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	hartrees
Energy at 0K	-232.089185
Energy at 298.15K	-232.100579
HF Energy	-232.089185
Nuclear repulsion energy	184.478195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4064	3657	25.10
2	A'	3273	2945	83.35
3	A'	3223	2900	47.23
4	A'	3202	2882	111.50
5	A'	3193	2874	24.05
6	A'	3184	2865	52.54
7	A'	1675	1507	4.20
8	A'	1660	1494	9.39
9	A'	1650	1484	0.52
10	A'	1647	1482	1.91
11	A'	1589	1430	8.26
12	A'	1566	1409	6.98
13	A'	1533	1379	0.86
14	A'	1450	1305	7.46
15	A'	1326	1194	69.43
16	A'	1212	1090	1.75
17	A'	1155	1039	35.85
18	A'	1137	1024	78.36
19	A'	1063	957	2.76
20	A'	978	881	22.86
21	A'	463	417	18.71
22	A'	422	380	0.22
23	A'	199	179	4.74
24	A"	3287	2958	199.54
25	A"	3270	2943	10.49
26	A"	3238	2914	47.33
27	A"	3224	2901	11.86
28	A"	1647	1482	9.65
29	A"	1441	1297	0.70
30	A"	1440	1296	0.41
31	A"	1368	1232	0.44
32	A"	1298	1168	4.60
33	A"	1045	941	0.00
34	A"	899	809	1.02
35	A"	819	737	3.00
36	A"	283	255	210.03
37	A"	254	229	1.34
38	A"	120	108	3.72
39	A"	115	103	9.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.358	0.000
C2	0.000	0.339	0.000
C3	-1.175	-0.653	0.000
C4	-2.541	0.053	0.000
O5	2.372	0.663	0.000
H6	1.458	-0.986	0.880
H7	1.458	-0.986	-0.880
H8	-0.056	0.982	0.871
H9	-0.056	0.982	-0.871
H10	-1.106	-1.300	0.871
H11	-1.106	-1.300	-0.871
H12	-3.354	-0.665	0.000
H13	-2.652	0.683	0.877
H14	-2.652	0.683	-0.877
H15	3.262	0.324	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5227	2.5458	3.9159	1.4425	1.0865	1.0865	2.1318	2.1318	2.7743	2.7743	4.7178	4.2306	4.2306	2.0268
C2	1.5227		1.5378	2.5567	2.3941	2.1581	2.1581	1.0846	1.0846	2.1607	2.1607	3.5012	2.8143	2.8143	3.2622
C3	2.5458	1.5378		1.5373	3.7834	2.7962	2.7962	2.1648	2.1648	1.0873	1.0873	2.1792	2.1761	2.1761	4.5435
C4	3.9159	2.5567	1.5373		4.9504	4.2242	4.2242	2.7921	2.7921	2.1555	2.1555	1.0851	1.0855	1.0855	5.8091
O5	1.4425	2.3941	3.7834	4.9504		2.0814	2.0814	2.5994	2.5994	4.0880	4.0880	5.8782	5.0999	5.0999	0.9527
H6	1.0865	2.1581	2.7962	4.2242	2.0814		1.7610	2.4839	3.0393	2.5833	3.1214	4.9026	4.4360	4.7714	2.3974
H7	1.0865	2.1581	2.7962	4.2242	2.0814	1.7610		3.0393	2.4839	3.1214	2.5833	4.9026	4.7714	4.4360	2.3974
H8	2.1318	1.0846	2.1648	2.7921	2.5994	2.4839	3.0393		1.7422	2.5124	3.0575	3.7882	2.6130	3.1438	3.4934
H9	2.1318	1.0846	2.1648	2.7921	2.5994	3.0393	2.4839	1.7422		3.0575	2.5124	3.7882	3.1438	2.6130	3.4934
H10	2.7743	2.1607	1.0873	2.1555	4.0880	2.5833	3.1214	2.5124	3.0575		1.7429	2.4930	2.5140	3.0622	4.7412
H11	2.7743	2.1607	1.0873	2.1555	4.0880	3.1214	2.5833	3.0575	2.5124	1.7429		2.4930	3.0622	2.5140	4.7412
H12	4.7178	3.5012	2.1792	1.0851	5.8782	4.9026	4.9026	3.7882	3.7882	2.4930	2.4930		1.7548	1.7548	6.6899
H13	4.2306	2.8143	2.1761	1.0855	5.0999	4.4360	4.7714	2.6130	3.1438	2.5140	3.0622	1.7548		1.7539	5.9896
H14	4.2306	2.8143	2.1761	1.0855	5.0999	4.7714	4.4360	3.1438	2.6130	3.0622	2.5140	1.7548	1.7539		5.9896
H15	2.0268	3.2622	4.5435	5.8091	0.9527	2.3974	2.3974	3.4934	3.4934	4.7412	4.7412	6.6899	5.9896	5.9896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.570	C1	C2	H8	108.532
C1	C2	H9	108.532	C1	O5	H15	114.036
C2	C1	O5	107.650	C2	C1	H6	110.490
C2	C1	H7	110.490	C2	C3	C4	112.486
C2	C3	H10	109.595	C2	C3	H11	109.595
C3	C2	H8	110.079	C3	C2	H9	110.079
C3	C4	H12	111.232	C3	C4	H13	110.955
C3	C4	H14	110.955	C4	C3	H10	109.223
C4	C3	H11	109.223	O5	C1	H6	109.973
O5	C1	H7	109.973	H6	C1	H7	108.267
H8	C2	H9	106.867	H10	C3	H11	106.541
H12	C4	H13	107.886	H12	C4	H14	107.886
H13	C4	H14	107.777

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

using model chemistry: HF/LANL2DZ

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	-0.107
2	C	-0.253
3	C	-0.269
4	C	-0.552
5	O	-0.645
6	H	0.145
7	H	0.145
8	H	0.169
9	H	0.169
10	H	0.147
11	H	0.147
12	H	0.175
13	H	0.168
14	H	0.168
15	H	0.389

	x	y	z	Total
	0.211	-2.122	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	7.649	0.095	0.000
y	0.095	6.085	0.000
z	0.000	0.000	5.692

<r²>	188.574
(<r²>)^1/2	13.732

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

using model chemistry: HF/LANL2DZ

States and conformations

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