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	hartrees
Energy at 0K	-233.613698
Energy at 298.15K	-233.624932
HF Energy	-233.613698
Nuclear repulsion energy	185.442236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3929	3929	36.78
2	A'	3121	3121	28.13
3	A'	3058	3058	38.71
4	A'	3041	3041	28.07
5	A'	3038	3038	10.74
6	A'	3006	3006	45.45
7	A'	1533	1533	3.23
8	A'	1512	1512	7.30
9	A'	1500	1500	1.21
10	A'	1493	1493	0.28
11	A'	1473	1473	4.52
12	A'	1414	1414	4.34
13	A'	1399	1399	4.40
14	A'	1321	1321	33.92
15	A'	1259	1259	40.18
16	A'	1137	1137	24.04
17	A'	1110	1110	56.53
18	A'	1087	1087	7.62
19	A'	1031	1031	0.78
20	A'	917	917	12.41
21	A'	448	448	13.11
22	A'	401	401	0.09
23	A'	186	186	2.30
24	A"	3116	3116	67.83
25	A"	3104	3104	12.43
26	A"	3070	3070	3.20
27	A"	3040	3040	40.21
28	A"	1503	1503	9.28
29	A"	1331	1331	0.08
30	A"	1325	1325	0.52
31	A"	1253	1253	0.30
32	A"	1192	1192	2.43
33	A"	955	955	0.30
34	A"	818	818	1.37
35	A"	744	744	2.35
36	A"	362	362	126.48
37	A"	228	228	0.43
38	A"	118	118	1.25
39	A"	98	98	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.349	0.000
C2	0.000	0.337	0.000
C3	-1.165	-0.649	0.000
C4	-2.518	0.058	0.000
O5	2.349	0.658	0.000
H6	1.439	-0.990	0.888
H7	1.439	-0.990	-0.888
H8	-0.056	0.987	0.879
H9	-0.056	0.987	-0.879
H10	-1.092	-1.301	0.877
H11	-1.092	-1.301	-0.877
H12	-3.344	-0.656	0.000
H13	-2.623	0.694	0.882
H14	-2.623	0.694	-0.882
H15	3.208	0.233	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5155	2.5341	3.8912	1.4174	1.0989	1.0989	2.1302	2.1302	2.7647	2.7647	4.7059	4.2028	4.2028	1.9458
C2	1.5155		1.5257	2.5338	2.3707	2.1493	2.1493	1.0948	1.0948	2.1545	2.1545	3.4886	2.7904	2.7904	3.2099
C3	2.5341	1.5257		1.5267	3.7488	2.7719	2.7719	2.1628	2.1628	1.0955	1.0955	2.1795	2.1696	2.1696	4.4611
C4	3.8912	2.5338	1.5267		4.9042	4.1886	4.1886	2.7751	2.7751	2.1564	2.1564	1.0914	1.0929	1.0929	5.7293
O5	1.4174	2.3707	3.7488	4.9042		2.0820	2.0820	2.5813	2.5813	4.0550	4.0550	5.8429	5.0497	5.0497	0.9588
H6	1.0989	2.1493	2.7719	4.1886	2.0820		1.7763	2.4784	3.0439	2.5492	3.1008	4.8762	4.3971	4.7401	2.3274
H7	1.0989	2.1493	2.7719	4.1886	2.0820	1.7763		3.0439	2.4784	3.1008	2.5492	4.8762	4.7401	4.3971	2.3274
H8	2.1302	1.0948	2.1628	2.7751	2.5813	2.4784	3.0439		1.7581	2.5111	3.0644	3.7798	2.5839	3.1271	3.4633
H9	2.1302	1.0948	2.1628	2.7751	2.5813	3.0439	2.4784	1.7581		3.0644	2.5111	3.7798	3.1271	2.5839	3.4633
H10	2.7647	2.1545	1.0955	2.1564	4.0550	2.5492	3.1008	2.5111	3.0644		1.7545	2.5021	2.5148	3.0692	4.6486
H11	2.7647	2.1545	1.0955	2.1564	4.0550	3.1008	2.5492	3.0644	2.5111	1.7545		2.5021	3.0692	2.5148	4.6486
H12	4.7059	3.4886	2.1795	1.0914	5.8429	4.8762	4.8762	3.7798	3.7798	2.5021	2.5021		1.7667	1.7667	6.6126
H13	4.2028	2.7904	2.1696	1.0929	5.0497	4.3971	4.7401	2.5839	3.1271	2.5148	3.0692	1.7667		1.7644	5.9156
H14	4.2028	2.7904	2.1696	1.0929	5.0497	4.7401	4.3971	3.1271	2.5839	3.0692	2.5148	1.7667	1.7644		5.9156
H15	1.9458	3.2099	4.4611	5.7293	0.9588	2.3274	2.3274	3.4633	3.4633	4.6486	4.6486	6.6126	5.9156	5.9156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.869	C1	C2	H8	108.309
C1	C2	H9	108.309	C1	O5	H15	108.402
C2	C1	O5	107.817	C2	C1	H6	109.557
C2	C1	H7	109.557	C2	C3	C4	112.223
C2	C3	H10	109.468	C2	C3	H11	109.468
C3	C2	H8	110.162	C3	C2	H9	110.162
C3	C4	H12	111.628	C3	C4	H13	110.749
C3	C4	H14	110.749	C4	C3	H10	109.550
C4	C3	H11	109.550	O5	C1	H6	111.028
O5	C1	H7	111.028	H6	C1	H7	107.845
H8	C2	H9	106.821	H10	C3	H11	106.412
H12	C4	H13	107.958	H12	C4	H14	107.958
H13	C4	H14	107.647

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

using model chemistry: M06-2X/6-311G**

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	-0.041
2	C	-0.310
3	C	-0.319
4	C	-0.379
5	O	-0.427
6	H	0.115
7	H	0.115
8	H	0.151
9	H	0.151
10	H	0.141
11	H	0.141
12	H	0.138
13	H	0.136
14	H	0.136
15	H	0.253

	x	y	z	Total
	0.304	-1.567	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	8.898	0.034	0.000
y	0.034	7.064	0.000
z	0.000	0.000	6.552

<r²>	185.831
(<r²>)^1/2	13.632

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

using model chemistry: M06-2X/6-311G**

States and conformations

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