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	hartrees
Energy at 0K	-233.468201
Energy at 298.15K	-233.479375
HF Energy	-233.468201
Nuclear repulsion energy	185.485677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3744	28.90
2	A'	3122	2998	38.32
3	A'	3046	2925	60.19
4	A'	3042	2921	16.33
5	A'	3028	2908	22.72
6	A'	2977	2859	58.78
7	A'	1525	1465	3.10
8	A'	1506	1446	6.88
9	A'	1493	1434	1.17
10	A'	1486	1427	0.06
11	A'	1468	1410	4.02
12	A'	1411	1355	4.38
13	A'	1396	1341	3.88
14	A'	1317	1265	29.51
15	A'	1254	1204	37.08
16	A'	1129	1084	8.83
17	A'	1095	1052	54.97
18	A'	1083	1040	31.62
19	A'	1026	985	0.58
20	A'	916	880	13.43
21	A'	444	426	13.05
22	A'	398	382	0.10
23	A'	184	177	2.46
24	A"	3116	2992	63.59
25	A"	3092	2969	39.79
26	A"	3056	2935	4.36
27	A"	3008	2889	52.23
28	A"	1496	1437	8.88
29	A"	1327	1274	0.10
30	A"	1320	1268	0.74
31	A"	1250	1200	0.15
32	A"	1188	1141	2.32
33	A"	956	918	0.07
34	A"	819	787	1.21
35	A"	749	719	2.79
36	A"	281	270	119.72
37	A"	251	241	0.82
38	A"	116	111	0.89
39	A"	110	106	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.339	0.000
C2	0.000	0.336	0.000
C3	-1.162	-0.648	0.000
C4	-2.520	0.040	0.000
O5	2.348	0.669	0.000
H6	1.443	-0.984	0.888
H7	1.443	-0.984	-0.888
H8	-0.059	0.990	0.879
H9	-0.059	0.990	-0.879
H10	-1.084	-1.304	0.877
H11	-1.084	-1.304	-0.877
H12	-3.338	-0.685	0.000
H13	-2.639	0.676	0.883
H14	-2.639	0.676	-0.883
H15	3.204	0.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5125	2.5340	3.8915	1.4158	1.1013	1.1013	2.1290	2.1290	2.7643	2.7643	4.7038	4.2127	4.2127	1.9395
C2	1.5125		1.5227	2.5370	2.3710	2.1482	2.1482	1.0963	1.0963	2.1527	2.1527	3.4905	2.8031	2.8031	3.2058
C3	2.5340	1.5227		1.5224	3.7483	2.7724	2.7724	2.1607	2.1607	1.0973	1.0973	2.1763	2.1714	2.1714	4.4555
C4	3.8915	2.5370	1.5224		4.9077	4.1882	4.1882	2.7795	2.7795	2.1528	2.1528	1.0933	1.0945	1.0945	5.7275
O5	1.4158	2.3710	3.7483	4.9077		2.0832	2.0832	2.5823	2.5823	4.0543	4.0543	5.8443	5.0638	5.0638	0.9581
H6	1.1013	2.1482	2.7724	4.1882	2.0832		1.7760	2.4806	3.0453	2.5475	3.0989	4.8717	4.4067	4.7490	2.3216
H7	1.1013	2.1482	2.7724	4.1882	2.0832	1.7760		3.0453	2.4806	3.0989	2.5475	4.8717	4.7490	4.4067	2.3216
H8	2.1290	1.0963	2.1607	2.7795	2.5823	2.4806	3.0453		1.7570	2.5118	3.0642	3.7846	2.5982	3.1388	3.4621
H9	2.1290	1.0963	2.1607	2.7795	2.5823	3.0453	2.4806	1.7570		3.0642	2.5118	3.7846	3.1388	2.5982	3.4621
H10	2.7643	2.1527	1.0973	2.1528	4.0543	2.5475	3.0989	2.5118	3.0642		1.7531	2.4957	2.5174	3.0711	4.6416
H11	2.7643	2.1527	1.0973	2.1528	4.0543	3.0989	2.5475	3.0642	2.5118	1.7531		2.4957	3.0711	2.5174	4.6416
H12	4.7038	3.4905	2.1763	1.0933	5.8443	4.8717	4.8717	3.7846	3.7846	2.4957	2.4957		1.7667	1.7667	6.6072
H13	4.2127	2.8031	2.1714	1.0945	5.0638	4.4067	4.7490	2.5982	3.1388	2.5174	3.0711	1.7667		1.7650	5.9254
H14	4.2127	2.8031	2.1714	1.0945	5.0638	4.7490	4.4067	3.1388	2.5982	3.0711	2.5174	1.7667	1.7650		5.9254
H15	1.9395	3.2058	4.4555	5.7275	0.9581	2.3216	2.3216	3.4621	3.4621	4.6416	4.6416	6.6072	5.9254	5.9254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.200	C1	C2	H8	108.335
C1	C2	H9	108.335	C1	O5	H15	108.022
C2	C1	O5	108.087	C2	C1	H6	109.541
C2	C1	H7	109.541	C2	C3	C4	112.843
C2	C3	H10	109.419	C2	C3	H11	109.419
C3	C2	H8	110.108	C3	C2	H9	110.108
C3	C4	H12	111.560	C3	C4	H13	111.092
C3	C4	H14	111.092	C4	C3	H10	109.450
C4	C3	H11	109.450	O5	C1	H6	111.094
O5	C1	H7	111.094	H6	C1	H7	107.475
H8	C2	H9	106.512	H10	C3	H11	106.033
H12	C4	H13	107.715	H12	C4	H14	107.715
H13	C4	H14	107.481

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

using model chemistry: HSEh1PBE/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	-0.014
2	C	-0.275
3	C	-0.282
4	C	-0.332
5	O	-0.402
6	H	0.098
7	H	0.098
8	H	0.131
9	H	0.131
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.121
14	H	0.121
15	H	0.238

	x	y	z	Total
	0.340	-1.510	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	8.995	0.026	0.000
y	0.026	7.193	0.000
z	0.000	0.000	6.687

<r²>	185.822
(<r²>)^1/2	13.632

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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