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	hartrees
Energy at 0K	-230.569923
Energy at 298.15K	-230.580605
HF Energy	-230.569923
Nuclear repulsion energy	179.486446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3217	60.07
2	A'	3370	3118	4.15
3	A'	3239	2997	9.75
4	A'	3227	2986	1.90
5	A'	3209	2969	4.01
6	A'	3095	2864	22.30
7	A'	1656	1532	1.60
8	A'	1645	1522	1.71
9	A'	1632	1510	0.42
10	A'	1621	1500	0.89
11	A'	1552	1436	8.36
12	A'	1532	1417	0.35
13	A'	1476	1366	3.41
14	A'	1403	1298	1.46
15	A'	1307	1209	26.05
16	A'	1163	1076	0.64
17	A'	1092	1010	0.06
18	A'	1069	989	8.72
19	A'	1022	945	1.64
20	A'	940	870	8.27
21	A'	410	379	4.81
22	A'	388	359	0.26
23	A'	182	168	1.54
24	A"	3374	3121	6.80
25	A"	3345	3095	7.91
26	A"	3325	3076	0.47
27	A"	3186	2947	28.68
28	A"	1646	1523	3.26
29	A"	1388	1284	0.03
30	A"	1361	1259	0.18
31	A"	1295	1198	0.07
32	A"	1181	1092	2.60
33	A"	1000	925	0.02
34	A"	847	783	1.34
35	A"	767	709	4.75
36	A"	332	307	56.98
37	A"	227	210	0.04
38	A"	111	102	1.95
39	A"	88	81	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	-0.395	0.000
C2	0.000	0.359	0.000
C3	-1.218	-0.638	0.000
C4	-2.599	0.108	0.000
O5	2.455	0.645	0.000
H6	1.444	-1.062	0.905
H7	1.444	-1.062	-0.905
H8	-0.052	1.015	0.897
H9	-0.052	1.015	-0.897
H10	-1.155	-1.294	0.896
H11	-1.155	-1.294	-0.896
H12	-3.434	-0.622	0.000
H13	-2.697	0.750	0.898
H14	-2.697	0.750	-0.898
H15	3.308	0.039	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5767	2.6143	4.0154	1.4918	1.1255	1.1255	2.2030	2.2030	2.8393	2.8393	4.8242	4.3337	4.3337	1.9714
C2	1.5767		1.5741	2.6111	2.4716	2.2186	2.2186	1.1119	1.1119	2.2068	2.2068	3.5714	2.8697	2.8697	3.3233
C3	2.6143	1.5741		1.5693	3.8906	2.8435	2.8435	2.2125	2.2125	1.1124	1.1124	2.2160	2.2183	2.2183	4.5764
C4	4.0154	2.6111	1.5693		5.0824	4.3049	4.3049	2.8488	2.8488	2.2031	2.2031	1.1089	1.1086	1.1086	5.9073
O5	1.4918	2.4716	3.8906	5.0824		2.1799	2.1799	2.6877	2.6877	4.1944	4.1944	6.0237	5.2311	5.2311	1.0459
H6	1.1255	2.2186	2.8435	4.3049	2.1799		1.8095	2.5587	3.1292	2.6094	3.1702	4.9807	4.5203	4.8666	2.3461
H7	1.1255	2.2186	2.8435	4.3049	2.1799	1.8095		3.1292	2.5587	3.1702	2.6094	4.9807	4.8666	4.5203	2.3461
H8	2.2030	1.1119	2.2125	2.8488	2.6877	2.5587	3.1292		1.7934	2.5589	3.1242	3.8630	2.6590	3.2082	3.6113
H9	2.2030	1.1119	2.2125	2.8488	2.6877	3.1292	2.5587	1.7934		3.1242	2.5589	3.8630	3.2082	2.6590	3.6113
H10	2.8393	2.2068	1.1124	2.2031	4.1944	2.6094	3.1702	2.5589	3.1242		1.7915	2.5395	2.5608	3.1268	4.7431
H11	2.8393	2.2068	1.1124	2.2031	4.1944	3.1702	2.6094	3.1242	2.5589	1.7915		2.5395	3.1268	2.5608	4.7431
H12	4.8242	3.5714	2.2160	1.1089	6.0237	4.9807	4.9807	3.8630	3.8630	2.5395	2.5395		1.7976	1.7976	6.7743
H13	4.3337	2.8697	2.2183	1.1086	5.2311	4.5203	4.8666	2.6590	3.2082	2.5608	3.1268	1.7976		1.7968	6.1135
H14	4.3337	2.8697	2.2183	1.1086	5.2311	4.8666	4.5203	3.2082	2.6590	3.1268	2.5608	1.7976	1.7968		6.1135
H15	1.9714	3.3233	4.5764	5.9073	1.0459	2.3461	2.3461	3.6113	3.6113	4.7431	4.7431	6.7743	6.1135	6.1135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.143	C1	C2	H8	108.816
C1	C2	H9	108.816	C1	O5	H15	100.469
C2	C1	O5	107.278	C2	C1	H6	109.239
C2	C1	H7	109.239	C2	C3	C4	112.336
C2	C3	H10	109.257	C2	C3	H11	109.257
C3	C2	H8	109.722	C3	C2	H9	109.722
C3	C4	H12	110.487	C3	C4	H13	110.686
C3	C4	H14	110.686	C4	C3	H10	109.294
C4	C3	H11	109.294	O5	C1	H6	112.027
O5	C1	H7	112.027	H6	C1	H7	106.995
H8	C2	H9	107.504	H10	C3	H11	107.273
H12	C4	H13	108.318	H12	C4	H14	108.318
H13	C4	H14	108.260

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

using model chemistry: BLYP/STO-3G

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	-0.055
2	C	-0.131
3	C	-0.125
4	C	-0.212
5	O	-0.223
6	H	0.055
7	H	0.055
8	H	0.071
9	H	0.071
10	H	0.066
11	H	0.066
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.150

	x	y	z	Total
	0.093	-1.201	0.000	1.204
CHELPG
AIM
ESP

	x	y	z
x	5.091	0.050	0.000
y	0.050	3.554	0.000
z	0.000	0.000	3.200

<r²>	195.317
(<r²>)^1/2	13.976

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

using model chemistry: BLYP/STO-3G

States and conformations

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