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	hartrees
Energy at 0K	-233.599558
Energy at 298.15K	-233.610700
HF Energy	-233.599558
Nuclear repulsion energy	185.817723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3751	28.86
2	A'	3131	3006	39.47
3	A'	3057	2935	54.87
4	A'	3052	2930	21.88
5	A'	3039	2917	23.49
6	A'	2988	2869	59.85
7	A'	1529	1468	2.79
8	A'	1510	1450	6.29
9	A'	1498	1438	1.14
10	A'	1490	1431	0.04
11	A'	1467	1409	4.85
12	A'	1413	1357	3.70
13	A'	1395	1339	3.52
14	A'	1313	1261	27.96
15	A'	1251	1201	38.08
16	A'	1128	1083	9.69
17	A'	1096	1052	56.90
18	A'	1082	1039	30.12
19	A'	1026	985	0.65
20	A'	915	879	12.91
21	A'	437	420	13.01
22	A'	392	376	0.14
23	A'	177	170	2.39
24	A"	3125	3001	66.94
25	A"	3104	2980	38.65
26	A"	3068	2946	4.36
27	A"	3020	2899	53.40
28	A"	1500	1440	8.40
29	A"	1325	1273	0.07
30	A"	1320	1267	0.89
31	A"	1250	1200	0.24
32	A"	1189	1141	2.29
33	A"	954	916	0.08
34	A"	816	784	1.22
35	A"	746	716	2.54
36	A"	284	273	120.24
37	A"	248	238	0.44
38	A"	113	108	2.40
39	A"	109	104	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.339	0.000
C2	0.000	0.336	0.000
C3	-1.160	-0.647	0.000
C4	-2.516	0.040	0.000
O5	2.343	0.668	0.000
H6	1.441	-0.982	0.886
H7	1.441	-0.982	-0.886
H8	-0.059	0.987	0.876
H9	-0.059	0.987	-0.876
H10	-1.082	-1.301	0.874
H11	-1.082	-1.301	-0.874
H12	-3.332	-0.683	0.000
H13	-2.634	0.675	0.880
H14	-2.634	0.675	-0.880
H15	3.200	0.242	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5103	2.5291	3.8849	1.4143	1.0982	1.0982	2.1249	2.1249	2.7582	2.7582	4.6949	4.2046	4.2046	1.9384
C2	1.5103		1.5206	2.5329	2.3666	2.1445	2.1445	1.0932	1.0932	2.1484	2.1484	3.4840	2.7974	2.7974	3.2012
C3	2.5291	1.5206		1.5204	3.7417	2.7673	2.7673	2.1567	2.1567	1.0943	1.0943	2.1723	2.1671	2.1671	4.4492
C4	3.8849	2.5329	1.5204		4.8992	4.1811	4.1811	2.7748	2.7748	2.1490	2.1490	1.0905	1.0916	1.0916	5.7189
O5	1.4143	2.3666	3.7417	4.8992		2.0792	2.0792	2.5768	2.5768	4.0465	4.0465	5.8334	5.0541	5.0541	0.9567
H6	1.0982	2.1445	2.7673	4.1811	2.0792		1.7716	2.4754	3.0385	2.5427	3.0925	4.8629	4.3983	4.7397	2.3192
H7	1.0982	2.1445	2.7673	4.1811	2.0792	1.7716		3.0385	2.4754	3.0925	2.5427	4.8629	4.7397	4.3983	2.3192
H8	2.1249	1.0932	2.1567	2.7748	2.5768	2.4754	3.0385		1.7527	2.5064	3.0573	3.7773	2.5936	3.1325	3.4558
H9	2.1249	1.0932	2.1567	2.7748	2.5768	3.0385	2.4754	1.7527		3.0573	2.5064	3.7773	3.1325	2.5936	3.4558
H10	2.7582	2.1484	1.0943	2.1490	4.0465	2.5427	3.0925	2.5064	3.0573		1.7488	2.4913	2.5121	3.0642	4.6346
H11	2.7582	2.1484	1.0943	2.1490	4.0465	3.0925	2.5427	3.0573	2.5064	1.7488		2.4913	3.0642	2.5121	4.6346
H12	4.6949	3.4840	2.1723	1.0905	5.8334	4.8629	4.8629	3.7773	3.7773	2.4913	2.4913		1.7624	1.7624	6.5966
H13	4.2046	2.7974	2.1671	1.0916	5.0541	4.3983	4.7397	2.5936	3.1325	2.5121	3.0642	1.7624		1.7607	5.9153
H14	4.2046	2.7974	2.1671	1.0916	5.0541	4.7397	4.3983	3.1325	2.5936	3.0642	2.5121	1.7624	1.7607		5.9153
H15	1.9384	3.2012	4.4492	5.7189	0.9567	2.3192	2.3192	3.4558	3.4558	4.6346	4.6346	6.5966	5.9153	5.9153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.113	C1	C2	H8	108.334
C1	C2	H9	108.334	C1	O5	H15	108.127
C2	C1	O5	107.993	C2	C1	H6	109.578
C2	C1	H7	109.578	C2	C3	C4	112.797
C2	C3	H10	109.406	C2	C3	H11	109.406
C3	C2	H8	110.127	C3	C2	H9	110.127
C3	C4	H12	111.550	C3	C4	H13	111.064
C3	C4	H14	111.064	C4	C3	H10	109.466
C4	C3	H11	109.466	O5	C1	H6	111.076
O5	C1	H7	111.076	H6	C1	H7	107.533
H8	C2	H9	106.571	H10	C3	H11	106.078
H12	C4	H13	107.737	H12	C4	H14	107.737
H13	C4	H14	107.506

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

using model chemistry: B1B95/6-311G**

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	-0.020
2	C	-0.277
3	C	-0.284
4	C	-0.331
5	O	-0.405
6	H	0.100
7	H	0.100
8	H	0.134
9	H	0.134
10	H	0.123
11	H	0.123
12	H	0.121
13	H	0.120
14	H	0.120
15	H	0.241

	x	y	z	Total
	0.332	-1.516	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	8.963	0.025	0.000
y	0.025	7.163	0.000
z	0.000	0.000	6.658

<r²>	185.192
(<r²>)^1/2	13.609

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

using model chemistry: B1B95/6-311G**

States and conformations

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