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	hartrees
Energy at 0K	-233.576699
Energy at 298.15K	-233.587853
HF Energy	-233.576699
Nuclear repulsion energy	184.897716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3631	14.31
2	A'	3131	2995	38.06
3	A'	3056	2923	54.08
4	A'	3051	2919	17.56
5	A'	3036	2904	25.16
6	A'	2981	2852	60.34
7	A'	1553	1486	3.06
8	A'	1534	1468	5.69
9	A'	1521	1455	1.03
10	A'	1515	1449	0.14
11	A'	1480	1416	8.06
12	A'	1437	1374	2.73
13	A'	1411	1350	4.24
14	A'	1329	1271	25.82
15	A'	1260	1205	44.38
16	A'	1133	1084	7.91
17	A'	1096	1048	57.67
18	A'	1079	1032	23.83
19	A'	1022	978	1.52
20	A'	918	879	14.23
21	A'	441	422	13.08
22	A'	396	379	0.10
23	A'	185	177	2.51
24	A"	3127	2992	60.45
25	A"	3103	2968	40.38
26	A"	3067	2934	6.15
27	A"	3009	2879	63.49
28	A"	1525	1459	7.38
29	A"	1339	1281	0.02
30	A"	1329	1272	1.20
31	A"	1260	1206	0.10
32	A"	1198	1146	2.34
33	A"	964	922	0.04
34	A"	821	786	1.56
35	A"	750	718	2.70
36	A"	292	280	127.57
37	A"	253	242	0.96
38	A"	117	112	2.45
39	A"	112	107	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-0.340	0.000
C2	0.000	0.339	0.000
C3	-1.166	-0.649	0.000
C4	-2.529	0.041	0.000
O5	2.356	0.669	0.000
H6	1.449	-0.989	0.888
H7	1.449	-0.989	-0.888
H8	-0.060	0.994	0.880
H9	-0.060	0.994	-0.880
H10	-1.090	-1.306	0.878
H11	-1.090	-1.306	-0.878
H12	-3.346	-0.688	0.000
H13	-2.650	0.678	0.884
H14	-2.650	0.678	-0.884
H15	3.218	0.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5188	2.5434	3.9057	1.4184	1.1037	1.1037	2.1364	2.1364	2.7748	2.7748	4.7177	4.2291	4.2291	1.9453
C2	1.5188		1.5282	2.5460	2.3788	2.1570	2.1570	1.0982	1.0982	2.1599	2.1599	3.5005	2.8140	2.8140	3.2198
C3	2.5434	1.5282		1.5271	3.7602	2.7824	2.7824	2.1670	2.1670	1.0995	1.0995	2.1806	2.1781	2.1781	4.4715
C4	3.9057	2.5460	1.5271		4.9245	4.2036	4.2036	2.7887	2.7887	2.1574	2.1574	1.0958	1.0967	1.0967	5.7497
O5	1.4184	2.3788	3.7602	4.9245		2.0881	2.0881	2.5912	2.5912	4.0674	4.0674	5.8614	5.0831	5.0831	0.9667
H6	1.1037	2.1570	2.7824	4.2036	2.0881		1.7755	2.4919	3.0551	2.5586	3.1089	4.8860	4.4249	4.7666	2.3256
H7	1.1037	2.1570	2.7824	4.2036	2.0881	1.7755		3.0551	2.4919	3.1089	2.5586	4.8860	4.7666	4.4249	2.3256
H8	2.1364	1.0982	2.1670	2.7887	2.5912	2.4919	3.0551		1.7594	2.5199	3.0725	3.7955	2.6093	3.1497	3.4783
H9	2.1364	1.0982	2.1670	2.7887	2.5912	3.0551	2.4919	1.7594		3.0725	2.5199	3.7955	3.1497	2.6093	3.4783
H10	2.7748	2.1599	1.0995	2.1574	4.0674	2.5586	3.1089	2.5199	3.0725		1.7566	2.4987	2.5236	3.0782	4.6576
H11	2.7748	2.1599	1.0995	2.1574	4.0674	3.1089	2.5586	3.0725	2.5199	1.7566		2.4987	3.0782	2.5236	4.6576
H12	4.7177	3.5005	2.1806	1.0958	5.8614	4.8860	4.8860	3.7955	3.7955	2.4987	2.4987		1.7705	1.7705	6.6284
H13	4.2291	2.8140	2.1781	1.0967	5.0831	4.4249	4.7666	2.6093	3.1497	2.5236	3.0782	1.7705		1.7688	5.9508
H14	4.2291	2.8140	2.1781	1.0967	5.0831	4.7666	4.4249	3.1497	2.6093	3.0782	2.5236	1.7705	1.7688		5.9508
H15	1.9453	3.2198	4.4715	5.7497	0.9667	2.3256	2.3256	3.4783	3.4783	4.6576	4.6576	6.6284	5.9508	5.9508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.171	C1	C2	H8	108.371
C1	C2	H9	108.371	C1	O5	H15	107.787
C2	C1	O5	108.120	C2	C1	H6	109.656
C2	C1	H7	109.656	C2	C3	C4	112.878
C2	C3	H10	109.484	C2	C3	H11	109.484
C3	C2	H8	110.115	C3	C2	H9	110.115
C3	C4	H12	111.416	C3	C4	H13	111.162
C3	C4	H14	111.162	C4	C3	H10	109.365
C4	C3	H11	109.365	O5	C1	H6	111.155
O5	C1	H7	111.155	H6	C1	H7	107.090
H8	C2	H9	106.453	H10	C3	H11	106.034
H12	C4	H13	107.707	H12	C4	H14	107.707
H13	C4	H14	107.501

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

using model chemistry: B3PW91/6-31G*

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	-0.072
2	C	-0.311
3	C	-0.314
4	C	-0.506
5	O	-0.630
6	H	0.137
7	H	0.137
8	H	0.170
9	H	0.170
10	H	0.158
11	H	0.158
12	H	0.166
13	H	0.167
14	H	0.167
15	H	0.403

	x	y	z	Total
	0.317	-1.505	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	8.285	0.075	0.000
y	0.075	6.597	0.000
z	0.000	0.000	6.240

<r²>	186.617
(<r²>)^1/2	13.661

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

using model chemistry: B3PW91/6-31G*

States and conformations

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