978	1.0978	2.1811	2.1725	2.1725	4.4764
C4	3.8925	2.5363	1.5273		4.9124	4.1921	4.1921	2.7776	2.7776	2.1582	2.1582	1.0935	1.0949	1.0949	5.7468
O5	1.4189	2.3763	3.7526	4.9124		2.0810	2.0810	2.5916	2.5916	4.0576	4.0576	5.8507	5.0615	5.0615	0.9623
H6	1.1004	2.1536	2.7739	4.1921	2.0810		1.7792	2.4853	3.0513	2.5496	3.1029	4.8790	4.4031	4.7467	2.3409
H7	1.1004	2.1536	2.7739	4.1921	2.0810	1.7792		3.0513	2.4853	3.1029	2.5496	4.8790	4.7467	4.4031	2.3409
H8	2.1354	1.0971	2.1651	2.7776	2.5916	2.4853	3.0513		1.7613	2.5146	3.0691	3.7839	2.5873	3.1316	3.4806
H9	2.1354	1.0971	2.1651	2.7776	2.5916	3.0513	2.4853	1.7613		3.0691	2.5146	3.7839	3.1316	2.5873	3.4806
H10	2.7638	2.1576	1.0978	2.1582	4.0576	2.5496	3.1029	2.5146	3.0691		1.7578	2.5035	2.5180	3.0737	4.6635
H11	2.7638	2.1576	1.0978	2.1582	4.0576	3.1029	2.5496	3.0691	2.5146	1.7578		2.5035	3.0737	2.5180	4.6635
H12	4.7070	3.4924	2.1811	1.0935	5.8507	4.8790	4.8790	3.7839	3.7839	2.5035	2.5035		1.7695	1.7695	6.6304
H13	4.2072	2.7949	2.1725	1.0949	5.0615	4.4031	4.7467	2.5873	3.1316	2.5180	3.0737	1.7695		1.7675	5.9355
H14	4.2072	2.7949	2.1725	1.0949	5.0615	4.7467	4.4031	3.1316	2.5873	3.0737	2.5180	1.7695	1.7675		5.9355
H15	1.9623	3.2253	4.4764	5.7468	0.9623	2.3409	2.3409	3.4806	3.4806	4.6635	4.6635	6.6304	5.9355	5.9355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.654	C1	C2	H8	108.491
C1	C2	H9	108.491	C1	O5	H15	109.491
C2	C1	O5	108.029	C2	C1	H6	109.715
C2	C1	H7	109.715	C2	C3	C4	112.284
C2	C3	H10	109.483	C2	C3	H11	109.483
C3	C2	H8	110.114	C3	C2	H9	110.114
C3	C4	H12	111.588	C3	C4	H13	110.810
C3	C4	H14	110.810	C4	C3	H10	109.518
C4	C3	H11	109.518	O5	C1	H6	110.751
O5	C1	H7	110.751	H6	C1	H7	107.878
H8	C2	H9	106.784	H10	C3	H11	106.381
H12	C4	H13	107.919	H12	C4	H14	107.919
H13	C4	H14	107.640

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

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

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	-0.081
2	C	-0.326
3	C	-0.205
4	C	-0.550
5	O	-0.560
6	H	0.130
7	H	0.130
8	H	0.164
9	H	0.164
10	H	0.150
11	H	0.150
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.363

	x	y	z	Total
	0.198	-1.704	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	8.942	0.089	0.000
y	0.089	7.485	0.000
z	0.000	0.000	6.973

<r²>	186.545
(<r²>)^1/2	13.658

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

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

States and conformations

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