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	hartrees
Energy at 0K	-233.654731
Energy at 298.15K	-233.665941
HF Energy	-233.654731
Nuclear repulsion energy	185.538963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3686	10.93
2	A'	3127	2984	45.85
3	A'	3057	2918	59.66
4	A'	3051	2912	22.10
5	A'	3038	2900	30.14
6	A'	2990	2854	63.98
7	A'	1546	1475	2.99
8	A'	1528	1458	8.02
9	A'	1513	1444	1.70
10	A'	1505	1437	0.08
11	A'	1486	1418	3.51
12	A'	1430	1365	4.63
13	A'	1411	1347	4.86
14	A'	1331	1271	34.34
15	A'	1265	1207	44.05
16	A'	1134	1082	5.37
17	A'	1099	1049	66.94
18	A'	1086	1037	21.39
19	A'	1028	981	0.74
20	A'	921	879	14.29
21	A'	444	424	14.27
22	A'	399	381	0.08
23	A'	185	177	2.81
24	A"	3123	2981	80.52
25	A"	3102	2960	39.30
26	A"	3065	2925	5.46
27	A"	3019	2881	58.25
28	A"	1521	1452	9.80
29	A"	1346	1285	0.05
30	A"	1338	1277	0.79
31	A"	1264	1207	0.21
32	A"	1198	1144	2.59
33	A"	966	922	0.13
34	A"	822	784	1.56
35	A"	748	714	2.68
36	A"	308	294	141.47
37	A"	253	241	0.51
38	A"	117	112	0.70
39	A"	110	105	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.337	0.000
C2	0.000	0.335	0.000
C3	-1.161	-0.651	0.000
C4	-2.519	0.036	0.000
O5	2.345	0.673	0.000
H6	1.450	-0.981	0.887
H7	1.450	-0.981	-0.887
H8	-0.059	0.989	0.876
H9	-0.059	0.989	-0.876
H10	-1.085	-1.307	0.875
H11	-1.085	-1.307	-0.875
H12	-3.336	-0.689	0.000
H13	-2.643	0.672	0.881
H14	-2.643	0.672	-0.881
H15	3.207	0.254	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5118	2.5345	3.8915	1.4147	1.1001	1.1001	2.1269	2.1269	2.7666	2.7666	4.7034	4.2151	4.2151	1.9445
C2	1.5118		1.5230	2.5371	2.3689	2.1499	2.1499	1.0951	1.0951	2.1536	2.1536	3.4898	2.8058	2.8058	3.2078
C3	2.5345	1.5230		1.5222	3.7471	2.7773	2.7773	2.1613	2.1613	1.0963	1.0963	2.1755	2.1725	2.1725	4.4603
C4	3.8915	2.5371	1.5222		4.9056	4.1927	4.1927	2.7803	2.7803	2.1511	2.1511	1.0923	1.0932	1.0932	5.7303
O5	1.4147	2.3689	3.7471	4.9056		2.0790	2.0790	2.5780	2.5780	4.0553	4.0553	5.8418	5.0645	5.0645	0.9586
H6	1.1001	2.1499	2.7773	4.1927	2.0790		1.7731	2.4819	3.0443	2.5558	3.1040	4.8765	4.4139	4.7546	2.3229
H7	1.1001	2.1499	2.7773	4.1927	2.0790	1.7731		3.0443	2.4819	3.1040	2.5558	4.8765	4.7546	4.4139	2.3229
H8	2.1269	1.0951	2.1613	2.7803	2.5780	2.4819	3.0443		1.7529	2.5146	3.0644	3.7848	2.6030	3.1407	3.4603
H9	2.1269	1.0951	2.1613	2.7803	2.5780	3.0443	2.4819	1.7529		3.0644	2.5146	3.7848	3.1407	2.6030	3.4603
H10	2.7666	2.1536	1.0963	2.1511	4.0553	2.5558	3.1040	2.5146	3.0644		1.7498	2.4931	2.5182	3.0699	4.6494
H11	2.7666	2.1536	1.0963	2.1511	4.0553	3.1040	2.5558	3.0644	2.5146	1.7498		2.4931	3.0699	2.5182	4.6494
H12	4.7034	3.4898	2.1755	1.0923	5.8418	4.8765	4.8765	3.7848	3.7848	2.4931	2.4931		1.7633	1.7633	6.6104
H13	4.2151	2.8058	2.1725	1.0932	5.0645	4.4139	4.7546	2.6030	3.1407	2.5182	3.0699	1.7633		1.7619	5.9300
H14	4.2151	2.8058	2.1725	1.0932	5.0645	4.7546	4.4139	3.1407	2.6030	3.0699	2.5182	1.7633	1.7619		5.9300
H15	1.9445	3.2078	4.4603	5.7303	0.9586	2.3229	2.3229	3.4603	3.4603	4.6494	4.6494	6.6104	5.9300	5.9300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.264	C1	C2	H8	108.285
C1	C2	H9	108.285	C1	O5	H15	108.507
C2	C1	O5	108.046	C2	C1	H6	109.792
C2	C1	H7	109.792	C2	C3	C4	112.848
C2	C3	H10	109.540	C2	C3	H11	109.540
C3	C2	H8	110.210	C3	C2	H9	110.210
C3	C4	H12	111.572	C3	C4	H13	111.272
C3	C4	H14	111.272	C4	C3	H10	109.395
C4	C3	H11	109.395	O5	C1	H6	110.908
O5	C1	H7	110.908	H6	C1	H7	107.396
H8	C2	H9	106.322	H10	C3	H11	105.886
H12	C4	H13	107.569	H12	C4	H14	107.569
H13	C4	H14	107.378

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

using model chemistry: mPW1PW91/6-311G*

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	-0.171
2	C	-0.457
3	C	-0.446
4	C	-0.651
5	O	-0.582
6	H	0.188
7	H	0.188
8	H	0.225
9	H	0.225
10	H	0.213
11	H	0.213
12	H	0.222
13	H	0.220
14	H	0.220
15	H	0.392

	x	y	z	Total
	0.410	-1.598	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	8.735	0.033	0.000
y	0.033	7.029	0.000
z	0.000	0.000	6.515

<r²>	185.783
(<r²>)^1/2	13.630

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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