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	hartrees
Energy at 0K	-230.418444
Energy at 298.15K	-230.429207
HF Energy	-230.418444
Nuclear repulsion energy	180.842932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3253	47.83
2	A'	3416	3121	2.46
3	A'	3280	2996	7.59
4	A'	3268	2986	1.66
5	A'	3248	2967	3.15
6	A'	3132	2862	23.12
7	A'	1660	1517	2.43
8	A'	1652	1510	2.48
9	A'	1637	1495	0.57
10	A'	1625	1484	0.83
11	A'	1569	1433	7.25
12	A'	1536	1403	0.40
13	A'	1488	1360	3.76
14	A'	1409	1288	2.83
15	A'	1315	1201	22.46
16	A'	1181	1079	1.03
17	A'	1126	1029	0.38
18	A'	1105	1009	9.86
19	A'	1053	962	1.69
20	A'	959	876	9.61
21	A'	417	381	5.28
22	A'	396	362	0.14
23	A'	184	168	1.66
24	A"	3418	3122	4.12
25	A"	3388	3096	5.44
26	A"	3368	3077	0.38
27	A"	3221	2943	26.49
28	A"	1648	1506	4.09
29	A"	1396	1275	0.03
30	A"	1369	1251	0.18
31	A"	1305	1192	0.09
32	A"	1194	1091	2.83
33	A"	1006	919	0.07
34	A"	851	778	1.45
35	A"	773	706	6.01
36	A"	340	310	62.02
37	A"	234	213	0.04
38	A"	114	104	2.24
39	A"	91	83	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-0.392	0.000
C2	0.000	0.359	0.000
C3	-1.208	-0.628	0.000
C4	-2.575	0.113	0.000
O5	2.437	0.630	0.000
H6	1.422	-1.061	0.902
H7	1.422	-1.061	-0.902
H8	-0.051	1.014	0.894
H9	-0.051	1.014	-0.894
H10	-1.144	-1.284	0.893
H11	-1.144	-1.284	-0.893
H12	-3.411	-0.612	0.000
H13	-2.672	0.754	0.896
H14	-2.672	0.754	-0.896
H15	3.279	0.022	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5630	2.5895	3.9782	1.4763	1.1236	1.1236	2.1903	2.1903	2.8141	2.8141	4.7870	4.2966	4.2966	1.9527
C2	1.5630		1.5598	2.5868	2.4517	2.2021	2.2021	1.1095	1.1095	2.1923	2.1923	3.5464	2.8457	2.8457	3.2966
C3	2.5895	1.5598		1.5552	3.8555	2.8134	2.8134	2.1984	2.1984	1.1099	1.1099	2.2033	2.2040	2.2040	4.5339
C4	3.9782	2.5868	1.5552		5.0384	4.2622	4.2622	2.8252	2.8252	2.1902	2.1902	1.1062	1.1061	1.1061	5.8551
O5	1.4763	2.4517	3.8555	5.0384		2.1678	2.1678	2.6714	2.6714	4.1573	4.1573	5.9781	5.1881	5.1881	1.0389
H6	1.1236	2.2021	2.8134	4.2622	2.1678		1.8031	2.5441	3.1140	2.5758	3.1394	4.9367	4.4781	4.8253	2.3311
H7	1.1236	2.2021	2.8134	4.2622	2.1678	1.8031		3.1140	2.5441	3.1394	2.5758	4.9367	4.8253	4.4781	2.3311
H8	2.1903	1.1095	2.1984	2.8252	2.6714	2.5441	3.1140		1.7882	2.5446	3.1095	3.8380	2.6335	3.1842	3.5882
H9	2.1903	1.1095	2.1984	2.8252	2.6714	3.1140	2.5441	1.7882		3.1095	2.5446	3.8380	3.1842	2.6335	3.5882
H10	2.8141	2.1923	1.1099	2.1902	4.1573	2.5758	3.1394	2.5446	3.1095		1.7862	2.5275	2.5474	3.1128	4.6979
H11	2.8141	2.1923	1.1099	2.1902	4.1573	3.1394	2.5758	3.1095	2.5446	1.7862		2.5275	3.1128	2.5474	4.6979
H12	4.7870	3.5464	2.2033	1.1062	5.9781	4.9367	4.9367	3.8380	3.8380	2.5275	2.5275		1.7931	1.7931	6.7202
H13	4.2966	2.8457	2.2040	1.1061	5.1881	4.4781	4.8253	2.6335	3.1842	2.5474	3.1128	1.7931		1.7917	6.0626
H14	4.2966	2.8457	2.2040	1.1061	5.1881	4.8253	4.4781	3.1842	2.6335	3.1128	2.5474	1.7931	1.7917		6.0626
H15	1.9527	3.2966	4.5339	5.8551	1.0389	2.3311	2.3311	3.5882	3.5882	4.6979	4.6979	6.7202	6.0626	6.0626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.038	C1	C2	H8	108.901
C1	C2	H9	108.901	C1	O5	H15	100.406
C2	C1	O5	107.508	C2	C1	H6	109.004
C2	C1	H7	109.004	C2	C3	C4	112.287
C2	C3	H10	109.243	C2	C3	H11	109.243
C3	C2	H8	109.745	C3	C2	H9	109.745
C3	C4	H12	110.622	C3	C4	H13	110.686
C3	C4	H14	110.686	C4	C3	H10	109.389
C4	C3	H11	109.389	O5	C1	H6	112.272
O5	C1	H7	112.272	H6	C1	H7	106.716
H8	C2	H9	107.393	H10	C3	H11	107.155
H12	C4	H13	108.289	H12	C4	H14	108.289
H13	C4	H14	108.176

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

using model chemistry: PBEPBE/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	-0.069
2	C	-0.145
3	C	-0.140
4	C	-0.232
5	O	-0.228
6	H	0.061
7	H	0.061
8	H	0.078
9	H	0.078
10	H	0.073
11	H	0.073
12	H	0.077
13	H	0.077
14	H	0.077
15	H	0.159

	x	y	z	Total
	0.122	-1.218	0.000	1.224
CHELPG
AIM
ESP

	x	y	z
x	4.833	0.043	0.000
y	0.043	3.454	0.000
z	0.000	0.000	3.119

<r²>	192.234
(<r²>)^1/2	13.865

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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