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	hartrees
Energy at 0K	-233.631063
Energy at 298.15K	-233.642192
HF Energy	-233.631063
Nuclear repulsion energy	185.173283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3720	31.62
2	A'	3144	2993	36.53
3	A'	3066	2919	50.96
4	A'	3061	2913	24.21
5	A'	3048	2901	29.76
6	A'	3008	2863	58.05
7	A'	1532	1458	3.51
8	A'	1515	1442	8.02
9	A'	1503	1430	1.47
10	A'	1498	1426	0.10
11	A'	1461	1390	9.54
12	A'	1423	1354	4.39
13	A'	1400	1333	2.13
14	A'	1314	1251	19.18
15	A'	1246	1186	41.52
16	A'	1127	1073	9.36
17	A'	1094	1042	60.21
18	A'	1081	1029	34.99
19	A'	1022	973	0.48
20	A'	918	873	14.23
21	A'	443	421	14.19
22	A'	398	379	0.11
23	A'	186	177	2.80
24	A"	3140	2988	57.69
25	A"	3118	2968	36.68
26	A"	3082	2933	5.68
27	A"	3044	2898	43.93
28	A"	1508	1435	9.84
29	A"	1331	1267	0.01
30	A"	1323	1260	1.39
31	A"	1255	1194	0.14
32	A"	1190	1133	1.89
33	A"	958	912	0.01
34	A"	817	778	1.13
35	A"	746	710	2.28
36	A"	273	260	132.38
37	A"	249	237	3.21
38	A"	114	108	0.95
39	A"	106	101	6.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.345	0.000
C2	0.000	0.340	0.000
C3	-1.167	-0.644	0.000
C4	-2.525	0.050	0.000
O5	2.358	0.656	0.000
H6	1.443	-0.988	0.888
H7	1.443	-0.988	-0.888
H8	-0.059	0.993	0.879
H9	-0.059	0.993	-0.879
H10	-1.093	-1.299	0.877
H11	-1.093	-1.299	-0.877
H12	-3.344	-0.674	0.000
H13	-2.643	0.686	0.883
H14	-2.643	0.686	-0.883
H15	3.221	0.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5155	2.5358	3.8965	1.4193	1.1000	1.1000	2.1336	2.1336	2.7668	2.7668	4.7068	4.2190	4.2190	1.9570
C2	1.5155		1.5260	2.5413	2.3789	2.1532	2.1532	1.0962	1.0962	2.1566	2.1566	3.4942	2.8079	2.8079	3.2228
C3	2.5358	1.5260		1.5251	3.7563	2.7783	2.7783	2.1628	2.1628	1.0973	1.0973	2.1773	2.1742	2.1742	4.4744
C4	3.8965	2.5413	1.5251		4.9200	4.1967	4.1967	2.7824	2.7824	2.1538	2.1538	1.0934	1.0944	1.0944	5.7486
O5	1.4193	2.3789	3.7563	4.9200		2.0800	2.0800	2.5934	2.5934	4.0619	4.0619	5.8546	5.0782	5.0782	0.9607
H6	1.1000	2.1532	2.7783	4.1967	2.0800		1.7759	2.4862	3.0499	2.5555	3.1057	4.8789	4.4161	4.7578	2.3326
H7	1.1000	2.1532	2.7783	4.1967	2.0800	1.7759		3.0499	2.4862	3.1057	2.5555	4.8789	4.7578	4.4161	2.3326
H8	2.1336	1.0962	2.1628	2.7824	2.5934	2.4862	3.0499		1.7572	2.5147	3.0669	3.7872	2.6024	3.1424	3.4793
H9	2.1336	1.0962	2.1628	2.7824	2.5934	3.0499	2.4862	1.7572		3.0669	2.5147	3.7872	3.1424	2.6024	3.4793
H10	2.7668	2.1566	1.0973	2.1538	4.0619	2.5555	3.1057	2.5147	3.0669		1.7540	2.4950	2.5186	3.0724	4.6615
H11	2.7668	2.1566	1.0973	2.1538	4.0619	3.1057	2.5555	3.0669	2.5147	1.7540		2.4950	3.0724	2.5186	4.6615
H12	4.7068	3.4942	2.1773	1.0934	5.8546	4.8789	4.8789	3.7872	3.7872	2.4950	2.4950		1.7667	1.7667	6.6272
H13	4.2190	2.8079	2.1742	1.0944	5.0782	4.4161	4.7578	2.6024	3.1424	2.5186	3.0724	1.7667		1.7654	5.9473
H14	4.2190	2.8079	2.1742	1.0944	5.0782	4.7578	4.4161	3.1424	2.6024	3.0724	2.5186	1.7667	1.7654		5.9473
H15	1.9570	3.2228	4.4744	5.7486	0.9607	2.3326	2.3326	3.4793	3.4793	4.6615	4.6615	6.6272	5.9473	5.9473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.969	C1	C2	H8	108.492
C1	C2	H9	108.492	C1	O5	H15	109.103
C2	C1	O5	108.261	C2	C1	H6	109.797
C2	C1	H7	109.797	C2	C3	C4	112.802
C2	C3	H10	109.503	C2	C3	H11	109.503
C3	C2	H8	110.060	C3	C2	H9	110.060
C3	C4	H12	111.447	C3	C4	H13	111.137
C3	C4	H14	111.137	C4	C3	H10	109.353
C4	C3	H11	109.353	O5	C1	H6	110.665
O5	C1	H7	110.665	H6	C1	H7	107.654
H8	C2	H9	106.546	H10	C3	H11	106.108
H12	C4	H13	107.707	H12	C4	H14	107.707
H13	C4	H14	107.523

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.165
2	C	-0.304
3	C	-0.208
4	C	-0.598
5	O	-0.528
6	H	0.140
7	H	0.140
8	H	0.174
9	H	0.174
10	H	0.160
11	H	0.160
12	H	0.166
13	H	0.167
14	H	0.167
15	H	0.354

	x	y	z	Total
	0.172	-1.702	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	9.010	0.086	0.000
y	0.086	7.460	0.000
z	0.000	0.000	6.893

<r²>	186.732
(<r²>)^1/2	13.665

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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