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	hartrees
Energy at 0K	-232.250811
Energy at 298.15K	-232.262009
HF Energy	-232.250811
Nuclear repulsion energy	184.498529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3398	0.15
2	A'	3151	3015	30.45
3	A'	3093	2959	27.04
4	A'	3073	2940	21.81
5	A'	3064	2932	17.92
6	A'	3003	2873	46.76
7	A'	1590	1521	2.81
8	A'	1570	1502	9.34
9	A'	1555	1488	3.52
10	A'	1549	1482	0.10
11	A'	1476	1412	2.21
12	A'	1461	1398	7.71
13	A'	1405	1344	2.83
14	A'	1347	1289	18.69
15	A'	1266	1211	44.49
16	A'	1139	1090	1.25
17	A'	1075	1029	0.34
18	A'	1044	998	64.04
19	A'	1008	964	0.83
20	A'	921	881	23.39
21	A'	424	406	15.27
22	A'	401	384	0.23
23	A'	178	170	3.87
24	A"	3152	3016	71.56
25	A"	3140	3004	1.10
26	A"	3097	2963	3.83
27	A"	3034	2902	60.86
28	A"	1566	1498	10.36
29	A"	1364	1305	0.05
30	A"	1357	1298	2.31
31	A"	1273	1218	0.29
32	A"	1194	1142	1.45
33	A"	994	951	0.03
34	A"	849	813	1.58
35	A"	768	735	4.83
36	A"	299	286	143.67
37	A"	249	238	0.82
38	A"	119	114	7.78
39	A"	112	107	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.363	0.000
C2	0.000	0.334	0.000
C3	-1.163	-0.662	0.000
C4	-2.522	0.051	0.000
O5	2.346	0.692	0.000
H6	1.428	-1.007	0.888
H7	1.428	-1.007	-0.888
H8	-0.052	0.979	0.882
H9	-0.052	0.979	-0.882
H10	-1.088	-1.309	0.882
H11	-1.088	-1.309	-0.882
H12	-3.346	-0.666	0.000
H13	-2.619	0.686	0.885
H14	-2.619	0.686	-0.885
H15	3.242	0.273	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5210	2.5325	3.8953	1.4503	1.0996	1.0996	2.1329	2.1329	2.7611	2.7611	4.7074	4.2009	4.2009	1.9944
C2	1.5210		1.5318	2.5375	2.3731	2.1510	2.1510	1.0940	1.0940	2.1591	2.1591	3.4926	2.7865	2.7865	3.2421
C3	2.5325	1.5318		1.5342	3.7616	2.7607	2.7607	2.1698	2.1698	1.0961	1.0961	2.1828	2.1724	2.1724	4.5031
C4	3.8953	2.5375	1.5342		4.9097	4.1840	4.1840	2.7823	2.7823	2.1637	2.1637	1.0929	1.0937	1.0937	5.7675
O5	1.4503	2.3731	3.7616	4.9097		2.1261	2.1261	2.5708	2.5708	4.0713	4.0713	5.8520	5.0430	5.0430	0.9887
H6	1.0996	2.1510	2.7607	4.1840	2.1261		1.7766	2.4764	3.0443	2.5339	3.0910	4.8677	4.3863	4.7312	2.3914
H7	1.0996	2.1510	2.7607	4.1840	2.1261	1.7766		3.0443	2.4764	3.0910	2.5339	4.8677	4.7312	4.3863	2.3914
H8	2.1329	1.0940	2.1698	2.7823	2.5708	2.4764	3.0443		1.7649	2.5115	3.0694	3.7868	2.5838	3.1305	3.4816
H9	2.1329	1.0940	2.1698	2.7823	2.5708	3.0443	2.4764	1.7649		3.0694	2.5115	3.7868	3.1305	2.5838	3.4816
H10	2.7611	2.1591	1.0961	2.1637	4.0713	2.5339	3.0910	2.5115	3.0694		1.7641	2.5077	2.5142	3.0731	4.6933
H11	2.7611	2.1591	1.0961	2.1637	4.0713	3.0910	2.5339	3.0694	2.5115	1.7641		2.5077	3.0731	2.5142	4.6933
H12	4.7074	3.4926	2.1828	1.0929	5.8520	4.8677	4.8677	3.7868	3.7868	2.5077	2.5077		1.7724	1.7724	6.6543
H13	4.2009	2.7865	2.1724	1.0937	5.0430	4.3863	4.7312	2.5838	3.1305	2.5142	3.0731	1.7724		1.7703	5.9411
H14	4.2009	2.7865	2.1724	1.0937	5.0430	4.7312	4.3863	3.1305	2.5838	3.0731	2.5142	1.7724	1.7703		5.9411
H15	1.9944	3.2421	4.5031	5.7675	0.9887	2.3914	2.3914	3.4816	3.4816	4.6933	4.6933	6.6543	5.9411	5.9411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.109	C1	C2	H8	108.193
C1	C2	H9	108.193	C1	O5	H15	108.219
C2	C1	O5	105.983	C2	C1	H6	109.273
C2	C1	H7	109.273	C2	C3	C4	111.712
C2	C3	H10	109.366	C2	C3	H11	109.366
C3	C2	H8	110.334	C3	C2	H9	110.334
C3	C4	H12	111.270	C3	C4	H13	110.394
C3	C4	H14	110.394	C4	C3	H10	109.562
C4	C3	H11	109.562	O5	C1	H6	112.247
O5	C1	H7	112.247	H6	C1	H7	107.764
H8	C2	H9	107.530	H10	C3	H11	107.161
H12	C4	H13	108.312	H12	C4	H14	108.312
H13	C4	H14	108.060

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

using model chemistry: B1B95/3-21G

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	-0.160
2	C	-0.420
3	C	-0.441
4	C	-0.599
5	O	-0.572
6	H	0.184
7	H	0.184
8	H	0.223
9	H	0.223
10	H	0.207
11	H	0.207
12	H	0.205
13	H	0.207
14	H	0.207
15	H	0.346

	x	y	z	Total
	0.382	-1.620	0.000	1.664
CHELPG
AIM
ESP

	x	y	z
x	7.931	0.107	0.000
y	0.107	6.138	0.000
z	0.000	0.000	5.752

<r²>	186.059
(<r²>)^1/2	13.640

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

using model chemistry: B1B95/3-21G

States and conformations

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