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	hartrees
Energy at 0K	-230.703678
Energy at 298.15K	-230.714612
HF Energy	-230.703678
Nuclear repulsion energy	182.293530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3326	38.35
2	A'	3532	3104	1.50
3	A'	3395	2984	4.90
4	A'	3384	2974	1.76
5	A'	3358	2951	2.34
6	A'	3276	2879	15.16
7	A'	1714	1506	2.40
8	A'	1707	1500	2.10
9	A'	1692	1487	0.46
10	A'	1681	1477	0.88
11	A'	1634	1436	6.66
12	A'	1594	1401	0.31
13	A'	1554	1366	3.90
14	A'	1465	1287	3.69
15	A'	1367	1201	23.58
16	A'	1228	1080	1.10
17	A'	1181	1038	4.40
18	A'	1166	1025	3.50
19	A'	1100	967	2.07
20	A'	997	876	8.62
21	A'	433	380	5.70
22	A'	411	361	0.07
23	A'	190	167	1.88
24	A"	3534	3106	2.64
25	A"	3507	3083	3.62
26	A"	3489	3066	0.44
27	A"	3376	2967	18.37
28	A"	1702	1496	3.96
29	A"	1444	1269	0.04
30	A"	1421	1249	0.11
31	A"	1355	1191	0.00
32	A"	1245	1094	4.00
33	A"	1040	914	0.02
34	A"	880	773	1.56
35	A"	796	699	5.39
36	A"	348	306	69.12
37	A"	239	210	0.04
38	A"	115	101	2.51
39	A"	97	85	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-0.388	0.000
C2	0.000	0.358	0.000
C3	-1.200	-0.622	0.000
C4	-2.558	0.116	0.000
O5	2.421	0.615	0.000
H6	1.414	-1.048	0.894
H7	1.414	-1.048	-0.894
H8	-0.050	1.007	0.887
H9	-0.050	1.007	-0.887
H10	-1.138	-1.273	0.886
H11	-1.138	-1.273	-0.886
H12	-3.388	-0.603	0.000
H13	-2.653	0.752	0.889
H14	-2.653	0.752	-0.889
H15	3.255	0.027	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5518	2.5715	3.9508	1.4596	1.1126	1.1126	2.1733	2.1733	2.7948	2.7948	4.7535	4.2667	4.2667	1.9394
C2	1.5518		1.5491	2.5692	2.4347	2.1854	2.1854	1.1005	1.1005	2.1767	2.1767	3.5213	2.8260	2.8260	3.2722
C3	2.5715	1.5491		1.5451	3.8265	2.7956	2.7956	2.1829	2.1829	1.1010	1.1010	2.1879	2.1887	2.1887	4.5023
C4	3.9508	2.5692	1.5451		5.0038	4.2345	4.2345	2.8059	2.8059	2.1744	2.1744	1.0977	1.0976	1.0976	5.8138
O5	1.4596	2.4347	3.8265	5.0038		2.1400	2.1400	2.6541	2.6541	4.1249	4.1249	5.9351	5.1535	5.1535	1.0210
H6	1.1126	2.1854	2.7956	4.2345	2.1400		1.7877	2.5238	3.0887	2.5620	3.1195	4.9048	4.4483	4.7923	2.3118
H7	1.1126	2.1854	2.7956	4.2345	2.1400	1.7877		3.0887	2.5238	3.1195	2.5620	4.9048	4.7923	4.4483	2.3118
H8	2.1733	1.1005	2.1829	2.8059	2.6541	2.5238	3.0887		1.7736	2.5266	3.0865	3.8109	2.6163	3.1620	3.5597
H9	2.1733	1.1005	2.1829	2.8059	2.6541	3.0887	2.5238	1.7736		3.0865	2.5266	3.8109	3.1620	2.6163	3.5597
H10	2.7948	2.1767	1.1010	2.1744	4.1249	2.5620	3.1195	2.5266	3.0865		1.7718	2.5091	2.5291	3.0898	4.6662
H11	2.7948	2.1767	1.1010	2.1744	4.1249	3.1195	2.5620	3.0865	2.5266	1.7718		2.5091	3.0898	2.5291	4.6662
H12	4.7535	3.5213	2.1879	1.0977	5.9351	4.9048	4.9048	3.8109	3.8109	2.5091	2.5091		1.7792	1.7792	6.6729
H13	4.2667	2.8260	2.1887	1.0976	5.1535	4.4483	4.7923	2.6163	3.1620	2.5291	3.0898	1.7792		1.7779	6.0192
H14	4.2667	2.8260	2.1887	1.0976	5.1535	4.7923	4.4483	3.1620	2.6163	3.0898	2.5291	1.7792	1.7779		6.0192
H15	1.9394	3.2722	4.5023	5.8138	1.0210	2.3118	2.3118	3.5597	3.5597	4.6662	4.6662	6.6729	6.0192	6.0192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.051	C1	C2	H8	108.863
C1	C2	H9	108.863	C1	O5	H15	101.386
C2	C1	O5	107.857	C2	C1	H6	109.107
C2	C1	H7	109.107	C2	C3	C4	112.270
C2	C3	H10	109.273	C2	C3	H11	109.273
C3	C2	H8	109.784	C3	C2	H9	109.784
C3	C4	H12	110.620	C3	C4	H13	110.694
C3	C4	H14	110.694	C4	C3	H10	109.371
C4	C3	H11	109.371	O5	C1	H6	111.904
O5	C1	H7	111.904	H6	C1	H7	106.912
H8	C2	H9	107.374	H10	C3	H11	107.149
H12	C4	H13	108.282	H12	C4	H14	108.282
H13	C4	H14	108.178

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

using model chemistry: mPW1PW91/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	-0.057
2	C	-0.143
3	C	-0.137
4	C	-0.231
5	O	-0.253
6	H	0.061
7	H	0.061
8	H	0.078
9	H	0.078
10	H	0.072
11	H	0.072
12	H	0.076
13	H	0.076
14	H	0.076
15	H	0.168

	x	y	z	Total
	0.103	-1.314	0.000	1.318
CHELPG
AIM
ESP

<r²>	189.830
(<r²>)^1/2	13.778

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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