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	hartrees
Energy at 0K	-231.149306
Energy at 298.15K	-231.160471
HF Energy	-231.149306
Nuclear repulsion energy	185.033035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3358	0.71
2	A'	3067	3017	19.87
3	A'	2990	2941	26.38
4	A'	2980	2931	16.85
5	A'	2963	2914	11.96
6	A'	2866	2819	56.47
7	A'	1528	1503	4.27
8	A'	1507	1482	13.70
9	A'	1492	1467	3.26
10	A'	1483	1459	0.61
11	A'	1430	1407	1.08
12	A'	1398	1375	11.63
13	A'	1353	1330	4.43
14	A'	1294	1273	33.50
15	A'	1233	1213	32.33
16	A'	1119	1101	5.34
17	A'	1087	1069	2.50
18	A'	1037	1020	71.90
19	A'	1019	1003	1.15
20	A'	911	896	26.76
21	A'	427	420	14.33
22	A'	402	396	0.46
23	A'	176	173	3.44
24	A"	3060	3009	37.57
25	A"	3042	2992	13.90
26	A"	2997	2948	3.36
27	A"	2888	2841	68.49
28	A"	1498	1474	13.92
29	A"	1312	1291	0.47
30	A"	1304	1282	2.70
31	A"	1227	1207	1.06
32	A"	1157	1138	0.77
33	A"	963	947	0.13
34	A"	829	815	1.55
35	A"	755	743	7.05
36	A"	311	305	145.44
37	A"	252	248	0.76
38	A"	121	119	6.81
39	A"	112	110	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	-0.358	0.000
C2	0.000	0.333	0.000
C3	-1.154	-0.655	0.000
C4	-2.502	0.052	0.000
O5	2.329	0.685	0.000
H6	1.399	-1.022	0.896
H7	1.399	-1.022	-0.896
H8	-0.052	0.988	0.891
H9	-0.052	0.988	-0.891
H10	-1.073	-1.312	0.890
H11	-1.073	-1.312	-0.890
H12	-3.341	-0.666	0.000
H13	-2.598	0.697	0.893
H14	-2.598	0.697	-0.893
H15	3.234	0.254	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5102	2.5142	3.8664	1.4361	1.1163	1.1163	2.1339	2.1339	2.7449	2.7449	4.6933	4.1762	4.1762	1.9882
C2	1.5102		1.5192	2.5177	2.3559	2.1438	2.1438	1.1071	1.1071	2.1559	2.1559	3.4868	2.7713	2.7713	3.2351
C3	2.5142	1.5192		1.5221	3.7323	2.7305	2.7305	2.1696	2.1696	1.1090	1.1090	2.1867	2.1702	2.1702	4.4813
C4	3.8664	2.5177	1.5221		4.8727	4.1441	4.1441	2.7695	2.7695	2.1666	2.1666	1.1039	1.1055	1.1055	5.7396
O5	1.4361	2.3559	3.7323	4.8727		2.1403	2.1403	2.5611	2.5611	4.0439	4.0439	5.8288	5.0079	5.0079	1.0021
H6	1.1163	2.1438	2.7305	4.1441	2.1403		1.7922	2.4794	3.0562	2.4888	3.0633	4.8368	4.3510	4.7044	2.4078
H7	1.1163	2.1438	2.7305	4.1441	2.1403	1.7922		3.0562	2.4794	3.0633	2.4888	4.8368	4.7044	4.3510	2.4078
H8	2.1339	1.1071	2.1696	2.7695	2.5611	2.4794	3.0562		1.7815	2.5162	3.0826	3.7870	2.5624	3.1220	3.4835
H9	2.1339	1.1071	2.1696	2.7695	2.5611	3.0562	2.4794	1.7815		3.0826	2.5162	3.7870	3.1220	2.5624	3.4835
H10	2.7449	2.1559	1.1090	2.1666	4.0439	2.4888	3.0633	2.5162	3.0826		1.7799	2.5204	2.5221	3.0886	4.6682
H11	2.7449	2.1559	1.1090	2.1666	4.0439	3.0633	2.4888	3.0826	2.5162	1.7799		2.5204	3.0886	2.5221	4.6682
H12	4.6933	3.4868	2.1867	1.1039	5.8288	4.8368	4.8368	3.7870	3.7870	2.5204	2.5204		1.7902	1.7902	6.6388
H13	4.1762	2.7713	2.1702	1.1055	5.0079	4.3510	4.7044	2.5624	3.1220	2.5221	3.0886	1.7902		1.7858	5.9169
H14	4.1762	2.7713	2.1702	1.1055	5.0079	4.7044	4.3510	3.1220	2.5624	3.0886	2.5221	1.7902	1.7858		5.9169
H15	1.9882	3.2351	4.4813	5.7396	1.0021	2.4078	2.4078	3.4835	3.4835	4.6682	4.6682	6.6388	5.9169	5.9169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.181	C1	C2	H8	108.253
C1	C2	H9	108.253	C1	O5	H15	107.935
C2	C1	O5	106.158	C2	C1	H6	108.482
C2	C1	H7	108.482	C2	C3	C4	111.756
C2	C3	H10	109.238	C2	C3	H11	109.238
C3	C2	H8	110.423	C3	C2	H9	110.423
C3	C4	H12	111.766	C3	C4	H13	110.364
C3	C4	H14	110.364	C4	C3	H10	109.873
C4	C3	H11	109.873	O5	C1	H6	113.386
O5	C1	H7	113.386	H6	C1	H7	106.785
H8	C2	H9	107.139	H10	C3	H11	106.730
H12	C4	H13	108.242	H12	C4	H14	108.242
H13	C4	H14	107.739

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

using model chemistry: LSDA/3-21G

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	-0.201
2	C	-0.417
3	C	-0.436
4	C	-0.622
5	O	-0.525
6	H	0.181
7	H	0.181
8	H	0.222
9	H	0.222
10	H	0.208
11	H	0.208
12	H	0.211
13	H	0.212
14	H	0.212
15	H	0.345

	x	y	z	Total
	0.534	-1.452	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	8.153	0.112	0.000
y	0.112	6.363	0.000
z	0.000	0.000	5.948

<r²>	184.092
(<r²>)^1/2	13.568

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

using model chemistry: LSDA/3-21G

States and conformations

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