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	hartrees
Energy at 0K	-233.765931
Energy at 298.15K	-233.777022
HF Energy	-233.765931
Nuclear repulsion energy	184.832333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3701	29.22
2	A'	3085	2984	39.56
3	A'	3023	2925	58.01
4	A'	3019	2921	21.16
5	A'	3005	2907	21.63
6	A'	2972	2875	49.29
7	A'	1525	1476	3.18
8	A'	1510	1461	5.84
9	A'	1497	1448	0.47
10	A'	1490	1442	0.27
11	A'	1448	1400	5.83
12	A'	1415	1369	2.30
13	A'	1391	1346	2.84
14	A'	1316	1274	13.09
15	A'	1241	1201	39.14
16	A'	1113	1077	0.49
17	A'	1057	1023	0.51
18	A'	1047	1013	104.40
19	A'	993	961	0.52
20	A'	905	875	13.76
21	A'	438	424	12.94
22	A'	394	381	0.12
23	A'	186	180	2.30
24	A"	3081	2981	66.94
25	A"	3060	2960	34.92
26	A"	3024	2926	3.69
27	A"	2996	2898	33.55
28	A"	1500	1451	6.98
29	A"	1328	1285	0.01
30	A"	1317	1274	0.77
31	A"	1250	1210	0.10
32	A"	1186	1148	1.28
33	A"	957	926	0.01
34	A"	814	788	0.65
35	A"	743	719	2.11
36	A"	256	248	98.85
37	A"	243	235	7.72
38	A"	111	107	1.49
39	A"	106	103	5.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.351	0.000
C2	0.000	0.341	0.000
C3	-1.173	-0.640	0.000
C4	-2.532	0.057	0.000
O5	2.371	0.651	0.000
H6	1.445	-0.991	0.886
H7	1.445	-0.991	-0.886
H8	-0.058	0.992	0.876
H9	-0.058	0.992	-0.876
H10	-1.101	-1.294	0.875
H11	-1.101	-1.294	-0.875
H12	-3.350	-0.665	0.000
H13	-2.649	0.691	0.881
H14	-2.649	0.691	-0.881
H15	3.232	0.224	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5176	2.5402	3.9047	1.4295	1.0965	1.0965	2.1342	2.1342	2.7686	2.7686	4.7113	4.2266	4.2266	1.9666
C2	1.5176		1.5288	2.5482	2.3912	2.1550	2.1550	1.0933	1.0933	2.1560	2.1560	3.4976	2.8138	2.8138	3.2340
C3	2.5402	1.5288		1.5280	3.7715	2.7853	2.7853	2.1621	2.1621	1.0941	1.0941	2.1773	2.1746	2.1746	4.4884
C4	3.9047	2.5482	1.5280		4.9392	4.2070	4.2070	2.7868	2.7868	2.1537	2.1537	1.0907	1.0917	1.0917	5.7666
O5	1.4295	2.3912	3.7715	4.9392		2.0823	2.0823	2.6044	2.6044	4.0742	4.0742	5.8703	5.0972	5.0972	0.9610
H6	1.0965	2.1550	2.7853	4.2070	2.0823		1.7711	2.4874	3.0482	2.5635	3.1096	4.8865	4.4261	4.7655	2.3350
H7	1.0965	2.1550	2.7853	4.2070	2.0823	1.7711		3.0482	2.4874	3.1096	2.5635	4.8865	4.7655	4.4261	2.3350
H8	2.1342	1.0933	2.1621	2.7868	2.6044	2.4874	3.0482		1.7527	2.5123	3.0622	3.7884	2.6090	3.1455	3.4899
H9	2.1342	1.0933	2.1621	2.7868	2.6044	3.0482	2.4874	1.7527		3.0622	2.5123	3.7884	3.1455	2.6090	3.4899
H10	2.7686	2.1560	1.0941	2.1537	4.0742	2.5635	3.1096	2.5123	3.0622		1.7490	2.4936	2.5177	3.0691	4.6732
H11	2.7686	2.1560	1.0941	2.1537	4.0742	3.1096	2.5635	3.0622	2.5123	1.7490		2.4936	3.0691	2.5177	4.6732
H12	4.7113	3.4976	2.1773	1.0907	5.8703	4.8865	4.8865	3.7884	3.7884	2.4936	2.4936		1.7625	1.7625	6.6414
H13	4.2266	2.8138	2.1746	1.0917	5.0972	4.4261	4.7655	2.6090	3.1455	2.5177	3.0691	1.7625		1.7613	5.9651
H14	4.2266	2.8138	2.1746	1.0917	5.0972	4.7655	4.4261	3.1455	2.6090	3.0691	2.5177	1.7625	1.7613		5.9651
H15	1.9666	3.2340	4.4884	5.7666	0.9610	2.3350	2.3350	3.4899	3.4899	4.6732	4.6732	6.6414	5.9651	5.9651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.983	C1	C2	H8	108.560
C1	C2	H9	108.560	C1	O5	H15	109.136
C2	C1	O5	108.423	C2	C1	H6	109.998
C2	C1	H7	109.998	C2	C3	C4	112.946
C2	C3	H10	109.444	C2	C3	H11	109.444
C3	C2	H8	109.975	C3	C2	H9	109.975
C3	C4	H12	111.402	C3	C4	H13	111.130
C3	C4	H14	111.130	C4	C3	H10	109.328
C4	C3	H11	109.328	O5	C1	H6	110.351
O5	C1	H7	110.351	H6	C1	H7	107.720
H8	C2	H9	106.569	H10	C3	H11	106.123
H12	C4	H13	107.727	H12	C4	H14	107.727
H13	C4	H14	107.545

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.161
2	C	-0.086
3	C	-0.148
4	C	-0.753
5	O	-0.510
6	H	0.164
7	H	0.164
8	H	0.180
9	H	0.180
10	H	0.162
11	H	0.162
12	H	0.169
13	H	0.190
14	H	0.190
15	H	0.096

	x	y	z	Total
	0.095	-1.554	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	10.266	0.095	0.000
y	0.095	8.229	0.000
z	0.000	0.000	7.592

<r²>	187.950
(<r²>)^1/2	13.709

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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