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	hartrees
Energy at 0K	-233.342985
Energy at 298.15K	-233.353998
HF Energy	-233.342985
Nuclear repulsion energy	183.873229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3582	5.39
2	A'	3058	3008	35.63
3	A'	2981	2932	45.90
4	A'	2976	2926	28.36
5	A'	2959	2910	19.60
6	A'	2891	2843	64.37
7	A'	1508	1483	3.10
8	A'	1491	1467	5.49
9	A'	1477	1453	0.68
10	A'	1469	1445	0.14
11	A'	1432	1408	8.30
12	A'	1390	1367	2.25
13	A'	1361	1338	5.06
14	A'	1287	1266	25.46
15	A'	1224	1204	34.87
16	A'	1099	1081	4.83
17	A'	1060	1042	14.41
18	A'	1043	1026	68.90
19	A'	996	980	0.82
20	A'	893	878	14.40
21	A'	428	421	12.38
22	A'	386	380	0.10
23	A'	180	177	2.30
24	A"	3053	3003	53.34
25	A"	3024	2974	42.03
26	A"	2989	2940	5.29
27	A"	2915	2867	66.83
28	A"	1482	1458	7.07
29	A"	1297	1275	0.05
30	A"	1285	1264	1.34
31	A"	1219	1199	0.00
32	A"	1161	1142	1.82
33	A"	935	920	0.01
34	A"	798	785	1.39
35	A"	734	722	3.02
36	A"	281	277	116.74
37	A"	249	244	1.20
38	A"	112	111	3.47
39	A"	108	107	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-0.343	0.000
C2	0.000	0.340	0.000
C3	-1.171	-0.651	0.000
C4	-2.539	0.042	0.000
O5	2.367	0.675	0.000
H6	1.451	-1.000	0.895
H7	1.451	-1.000	-0.895
H8	-0.060	1.000	0.886
H9	-0.060	1.000	-0.886
H10	-1.093	-1.313	0.885
H11	-1.093	-1.313	-0.885
H12	-3.364	-0.691	0.000
H13	-2.660	0.684	0.890
H14	-2.660	0.684	-0.890
H15	3.233	0.221	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5251	2.5535	3.9214	1.4297	1.1132	1.1132	2.1486	2.1486	2.7856	2.7856	4.7402	4.2468	4.2468	1.9527
C2	1.5251		1.5346	2.5564	2.3907	2.1680	2.1680	1.1065	1.1065	2.1706	2.1706	3.5185	2.8259	2.8259	3.2351
C3	2.5535	1.5346		1.5332	3.7788	2.7920	2.7920	2.1785	2.1785	1.1076	1.1076	2.1930	2.1889	2.1889	4.4898
C4	3.9214	2.5564	1.5332		4.9468	4.2191	4.2191	2.8013	2.8013	2.1699	2.1699	1.1035	1.1045	1.1045	5.7747
O5	1.4297	2.3907	3.7788	4.9468		2.1087	2.1087	2.6045	2.6045	4.0878	4.0878	5.8916	5.1052	5.1052	0.9776
H6	1.1132	2.1680	2.7920	4.2191	2.1087		1.7891	2.5065	3.0747	2.5630	3.1199	4.9065	4.4419	4.7871	2.3385
H7	1.1132	2.1680	2.7920	4.2191	2.1087	1.7891		3.0747	2.5065	3.1199	2.5630	4.9065	4.7871	4.4419	2.3385
H8	2.1486	1.1065	2.1785	2.8013	2.6045	2.5065	3.0747		1.7725	2.5333	3.0909	3.8156	2.6186	3.1644	3.4983
H9	2.1486	1.1065	2.1785	2.8013	2.6045	3.0747	2.5065	1.7725		3.0909	2.5333	3.8156	3.1644	2.6186	3.4983
H10	2.7856	2.1706	1.1076	2.1699	4.0878	2.5630	3.1199	2.5333	3.0909		1.7691	2.5150	2.5384	3.0974	4.6747
H11	2.7856	2.1706	1.1076	2.1699	4.0878	3.1199	2.5630	3.0909	2.5333	1.7691		2.5150	3.0974	2.5384	4.6747
H12	4.7402	3.5185	2.1930	1.1035	5.8916	4.9065	4.9065	3.8156	3.8156	2.5150	2.5150		1.7832	1.7832	6.6596
H13	4.2468	2.8259	2.1889	1.1045	5.1052	4.4419	4.7871	2.6186	3.1644	2.5384	3.0974	1.7832		1.7808	5.9776
H14	4.2468	2.8259	2.1889	1.1045	5.1052	4.7871	4.4419	3.1644	2.6186	3.0974	2.5384	1.7832	1.7808		5.9776
H15	1.9527	3.2351	4.4898	5.7747	0.9776	2.3385	2.3385	3.4983	3.4983	4.6747	4.6747	6.6596	5.9776	5.9776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.138	C1	C2	H8	108.415
C1	C2	H9	108.415	C1	O5	H15	106.915
C2	C1	O5	107.970	C2	C1	H6	109.524
C2	C1	H7	109.524	C2	C3	C4	112.885
C2	C3	H10	109.414	C2	C3	H11	109.414
C3	C2	H8	110.094	C3	C2	H9	110.094
C3	C4	H12	111.511	C3	C4	H13	111.127
C3	C4	H14	111.127	C4	C3	H10	109.451
C4	C3	H11	109.451	O5	C1	H6	111.434
O5	C1	H7	111.434	H6	C1	H7	106.941
H8	C2	H9	106.443	H10	C3	H11	105.993
H12	C4	H13	107.723	H12	C4	H14	107.723
H13	C4	H14	107.442

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

using model chemistry: PBEPBEultrafine/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	-0.079
2	C	-0.283
3	C	-0.287
4	C	-0.481
5	O	-0.585
6	H	0.126
7	H	0.126
8	H	0.157
9	H	0.157
10	H	0.146
11	H	0.146
12	H	0.156
13	H	0.158
14	H	0.158
15	H	0.385

	x	y	z	Total
	0.326	-1.418	0.000	1.455
CHELPG
AIM
ESP

	x	y	z
x	8.692	0.083	0.000
y	0.083	6.784	0.000
z	0.000	0.000	6.366

<r²>	188.289
(<r²>)^1/2	13.722

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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