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	hartrees
Energy at 0K	-233.672352
Energy at 298.15K	-233.683511
HF Energy	-233.672352
Nuclear repulsion energy	184.312119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3671	19.43
2	A'	3099	3006	38.57
3	A'	3025	2934	50.79
4	A'	3021	2931	20.47
5	A'	3006	2916	30.18
6	A'	2946	2858	62.37
7	A'	1501	1456	2.33
8	A'	1483	1439	3.96
9	A'	1472	1428	0.90
10	A'	1463	1419	0.22
11	A'	1454	1410	7.35
12	A'	1400	1358	1.05
13	A'	1386	1345	4.45
14	A'	1308	1269	20.67
15	A'	1241	1204	43.50
16	A'	1116	1083	2.62
17	A'	1077	1044	38.94
18	A'	1066	1034	51.76
19	A'	1010	979	0.21
20	A'	909	881	11.40
21	A'	439	426	11.73
22	A'	396	384	0.09
23	A'	184	179	2.12
24	A"	3093	3001	61.27
25	A"	3067	2975	45.44
26	A"	3032	2941	6.18
27	A"	2972	2883	62.46
28	A"	1470	1426	5.82
29	A"	1315	1275	0.12
30	A"	1305	1266	0.54
31	A"	1235	1198	0.05
32	A"	1175	1140	2.13
33	A"	949	921	0.06
34	A"	816	792	1.04
35	A"	752	729	2.27
36	A"	282	273	105.55
37	A"	257	249	1.64
38	A"	117	113	1.16
39	A"	114	111	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-0.336	0.000
C2	0.000	0.335	0.000
C3	-1.166	-0.656	0.000
C4	-2.535	0.029	0.000
O5	2.355	0.687	0.000
H6	1.461	-0.989	0.893
H7	1.461	-0.989	-0.893
H8	-0.062	0.995	0.884
H9	-0.062	0.995	-0.884
H10	-1.087	-1.318	0.883
H11	-1.087	-1.318	-0.883
H12	-3.355	-0.707	0.000
H13	-2.660	0.670	0.889
H14	-2.660	0.670	-0.889
H15	3.223	0.259	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5215	2.5522	3.9175	1.4231	1.1105	1.1105	2.1427	2.1427	2.7858	2.7858	4.7355	4.2439	4.2439	1.9504
C2	1.5215		1.5308	2.5533	2.3815	2.1649	2.1649	1.1049	1.1049	2.1666	2.1666	3.5133	2.8249	2.8249	3.2239
C3	2.5522	1.5308		1.5305	3.7691	2.7951	2.7951	2.1743	2.1743	1.1060	1.1060	2.1895	2.1868	2.1868	4.4838
C4	3.9175	2.5533	1.5305		4.9343	4.2195	4.2195	2.7981	2.7981	2.1653	2.1653	1.1020	1.1033	1.1033	5.7625
O5	1.4231	2.3815	3.7691	4.9343		2.0990	2.0990	2.5925	2.5925	4.0804	4.0804	5.8782	5.0939	5.0939	0.9673
H6	1.1105	2.1649	2.7951	4.2195	2.0990		1.7853	2.5018	3.0685	2.5698	3.1235	4.9068	4.4433	4.7872	2.3365
H7	1.1105	2.1649	2.7951	4.2195	2.0990	1.7853		3.0685	2.5018	3.1235	2.5698	4.9068	4.7872	4.4433	2.3365
H8	2.1427	1.1049	2.1743	2.7981	2.5925	2.5018	3.0685		1.7682	2.5299	3.0858	3.8108	2.6184	3.1622	3.4808
H9	2.1427	1.1049	2.1743	2.7981	2.5925	3.0685	2.5018	1.7682		3.0858	2.5299	3.8108	3.1622	2.6184	3.4808
H10	2.7858	2.1666	1.1060	2.1653	4.0804	2.5698	3.1235	2.5299	3.0858		1.7656	2.5092	2.5351	3.0929	4.6739
H11	2.7858	2.1666	1.1060	2.1653	4.0804	3.1235	2.5698	3.0858	2.5299	1.7656		2.5092	3.0929	2.5351	4.6739
H12	4.7355	3.5133	2.1895	1.1020	5.8782	4.9068	4.9068	3.8108	3.8108	2.5092	2.5092		1.7802	1.7802	6.6489
H13	4.2439	2.8249	2.1868	1.1033	5.0939	4.4433	4.7872	2.6184	3.1622	2.5351	3.0929	1.7802		1.7780	5.9644
H14	4.2439	2.8249	2.1868	1.1033	5.0939	4.7872	4.4433	3.1622	2.6184	3.0929	2.5351	1.7802	1.7780		5.9644
H15	1.9504	3.2239	4.4838	5.7625	0.9673	2.3365	2.3365	3.4808	3.4808	4.6739	4.6739	6.6489	5.9644	5.9644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.472	C1	C2	H8	108.290
C1	C2	H9	108.290	C1	O5	H15	107.834
C2	C1	O5	107.905	C2	C1	H6	109.690
C2	C1	H7	109.690	C2	C3	C4	113.038
C2	C3	H10	109.449	C2	C3	H11	109.449
C3	C2	H8	110.114	C3	C2	H9	110.114
C3	C4	H12	111.517	C3	C4	H13	111.217
C3	C4	H14	111.217	C4	C3	H10	109.370
C4	C3	H11	109.370	O5	C1	H6	111.281
O5	C1	H7	111.281	H6	C1	H7	106.990
H8	C2	H9	106.283	H10	C3	H11	105.915
H12	C4	H13	107.661	H12	C4	H14	107.661
H13	C4	H14	107.369

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

using model chemistry: B3LYP/cc-pVDZ

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	0.137
2	C	-0.015
3	C	-0.055
4	C	-0.007
5	O	-0.267
6	H	-0.005
7	H	-0.005
8	H	0.011
9	H	0.011
10	H	0.006
11	H	0.006
12	H	0.012
13	H	0.018
14	H	0.018
15	H	0.135

	x	y	z	Total
	0.376	-1.372	0.000	1.422
CHELPG
AIM
ESP

	x	y	z
x	8.919	0.038	0.000
y	0.038	7.049	0.000
z	0.000	0.000	6.578

<r²>	187.872
(<r²>)^1/2	13.707

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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