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	hartrees
Energy at 0K	-233.469364
Energy at 298.15K	-233.480511
HF Energy	-233.469364
Nuclear repulsion energy	185.568674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3730	30.28
2	A'	3125	2999	34.42
3	A'	3052	2928	50.41
4	A'	3046	2922	19.41
5	A'	3033	2911	21.84
6	A'	2988	2867	55.03
7	A'	1526	1464	4.06
8	A'	1507	1446	7.75
9	A'	1494	1433	1.35
10	A'	1488	1428	0.05
11	A'	1462	1403	6.05
12	A'	1413	1356	4.48
13	A'	1398	1341	2.46
14	A'	1316	1262	19.53
15	A'	1251	1200	39.02
16	A'	1128	1082	6.16
17	A'	1091	1047	45.79
18	A'	1081	1037	50.00
19	A'	1022	981	0.34
20	A'	917	880	13.65
21	A'	443	425	13.68
22	A'	398	382	0.11
23	A'	185	177	2.62
24	A"	3120	2994	58.99
25	A"	3099	2974	31.21
26	A"	3063	2939	4.36
27	A"	3019	2897	44.79
28	A"	1496	1435	9.19
29	A"	1328	1275	0.01
30	A"	1321	1268	1.13
31	A"	1253	1202	0.14
32	A"	1190	1142	1.77
33	A"	958	919	0.02
34	A"	819	786	1.11
35	A"	751	720	2.57
36	A"	266	255	122.08
37	A"	249	239	2.97
38	A"	115	111	1.15
39	A"	108	104	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	-0.346	0.000
C2	0.000	0.342	0.000
C3	-1.164	-0.638	0.000
C4	-2.518	0.056	0.000
O5	2.357	0.646	0.000
H6	1.429	-0.991	0.887
H7	1.429	-0.991	-0.887
H8	-0.059	0.993	0.879
H9	-0.059	0.993	-0.879
H10	-1.091	-1.293	0.876
H11	-1.091	-1.293	-0.876
H12	-3.338	-0.666	0.000
H13	-2.634	0.692	0.882
H14	-2.634	0.692	-0.882
H15	3.211	0.210	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5109	2.5266	3.8839	1.4173	1.1000	1.1000	2.1300	2.1300	2.7563	2.7563	4.6941	4.2064	4.2064	1.9472
C2	1.5109		1.5213	2.5339	2.3766	2.1459	2.1459	1.0953	1.0953	2.1512	2.1512	3.4866	2.8001	2.8001	3.2142
C3	2.5266	1.5213		1.5207	3.7482	2.7636	2.7636	2.1571	2.1571	1.0964	1.0964	2.1737	2.1695	2.1695	4.4571
C4	3.8839	2.5339	1.5207		4.9104	4.1785	4.1785	2.7742	2.7742	2.1501	2.1501	1.0926	1.0937	1.0937	5.7312
O5	1.4173	2.3766	3.7482	4.9104		2.0808	2.0808	2.5938	2.5938	4.0514	4.0514	5.8441	5.0689	5.0689	0.9595
H6	1.1000	2.1459	2.7636	4.1785	2.0808		1.7744	2.4799	3.0443	2.5376	3.0901	4.8595	4.3981	4.7406	2.3252
H7	1.1000	2.1459	2.7636	4.1785	2.0808	1.7744		3.0443	2.4799	3.0901	2.5376	4.8595	4.7406	4.3981	2.3252
H8	2.1300	1.0953	2.1571	2.7742	2.5938	2.4799	3.0443		1.7571	2.5078	3.0607	3.7784	2.5932	3.1343	3.4756
H9	2.1300	1.0953	2.1571	2.7742	2.5938	3.0443	2.4799	1.7571		3.0607	2.5078	3.7784	3.1343	2.5932	3.4756
H10	2.7563	2.1512	1.0964	2.1501	4.0514	2.5376	3.0901	2.5078	3.0607		1.7522	2.4920	2.5144	3.0681	4.6404
H11	2.7563	2.1512	1.0964	2.1501	4.0514	3.0901	2.5376	3.0607	2.5078	1.7522		2.4920	3.0681	2.5144	4.6404
H12	4.6941	3.4866	2.1737	1.0926	5.8441	4.8595	4.8595	3.7784	3.7784	2.4920	2.4920		1.7655	1.7655	6.6076
H13	4.2064	2.8001	2.1695	1.0937	5.0689	4.3981	4.7406	2.5932	3.1343	2.5144	3.0681	1.7655		1.7640	5.9316
H14	4.2064	2.8001	2.1695	1.0937	5.0689	4.7406	4.3981	3.1343	2.5932	3.0681	2.5144	1.7655	1.7640		5.9316
H15	1.9472	3.2142	4.4571	5.7312	0.9595	2.3252	2.3252	3.4756	3.4756	4.6404	4.6404	6.6076	5.9316	5.9316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.864	C1	C2	H8	108.572
C1	C2	H9	108.572	C1	O5	H15	108.484
C2	C1	O5	108.470	C2	C1	H6	109.544
C2	C1	H7	109.544	C2	C3	C4	112.806
C2	C3	H10	109.456	C2	C3	H11	109.456
C3	C2	H8	109.983	C3	C2	H9	109.983
C3	C4	H12	111.508	C3	C4	H13	111.112
C3	C4	H14	111.112	C4	C3	H10	109.411
C4	C3	H11	109.411	O5	C1	H6	110.873
O5	C1	H7	110.873	H6	C1	H7	107.523
H8	C2	H9	106.660	H10	C3	H11	106.079
H12	C4	H13	107.711	H12	C4	H14	107.711
H13	C4	H14	107.501

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

using model chemistry: PBE1PBE/TZVP

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	-0.128
2	C	-0.180
3	C	-0.205
4	C	-0.356
5	O	-0.358
6	H	0.090
7	H	0.090
8	H	0.110
9	H	0.110
10	H	0.105
11	H	0.105
12	H	0.126
13	H	0.113
14	H	0.113
15	H	0.264

	x	y	z	Total
	0.241	-1.611	0.000	1.629
CHELPG
AIM
ESP

<r²>	185.845
(<r²>)^1/2	13.633

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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