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	hartrees
Energy at 0K	-233.496041
Energy at 298.15K	-233.507181
HF Energy	-233.496041
Nuclear repulsion energy	185.671730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3733	33.97
2	A'	3117	2998	33.78
3	A'	3042	2926	58.62
4	A'	3039	2923	16.76
5	A'	3025	2910	18.11
6	A'	2985	2871	52.49
7	A'	1518	1460	3.95
8	A'	1502	1444	6.64
9	A'	1489	1432	0.87
10	A'	1482	1425	0.16
11	A'	1452	1397	5.46
12	A'	1407	1354	3.30
13	A'	1393	1340	3.46
14	A'	1312	1262	20.57
15	A'	1246	1198	32.84
16	A'	1124	1081	6.10
17	A'	1087	1045	47.39
18	A'	1077	1036	53.82
19	A'	1019	980	0.07
20	A'	915	880	12.44
21	A'	442	425	12.76
22	A'	396	381	0.08
23	A'	184	177	2.24
24	A"	3110	2992	54.02
25	A"	3086	2968	34.91
26	A"	3052	2935	2.72
27	A"	3014	2899	35.25
28	A"	1492	1435	8.07
29	A"	1326	1276	0.01
30	A"	1316	1266	0.78
31	A"	1248	1201	0.10
32	A"	1185	1139	1.41
33	A"	953	917	0.00
34	A"	810	779	0.74
35	A"	740	712	2.68
36	A"	268	258	105.41
37	A"	247	238	3.01
38	A"	114	109	1.23
39	A"	110	106	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	-0.351	0.000
C2	0.000	0.341	0.000
C3	-1.166	-0.634	0.000
C4	-2.516	0.064	0.000
O5	2.359	0.638	0.000
H6	1.429	-0.994	0.886
H7	1.429	-0.994	-0.886
H8	-0.057	0.994	0.877
H9	-0.057	0.994	-0.877
H10	-1.094	-1.289	0.875
H11	-1.094	-1.289	-0.875
H12	-3.338	-0.654	0.000
H13	-2.630	0.700	0.881
H14	-2.630	0.700	-0.881
H15	3.213	0.205	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5102	2.5244	3.8808	1.4177	1.0982	1.0982	2.1294	2.1294	2.7531	2.7531	4.6905	4.2023	4.2023	1.9515
C2	1.5102		1.5201	2.5315	2.3772	2.1467	2.1467	1.0944	1.0944	2.1490	2.1490	3.4836	2.7968	2.7968	3.2161
C3	2.5244	1.5201		1.5197	3.7472	2.7653	2.7653	2.1559	2.1559	1.0952	1.0952	2.1723	2.1674	2.1674	4.4588
C4	3.8808	2.5315	1.5197		4.9086	4.1791	4.1791	2.7716	2.7716	2.1489	2.1489	1.0913	1.0924	1.0924	5.7312
O5	1.4177	2.3772	3.7472	4.9086		2.0767	2.0767	2.5944	2.5944	4.0492	4.0492	5.8416	5.0663	5.0663	0.9581
H6	1.0982	2.1467	2.7653	4.1791	2.0767		1.7717	2.4816	3.0439	2.5394	3.0901	4.8604	4.3979	4.7395	2.3251
H7	1.0982	2.1467	2.7653	4.1791	2.0767	1.7717		3.0439	2.4816	3.0901	2.5394	4.8604	4.7395	4.3979	2.3251
H8	2.1294	1.0944	2.1559	2.7716	2.5944	2.4816	3.0439		1.7535	2.5069	3.0582	3.7751	2.5899	3.1299	3.4764
H9	2.1294	1.0944	2.1559	2.7716	2.5944	3.0439	2.4816	1.7535		3.0582	2.5069	3.7751	3.1299	2.5899	3.4764
H10	2.7531	2.1490	1.0952	2.1489	4.0492	2.5394	3.0901	2.5069	3.0582		1.7497	2.4913	2.5128	3.0654	4.6416
H11	2.7531	2.1490	1.0952	2.1489	4.0492	3.0901	2.5394	3.0582	2.5069	1.7497		2.4913	3.0654	2.5128	4.6416
H12	4.6905	3.4836	2.1723	1.0913	5.8416	4.8604	4.8604	3.7751	3.7751	2.4913	2.4913		1.7635	1.7635	6.6075
H13	4.2023	2.7968	2.1674	1.0924	5.0663	4.3979	4.7395	2.5899	3.1299	2.5128	3.0654	1.7635		1.7617	5.9300
H14	4.2023	2.7968	2.1674	1.0924	5.0663	4.7395	4.3979	3.1299	2.5899	3.0654	2.5128	1.7635	1.7617		5.9300
H15	1.9515	3.2161	4.4588	5.7312	0.9581	2.3251	2.3251	3.4764	3.4764	4.6416	4.6416	6.6075	5.9300	5.9300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.829	C1	C2	H8	108.631
C1	C2	H9	108.631	C1	O5	H15	108.909
C2	C1	O5	108.526	C2	C1	H6	109.766
C2	C1	H7	109.766	C2	C3	C4	112.777
C2	C3	H10	109.442	C2	C3	H11	109.442
C3	C2	H8	110.029	C3	C2	H9	110.029
C3	C4	H12	111.559	C3	C4	H13	111.090
C3	C4	H14	111.090	C4	C3	H10	109.461
C4	C3	H11	109.461	O5	C1	H6	110.623
O5	C1	H7	110.623	H6	C1	H7	107.531
H8	C2	H9	106.478	H10	C3	H11	106.033
H12	C4	H13	107.721	H12	C4	H14	107.721
H13	C4	H14	107.474

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.178
2	C	-0.141
3	C	-0.215
4	C	-0.762
5	O	-0.489
6	H	0.175
7	H	0.175
8	H	0.191
9	H	0.191
10	H	0.174
11	H	0.174
12	H	0.191
13	H	0.207
14	H	0.207
15	H	0.099

	x	y	z	Total
	0.139	-1.516	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	10.120	0.073	0.000
y	0.073	8.147	0.000
z	0.000	0.000	7.518

<r²>	185.810
(<r²>)^1/2	13.631

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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