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	hartrees
Energy at 0K	-233.416106
Energy at 298.15K	-233.427279
HF Energy	-233.416106
Nuclear repulsion energy	185.363793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3713	19.11
2	A'	3147	3003	33.77
3	A'	3063	2923	53.59
4	A'	3060	2920	15.52
5	A'	3045	2905	21.38
6	A'	2984	2848	59.49
7	A'	1540	1470	3.54
8	A'	1519	1450	5.29
9	A'	1506	1438	1.16
10	A'	1499	1431	0.09
11	A'	1476	1408	7.84
12	A'	1426	1360	2.84
13	A'	1404	1340	4.19
14	A'	1319	1259	29.31
15	A'	1254	1196	41.47
16	A'	1138	1086	18.57
17	A'	1105	1055	50.71
18	A'	1084	1035	22.55
19	A'	1029	982	1.97
20	A'	920	878	13.81
21	A'	444	423	12.75
22	A'	399	381	0.10
23	A'	186	177	2.45
24	A"	3141	2997	51.70
25	A"	3114	2972	39.33
26	A"	3080	2939	5.35
27	A"	3017	2879	60.47
28	A"	1510	1441	7.25
29	A"	1332	1271	0.06
30	A"	1324	1263	1.10
31	A"	1255	1198	0.14
32	A"	1196	1141	2.37
33	A"	959	915	0.03
34	A"	818	781	1.48
35	A"	749	715	2.78
36	A"	283	270	123.92
37	A"	255	243	1.45
38	A"	118	112	2.17
39	A"	113	108	4.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.340	0.000
C2	0.000	0.339	0.000
C3	-1.163	-0.646	0.000
C4	-2.521	0.044	0.000
O5	2.350	0.664	0.000
H6	1.440	-0.991	0.886
H7	1.440	-0.991	-0.886
H8	-0.059	0.993	0.879
H9	-0.059	0.993	-0.879
H10	-1.086	-1.303	0.877
H11	-1.086	-1.303	-0.877
H12	-3.341	-0.681	0.000
H13	-2.640	0.681	0.883
H14	-2.640	0.681	-0.883
H15	3.208	0.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5150	2.5360	3.8944	1.4136	1.1031	1.1031	2.1327	2.1327	2.7663	2.7663	4.7073	4.2161	4.2161	1.9397
C2	1.5150		1.5240	2.5382	2.3723	2.1513	2.1513	1.0973	1.0973	2.1550	2.1550	3.4927	2.8044	2.8044	3.2101
C3	2.5360	1.5240		1.5233	3.7491	2.7713	2.7713	2.1630	2.1630	1.0984	1.0984	2.1778	2.1729	2.1729	4.4583
C4	3.8944	2.5382	1.5233		4.9102	4.1888	4.1888	2.7811	2.7811	2.1546	2.1546	1.0941	1.0953	1.0953	5.7323
O5	1.4136	2.3723	3.7491	4.9102		2.0860	2.0860	2.5855	2.5855	4.0549	4.0549	5.8471	5.0672	5.0672	0.9614
H6	1.1031	2.1513	2.7713	4.1888	2.0860		1.7728	2.4871	3.0498	2.5453	3.0965	4.8719	4.4091	4.7509	2.3248
H7	1.1031	2.1513	2.7713	4.1888	2.0860	1.7728		3.0498	2.4871	3.0965	2.5453	4.8719	4.7509	4.4091	2.3248
H8	2.1327	1.0973	2.1630	2.7811	2.5855	2.4871	3.0498		1.7574	2.5155	3.0677	3.7872	2.5994	3.1401	3.4685
H9	2.1327	1.0973	2.1630	2.7811	2.5855	3.0498	2.4871	1.7574		3.0677	2.5155	3.7872	3.1401	2.5994	3.4685
H10	2.7663	2.1550	1.0984	2.1546	4.0549	2.5453	3.0965	2.5155	3.0677		1.7542	2.4977	2.5199	3.0737	4.6435
H11	2.7663	2.1550	1.0984	2.1546	4.0549	3.0965	2.5453	3.0677	2.5155	1.7542		2.4977	3.0737	2.5199	4.6435
H12	4.7073	3.4927	2.1778	1.0941	5.8471	4.8719	4.8719	3.7872	3.7872	2.4977	2.4977		1.7680	1.7680	6.6119
H13	4.2161	2.8044	2.1729	1.0953	5.0672	4.4091	4.7509	2.5994	3.1401	2.5199	3.0737	1.7680		1.7659	5.9314
H14	4.2161	2.8044	2.1729	1.0953	5.0672	4.7509	4.4091	3.1401	2.5994	3.0737	2.5199	1.7680	1.7659		5.9314
H15	1.9397	3.2101	4.4583	5.7323	0.9614	2.3248	2.3248	3.4685	3.4685	4.6435	4.6435	6.6119	5.9314	5.9314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.119	C1	C2	H8	108.390
C1	C2	H9	108.390	C1	O5	H15	107.998
C2	C1	O5	108.148	C2	C1	H6	109.499
C2	C1	H7	109.499	C2	C3	C4	112.802
C2	C3	H10	109.451	C2	C3	H11	109.451
C3	C2	H8	110.146	C3	C2	H9	110.146
C3	C4	H12	111.568	C3	C4	H13	111.110
C3	C4	H14	111.110	C4	C3	H10	109.469
C4	C3	H11	109.469	O5	C1	H6	111.369
O5	C1	H7	111.369	H6	C1	H7	106.941
H8	C2	H9	106.404	H10	C3	H11	105.971
H12	C4	H13	107.711	H12	C4	H14	107.711
H13	C4	H14	107.442

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

using model chemistry: HSEh1PBE/6-31G**

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	0.013
2	C	-0.239
3	C	-0.246
4	C	-0.388
5	O	-0.553
6	H	0.100
7	H	0.100
8	H	0.133
9	H	0.133
10	H	0.122
11	H	0.122
12	H	0.127
13	H	0.130
14	H	0.130
15	H	0.318

	x	y	z	Total
	0.322	-1.464	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	8.388	0.070	0.000
y	0.070	6.667	0.000
z	0.000	0.000	6.308

<r²>	185.704
(<r²>)^1/2	13.627

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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