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	hartrees
Energy at 0K	-233.603117
Energy at 298.15K	-233.614295
HF Energy	-233.603117
Nuclear repulsion energy	185.261044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3632	17.17
2	A'	3152	2989	36.54
3	A'	3074	2916	52.46
4	A'	3070	2912	17.37
5	A'	3055	2897	24.49
6	A'	3003	2848	58.73
7	A'	1562	1481	3.11
8	A'	1542	1462	5.83
9	A'	1529	1450	1.21
10	A'	1522	1443	0.13
11	A'	1491	1413	8.04
12	A'	1445	1370	2.95
13	A'	1420	1346	4.29
14	A'	1336	1267	28.01
15	A'	1267	1201	44.17
16	A'	1142	1083	11.74
17	A'	1108	1051	58.66
18	A'	1089	1032	18.32
19	A'	1031	978	1.67
20	A'	925	877	14.02
21	A'	444	421	13.09
22	A'	398	378	0.10
23	A'	186	176	2.54
24	A"	3148	2985	58.08
25	A"	3123	2962	39.81
26	A"	3087	2928	5.71
27	A"	3033	2876	61.53
28	A"	1533	1454	7.63
29	A"	1347	1277	0.02
30	A"	1337	1268	1.15
31	A"	1268	1202	0.12
32	A"	1205	1143	2.45
33	A"	969	918	0.04
34	A"	825	782	1.60
35	A"	753	714	2.68
36	A"	294	279	128.85
37	A"	254	240	0.91
38	A"	117	111	2.06
39	A"	112	106	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.340	0.000
C2	0.000	0.339	0.000
C3	-1.164	-0.647	0.000
C4	-2.523	0.043	0.000
O5	2.351	0.666	0.000
H6	1.445	-0.988	0.886
H7	1.445	-0.988	-0.886
H8	-0.059	0.993	0.879
H9	-0.059	0.993	-0.879
H10	-1.088	-1.303	0.877
H11	-1.088	-1.303	-0.877
H12	-3.341	-0.684	0.000
H13	-2.642	0.679	0.883
H14	-2.642	0.679	-0.883
H15	3.212	0.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5161	2.5381	3.8975	1.4148	1.1018	1.1018	2.1329	2.1329	2.7692	2.7692	4.7091	4.2194	4.2194	1.9419
C2	1.5161		1.5255	2.5403	2.3732	2.1532	2.1532	1.0967	1.0967	2.1563	2.1563	3.4939	2.8068	2.8068	3.2134
C3	2.5381	1.5255		1.5246	3.7517	2.7766	2.7766	2.1637	2.1637	1.0978	1.0978	2.1774	2.1741	2.1741	4.4627
C4	3.8975	2.5403	1.5246		4.9133	4.1950	4.1950	2.7828	2.7828	2.1544	2.1544	1.0941	1.0950	1.0950	5.7377
O5	1.4148	2.3732	3.7517	4.9133		2.0836	2.0836	2.5857	2.5857	4.0584	4.0584	5.8493	5.0705	5.0705	0.9644
H6	1.1018	2.1532	2.7766	4.1950	2.0836		1.7729	2.4875	3.0500	2.5529	3.1028	4.8772	4.4149	4.7563	2.3222
H7	1.1018	2.1532	2.7766	4.1950	2.0836	1.7729		3.0500	2.4875	3.1028	2.5529	4.8772	4.7563	4.4149	2.3222
H8	2.1329	1.0967	2.1637	2.7828	2.5857	2.4875	3.0500		1.7571	2.5158	3.0678	3.7883	2.6021	3.1424	3.4712
H9	2.1329	1.0967	2.1637	2.7828	2.5857	3.0500	2.4875	1.7571		3.0678	2.5158	3.7883	3.1424	2.6021	3.4712
H10	2.7692	2.1563	1.0978	2.1544	4.0584	2.5529	3.1028	2.5158	3.0678		1.7543	2.4957	2.5193	3.0734	4.6487
H11	2.7692	2.1563	1.0978	2.1544	4.0584	3.1028	2.5529	3.0678	2.5158	1.7543		2.4957	3.0734	2.5193	4.6487
H12	4.7091	3.4939	2.1774	1.0941	5.8493	4.8772	4.8772	3.7883	3.7883	2.4957	2.4957		1.7680	1.7680	6.6160
H13	4.2194	2.8068	2.1741	1.0950	5.0705	4.4149	4.7563	2.6021	3.1424	2.5193	3.0734	1.7680		1.7663	5.9371
H14	4.2194	2.8068	2.1741	1.0950	5.0705	4.7563	4.4149	3.1424	2.6021	3.0734	2.5193	1.7680	1.7663		5.9371
H15	1.9419	3.2134	4.4627	5.7377	0.9644	2.3222	2.3222	3.4712	3.4712	4.6487	4.6487	6.6160	5.9371	5.9371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.116	C1	C2	H8	108.372
C1	C2	H9	108.372	C1	O5	H15	107.907
C2	C1	O5	108.086	C2	C1	H6	109.651
C2	C1	H7	109.651	C2	C3	C4	112.788
C2	C3	H10	109.486	C2	C3	H11	109.486
C3	C2	H8	110.133	C3	C2	H9	110.133
C3	C4	H12	111.440	C3	C4	H13	111.122
C3	C4	H14	111.122	C4	C3	H10	109.397
C4	C3	H11	109.397	O5	C1	H6	111.161
O5	C1	H7	111.161	H6	C1	H7	107.126
H8	C2	H9	106.474	H10	C3	H11	106.065
H12	C4	H13	107.732	H12	C4	H14	107.732
H13	C4	H14	107.512

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

using model chemistry: mPW1PW91/6-31G*

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	-0.075
2	C	-0.321
3	C	-0.325
4	C	-0.516
5	O	-0.637
6	H	0.141
7	H	0.141
8	H	0.175
9	H	0.175
10	H	0.162
11	H	0.162
12	H	0.170
13	H	0.171
14	H	0.171
15	H	0.407

	x	y	z	Total
	0.315	-1.514	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	8.199	0.072	0.000
y	0.072	6.545	0.000
z	0.000	0.000	6.194

<r²>	185.899
(<r²>)^1/2	13.634

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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