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	hartrees
Energy at 0K	-233.418856
Energy at 298.15K	-233.430009
HF Energy	-233.418856
Nuclear repulsion energy	185.108002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3742	32.69
2	A'	3134	3014	34.75
3	A'	3055	2937	50.74
4	A'	3046	2929	21.91
5	A'	3039	2922	24.87
6	A'	2998	2883	54.31
7	A'	1498	1440	3.69
8	A'	1482	1425	6.03
9	A'	1471	1414	0.96
10	A'	1464	1408	0.30
11	A'	1444	1389	5.59
12	A'	1395	1341	3.08
13	A'	1378	1326	5.18
14	A'	1300	1250	30.81
15	A'	1242	1194	22.83
16	A'	1123	1080	11.08
17	A'	1095	1053	36.34
18	A'	1083	1041	55.69
19	A'	1028	988	0.43
20	A'	913	878	10.83
21	A'	443	426	12.54
22	A'	398	382	0.07
23	A'	186	179	2.29
24	A"	3128	3007	59.04
25	A"	3107	2987	34.00
26	A"	3073	2955	3.18
27	A"	3036	2919	36.93
28	A"	1470	1414	7.90
29	A"	1312	1261	0.03
30	A"	1304	1254	0.81
31	A"	1236	1188	0.09
32	A"	1174	1129	1.21
33	A"	944	908	0.00
34	A"	806	775	0.72
35	A"	736	707	2.35
36	A"	292	281	108.17
37	A"	246	237	0.97
38	A"	113	108	0.81
39	A"	105	101	5.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	-0.348	0.000
C2	0.000	0.341	0.000
C3	-1.166	-0.639	0.000
C4	-2.522	0.055	0.000
O5	2.359	0.650	0.000
H6	1.439	-0.994	0.892
H7	1.439	-0.994	-0.892
H8	-0.058	0.997	0.882
H9	-0.058	0.997	-0.882
H10	-1.092	-1.298	0.880
H11	-1.092	-1.298	-0.880
H12	-3.345	-0.672	0.000
H13	-2.639	0.694	0.887
H14	-2.639	0.694	-0.887
H15	3.218	0.219	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5136	2.5309	3.8904	1.4208	1.1050	1.1050	2.1364	2.1364	2.7624	2.7624	4.7042	4.2151	4.2151	1.9541
C2	1.5136		1.5236	2.5380	2.3793	2.1557	2.1557	1.1010	1.1010	2.1572	2.1572	3.4953	2.8064	2.8064	3.2200
C3	2.5309	1.5236		1.5229	3.7538	2.7762	2.7762	2.1642	2.1642	1.1019	1.1019	2.1792	2.1757	2.1757	4.4673
C4	3.8904	2.5380	1.5229		4.9171	4.1930	4.1930	2.7811	2.7811	2.1559	2.1559	1.0984	1.0995	1.0995	5.7419
O5	1.4208	2.3793	3.7538	4.9171		2.0844	2.0844	2.5968	2.5968	4.0597	4.0597	5.8556	5.0765	5.0765	0.9606
H6	1.1050	2.1557	2.7762	4.1930	2.0844		1.7839	2.4909	3.0582	2.5492	3.1048	4.8771	4.4133	4.7583	2.3306
H7	1.1050	2.1557	2.7762	4.1930	2.0844	1.7839		3.0582	2.4909	3.1048	2.5492	4.8771	4.7583	4.4133	2.3306
H8	2.1364	1.1010	2.1642	2.7811	2.5968	2.4909	3.0582		1.7647	2.5169	3.0728	3.7905	2.5985	3.1436	3.4808
H9	2.1364	1.1010	2.1642	2.7811	2.5968	3.0582	2.4909	1.7647		3.0728	2.5169	3.7905	3.1436	2.5985	3.4808
H10	2.7624	2.1572	1.1019	2.1559	4.0597	2.5492	3.1048	2.5169	3.0728		1.7609	2.4985	2.5218	3.0795	4.6533
H11	2.7624	2.1572	1.1019	2.1559	4.0597	3.1048	2.5492	3.0728	2.5169	1.7609		2.4985	3.0795	2.5218	4.6533
H12	4.7042	3.4953	2.1792	1.0984	5.8556	4.8771	4.8771	3.7905	3.7905	2.4985	2.4985		1.7752	1.7752	6.6232
H13	4.2151	2.8064	2.1757	1.0995	5.0765	4.4133	4.7583	2.5985	3.1436	2.5218	3.0795	1.7752		1.7739	5.9426
H14	4.2151	2.8064	2.1757	1.0995	5.0765	4.7583	4.4133	3.1436	2.5985	3.0795	2.5218	1.7752	1.7739		5.9426
H15	1.9541	3.2200	4.4673	5.7419	0.9606	2.3306	2.3306	3.4808	3.4808	4.6533	4.6533	6.6232	5.9426	5.9426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.877	C1	C2	H8	108.564
C1	C2	H9	108.564	C1	O5	H15	108.743
C2	C1	O5	108.310	C2	C1	H6	109.838
C2	C1	H7	109.838	C2	C3	C4	112.836
C2	C3	H10	109.453	C2	C3	H11	109.453
C3	C2	H8	110.047	C3	C2	H9	110.047
C3	C4	H12	111.450	C3	C4	H13	111.096
C3	C4	H14	111.096	C4	C3	H10	109.398
C4	C3	H11	109.398	O5	C1	H6	110.602
O5	C1	H7	110.602	H6	C1	H7	107.649
H8	C2	H9	106.525	H10	C3	H11	106.079
H12	C4	H13	107.740	H12	C4	H14	107.740
H13	C4	H14	107.539

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.057
2	C	0.336
3	C	0.643
4	C	0.408
5	O	-0.536
6	H	-0.282
7	H	-0.282
8	H	-0.253
9	H	-0.253
10	H	-0.282
11	H	-0.282
12	H	-0.140
13	H	-0.128
14	H	-0.128
15	H	0.122

	x	y	z	Total
	0.144	-1.520	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	10.156	0.086	0.000
y	0.086	8.197	0.000
z	0.000	0.000	7.559

<r²>	186.682
(<r²>)^1/2	13.663

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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