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	hartrees
Energy at 0K	-233.555121
Energy at 298.15K	-233.566085
HF Energy	-233.555121
Nuclear repulsion energy	183.204801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3655	6.76
2	A'	3023	3006	40.37
3	A'	2957	2941	44.76
4	A'	2950	2933	33.90
5	A'	2934	2918	18.71
6	A'	2869	2853	58.97
7	A'	1489	1481	1.82
8	A'	1474	1465	2.80
9	A'	1459	1451	0.15
10	A'	1450	1442	0.18
11	A'	1418	1410	8.85
12	A'	1376	1368	0.80
13	A'	1348	1341	4.49
14	A'	1284	1277	13.38
15	A'	1215	1209	39.77
16	A'	1083	1077	0.55
17	A'	1028	1022	1.59
18	A'	1008	1003	85.31
19	A'	965	959	0.12
20	A'	879	874	12.88
21	A'	424	422	11.09
22	A'	382	380	0.10
23	A'	178	177	1.81
24	A"	3019	3002	62.39
25	A"	2990	2974	43.77
26	A"	2956	2940	4.65
27	A"	2889	2873	58.46
28	A"	1464	1456	4.16
29	A"	1292	1285	0.04
30	A"	1277	1270	0.83
31	A"	1212	1205	0.02
32	A"	1154	1148	1.70
33	A"	931	926	0.05
34	A"	795	791	0.96
35	A"	728	724	1.82
36	A"	258	257	91.58
37	A"	245	244	5.26
38	A"	110	109	1.39
39	A"	107	106	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-0.343	0.000
C2	0.000	0.340	0.000
C3	-1.177	-0.658	0.000
C4	-2.554	0.035	0.000
O5	2.377	0.686	0.000
H6	1.469	-0.996	0.893
H7	1.469	-0.996	-0.893
H8	-0.062	0.999	0.884
H9	-0.062	0.999	-0.884
H10	-1.099	-1.319	0.882
H11	-1.099	-1.319	-0.882
H12	-3.374	-0.700	0.000
H13	-2.678	0.676	0.889
H14	-2.678	0.676	-0.889
H15	3.244	0.247	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5337	2.5697	3.9458	1.4373	1.1105	1.1105	2.1546	2.1546	2.8012	2.8012	4.7609	4.2713	4.2713	1.9617
C2	1.5337		1.5429	2.5722	2.4022	2.1767	2.1767	1.1043	1.1043	2.1769	2.1769	3.5305	2.8419	2.8419	3.2457
C3	2.5697	1.5429		1.5422	3.7996	2.8124	2.8124	2.1836	2.1836	1.1053	1.1053	2.1976	2.1964	2.1964	4.5129
C4	3.9458	2.5722	1.5422		4.9739	4.2478	4.2478	2.8139	2.8139	2.1750	2.1750	1.1014	1.1025	1.1025	5.8024
O5	1.4373	2.4022	3.7996	4.9739		2.1101	2.1101	2.6133	2.6133	4.1091	4.1091	5.9157	5.1328	5.1328	0.9721
H6	1.1105	2.1767	2.8124	4.2478	2.1101		1.7860	2.5144	3.0789	2.5881	3.1386	4.9331	4.4711	4.8131	2.3445
H7	1.1105	2.1767	2.8124	4.2478	2.1101	1.7860		3.0789	2.5144	3.1386	2.5881	4.9331	4.8131	4.4711	2.3445
H8	2.1546	1.1043	2.1836	2.8139	2.6133	2.5144	3.0789		1.7679	2.5391	3.0931	3.8253	2.6357	3.1765	3.5043
H9	2.1546	1.1043	2.1836	2.8139	2.6133	3.0789	2.5144	1.7679		3.0931	2.5391	3.8253	3.1765	2.6357	3.5043
H10	2.8012	2.1769	1.1053	2.1750	4.1091	2.5881	3.1386	2.5391	3.0931		1.7650	2.5172	2.5442	3.1001	4.7011
H11	2.8012	2.1769	1.1053	2.1750	4.1091	3.1386	2.5881	3.0931	2.5391	1.7650		2.5172	3.1001	2.5442	4.7011
H12	4.7609	3.5305	2.1976	1.1014	5.9157	4.9331	4.9331	3.8253	3.8253	2.5172	2.5172		1.7796	1.7796	6.6858
H13	4.2713	2.8419	2.1964	1.1025	5.1328	4.4711	4.8131	2.6357	3.1765	2.5442	3.1001	1.7796		1.7778	6.0043
H14	4.2713	2.8419	2.1964	1.1025	5.1328	4.8131	4.4711	3.1765	2.6357	3.1001	2.5442	1.7796	1.7778		6.0043
H15	1.9617	3.2457	4.5129	5.8024	0.9721	2.3445	2.3445	3.5043	3.5043	4.7011	4.7011	6.6858	6.0043	6.0043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.284	C1	C2	H8	108.426
C1	C2	H9	108.426	C1	O5	H15	107.440
C2	C1	O5	107.861	C2	C1	H6	109.780
C2	C1	H7	109.780	C2	C3	C4	112.972
C2	C3	H10	109.467	C2	C3	H11	109.467
C3	C2	H8	110.049	C3	C2	H9	110.049
C3	C4	H12	111.367	C3	C4	H13	111.208
C3	C4	H14	111.208	C4	C3	H10	109.366
C4	C3	H11	109.366	O5	C1	H6	111.183
O5	C1	H7	111.183	H6	C1	H7	107.056
H8	C2	H9	106.351	H10	C3	H11	105.962
H12	C4	H13	107.702	H12	C4	H14	107.702
H13	C4	H14	107.466

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.080
2	C	-0.102
3	C	-0.127
4	C	-0.339
5	O	-0.374
6	H	0.067
7	H	0.067
8	H	0.085
9	H	0.085
10	H	0.078
11	H	0.078
12	H	0.094
13	H	0.101
14	H	0.101
15	H	0.265

	x	y	z	Total
	0.270	-1.295	0.000	1.323
CHELPG
AIM
ESP

	x	y	z
x	9.176	0.098	0.000
y	0.098	7.033	0.000
z	0.000	0.000	6.613

<r²>	190.155
(<r²>)^1/2	13.790

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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