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	hartrees
Energy at 0K	-233.670928
Energy at 298.15K	-233.682054
HF Energy	-233.670928
Nuclear repulsion energy	185.377521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3715	27.32
2	A'	3104	2985	36.37
3	A'	3034	2917	60.88
4	A'	3030	2914	16.21
5	A'	3017	2901	18.78
6	A'	2970	2856	55.32
7	A'	1520	1462	2.80
8	A'	1503	1445	6.29
9	A'	1490	1433	0.81
10	A'	1483	1426	0.16
11	A'	1453	1397	4.44
12	A'	1407	1353	3.09
13	A'	1390	1336	3.54
14	A'	1312	1262	20.60
15	A'	1245	1197	36.25
16	A'	1120	1077	4.31
17	A'	1078	1037	40.86
18	A'	1068	1027	54.95
19	A'	1011	972	0.26
20	A'	910	875	13.14
21	A'	439	422	12.29
22	A'	393	378	0.08
23	A'	182	175	2.16
24	A"	3100	2981	59.33
25	A"	3077	2959	35.98
26	A"	3042	2925	3.30
27	A"	2998	2882	43.59
28	A"	1493	1436	7.48
29	A"	1324	1273	0.01
30	A"	1314	1263	0.76
31	A"	1246	1198	0.14
32	A"	1183	1138	1.78
33	A"	954	917	0.01
34	A"	811	780	0.86
35	A"	742	713	2.85
36	A"	269	258	106.95
37	A"	247	238	2.00
38	A"	113	109	2.49
39	A"	110	106	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.345	0.000
C2	0.000	0.340	0.000
C3	-1.166	-0.640	0.000
C4	-2.523	0.052	0.000
O5	2.359	0.653	0.000
H6	1.438	-0.990	0.885
H7	1.438	-0.990	-0.885
H8	-0.059	0.993	0.876
H9	-0.059	0.993	-0.876
H10	-1.092	-1.295	0.875
H11	-1.092	-1.295	-0.875
H12	-3.340	-0.672	0.000
H13	-2.641	0.687	0.881
H14	-2.641	0.687	-0.881
H15	3.215	0.220	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5135	2.5328	3.8924	1.4194	1.0989	1.0989	2.1310	2.1310	2.7619	2.7619	4.7010	4.2152	4.2152	1.9490
C2	1.5135		1.5234	2.5390	2.3793	2.1496	2.1496	1.0943	1.0943	2.1521	2.1521	3.4900	2.8060	2.8060	3.2169
C3	2.5328	1.5234		1.5227	3.7545	2.7728	2.7728	2.1588	2.1588	1.0952	1.0952	2.1743	2.1711	2.1711	4.4645
C4	3.8924	2.5390	1.5227		4.9181	4.1900	4.1900	2.7792	2.7792	2.1507	2.1507	1.0916	1.0925	1.0925	5.7398
O5	1.4194	2.3793	3.7545	4.9181		2.0809	2.0809	2.5937	2.5937	4.0580	4.0580	5.8507	5.0772	5.0772	0.9593
H6	1.0989	2.1496	2.7728	4.1900	2.0809		1.7709	2.4841	3.0455	2.5485	3.0972	4.8701	4.4107	4.7512	2.3247
H7	1.0989	2.1496	2.7728	4.1900	2.0809	1.7709		3.0455	2.4841	3.0972	2.5485	4.8701	4.7512	4.4107	2.3247
H8	2.1310	1.0943	2.1588	2.7792	2.5937	2.4841	3.0455		1.7530	2.5102	3.0607	3.7822	2.6006	3.1388	3.4757
H9	2.1310	1.0943	2.1588	2.7792	2.5937	3.0455	2.4841	1.7530		3.0607	2.5102	3.7822	3.1388	2.6006	3.4757
H10	2.7619	2.1521	1.0952	2.1507	4.0580	2.5485	3.0972	2.5102	3.0607		1.7492	2.4916	2.5158	3.0678	4.6485
H11	2.7619	2.1521	1.0952	2.1507	4.0580	3.0972	2.5485	3.0607	2.5102	1.7492		2.4916	3.0678	2.5158	4.6485
H12	4.7010	3.4900	2.1743	1.0916	5.8507	4.8701	4.8701	3.7822	3.7822	2.4916	2.4916		1.7635	1.7635	6.6153
H13	4.2152	2.8060	2.1711	1.0925	5.0772	4.4107	4.7512	2.6006	3.1388	2.5158	3.0678	1.7635		1.7619	5.9403
H14	4.2152	2.8060	2.1711	1.0925	5.0772	4.7512	4.4107	3.1388	2.6006	3.0678	2.5158	1.7635	1.7619		5.9403
H15	1.9490	3.2169	4.4645	5.7398	0.9593	2.3247	2.3247	3.4757	3.4757	4.6485	4.6485	6.6153	5.9403	5.9403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.032	C1	C2	H8	108.535
C1	C2	H9	108.535	C1	O5	H15	108.491
C2	C1	O5	108.394	C2	C1	H6	109.728
C2	C1	H7	109.728	C2	C3	C4	112.928
C2	C3	H10	109.452	C2	C3	H11	109.452
C3	C2	H8	110.032	C3	C2	H9	110.032
C3	C4	H12	111.479	C3	C4	H13	111.162
C3	C4	H14	111.162	C4	C3	H10	109.392
C4	C3	H11	109.392	O5	C1	H6	110.805
O5	C1	H7	110.805	H6	C1	H7	107.376
H8	C2	H9	106.443	H10	C3	H11	105.989
H12	C4	H13	107.685	H12	C4	H14	107.685
H13	C4	H14	107.479

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

using model chemistry: B3PW91/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	0.037
2	C	-0.145
3	C	-0.162
4	C	-0.280
5	O	-0.328
6	H	0.045
7	H	0.045
8	H	0.087
9	H	0.087
10	H	0.080
11	H	0.080
12	H	0.092
13	H	0.088
14	H	0.088
15	H	0.187

	x	y	z	Total
	0.249	-1.458	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	9.619	0.033	0.000
y	0.033	7.616	0.000
z	0.000	0.000	7.044

<r²>	186.230
(<r²>)^1/2	13.647

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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