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	hartrees
Energy at 0K	-233.673163
Energy at 298.15K	-233.684333
HF Energy	-233.673163
Nuclear repulsion energy	185.478521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3739	28.60
2	A'	3126	2991	39.01
3	A'	3053	2920	56.84
4	A'	3048	2916	18.66
5	A'	3035	2903	24.09
6	A'	2985	2856	57.91
7	A'	1530	1464	3.02
8	A'	1511	1446	6.78
9	A'	1499	1434	1.15
10	A'	1492	1427	0.05
11	A'	1471	1407	4.26
12	A'	1416	1355	3.99
13	A'	1400	1339	3.73
14	A'	1320	1263	27.28
15	A'	1256	1202	38.96
16	A'	1130	1081	8.11
17	A'	1095	1048	59.57
18	A'	1083	1036	27.86
19	A'	1024	980	0.63
20	A'	917	877	13.54
21	A'	443	424	13.09
22	A'	397	380	0.10
23	A'	183	175	2.47
24	A"	3121	2986	65.41
25	A"	3099	2965	38.24
26	A"	3063	2930	4.58
27	A"	3016	2886	51.50
28	A"	1502	1437	8.58
29	A"	1331	1273	0.07
30	A"	1324	1267	0.68
31	A"	1254	1199	0.18
32	A"	1191	1140	2.36
33	A"	958	917	0.07
34	A"	821	785	1.21
35	A"	750	717	2.79
36	A"	283	270	120.50
37	A"	250	239	0.71
38	A"	115	110	1.04
39	A"	109	104	4.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.338	0.000
C2	0.000	0.337	0.000
C3	-1.162	-0.649	0.000
C4	-2.521	0.038	0.000
O5	2.348	0.670	0.000
H6	1.446	-0.982	0.887
H7	1.446	-0.982	-0.887
H8	-0.060	0.989	0.878
H9	-0.060	0.989	-0.878
H10	-1.085	-1.303	0.876
H11	-1.085	-1.303	-0.876
H12	-3.337	-0.689	0.000
H13	-2.642	0.673	0.882
H14	-2.642	0.673	-0.882
H15	3.205	0.243	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5132	2.5355	3.8940	1.4159	1.0999	1.0999	2.1285	2.1285	2.7656	2.7656	4.7042	4.2154	4.2154	1.9392
C2	1.5132		1.5235	2.5389	2.3719	2.1484	2.1484	1.0950	1.0950	2.1525	2.1525	3.4906	2.8053	2.8053	3.2060
C3	2.5355	1.5235		1.5231	3.7499	2.7745	2.7745	2.1602	2.1602	1.0960	1.0960	2.1751	2.1713	2.1713	4.4566
C4	3.8940	2.5389	1.5231		4.9105	4.1911	4.1911	2.7809	2.7809	2.1518	2.1518	1.0922	1.0932	1.0932	5.7296
O5	1.4159	2.3719	3.7499	4.9105		2.0813	2.0813	2.5826	2.5826	4.0557	4.0557	5.8451	5.0673	5.0673	0.9572
H6	1.0999	2.1484	2.7745	4.1911	2.0813		1.7740	2.4800	3.0436	2.5509	3.1006	4.8728	4.4099	4.7514	2.3196
H7	1.0999	2.1484	2.7745	4.1911	2.0813	1.7740		3.0436	2.4800	3.1006	2.5509	4.8728	4.7514	4.4099	2.3196
H8	2.1285	1.0950	2.1602	2.7809	2.5826	2.4800	3.0436		1.7550	2.5110	3.0625	3.7844	2.6013	3.1403	3.4616
H9	2.1285	1.0950	2.1602	2.7809	2.5826	3.0436	2.4800	1.7550		3.0625	2.5110	3.7844	3.1403	2.6013	3.4616
H10	2.7656	2.1525	1.0960	2.1518	4.0557	2.5509	3.1006	2.5110	3.0625		1.7513	2.4931	2.5162	3.0691	4.6429
H11	2.7656	2.1525	1.0960	2.1518	4.0557	3.1006	2.5509	3.0625	2.5110	1.7513		2.4931	3.0691	2.5162	4.6429
H12	4.7042	3.4906	2.1751	1.0922	5.8451	4.8728	4.8728	3.7844	3.7844	2.4931	2.4931		1.7648	1.7648	6.6072
H13	4.2154	2.8053	2.1713	1.0932	5.0673	4.4099	4.7514	2.6013	3.1403	2.5162	3.0691	1.7648		1.7634	5.9281
H14	4.2154	2.8053	2.1713	1.0932	5.0673	4.7514	4.4099	3.1403	2.6013	3.0691	2.5162	1.7648	1.7634		5.9281
H15	1.9392	3.2060	4.4566	5.7296	0.9572	2.3196	2.3196	3.4616	3.4616	4.6429	4.6429	6.6072	5.9281	5.9281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.223	C1	C2	H8	108.324
C1	C2	H9	108.324	C1	O5	H15	108.041
C2	C1	O5	108.101	C2	C1	H6	109.591
C2	C1	H7	109.591	C2	C3	C4	112.894
C2	C3	H10	109.430	C2	C3	H11	109.430
C3	C2	H8	110.098	C3	C2	H9	110.098
C3	C4	H12	111.483	C3	C4	H13	111.119
C3	C4	H14	111.119	C4	C3	H10	109.403
C4	C3	H11	109.403	O5	C1	H6	111.024
O5	C1	H7	111.024	H6	C1	H7	107.500
H8	C2	H9	106.530	H10	C3	H11	106.051
H12	C4	H13	107.713	H12	C4	H14	107.713
H13	C4	H14	107.509

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	-0.006
2	C	-0.273
3	C	-0.281
4	C	-0.326
5	O	-0.409
6	H	0.097
7	H	0.097
8	H	0.130
9	H	0.130
10	H	0.121
11	H	0.121
12	H	0.120
13	H	0.119
14	H	0.119
15	H	0.240

	x	y	z	Total
	0.329	-1.521	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	8.948	0.031	0.000
y	0.031	7.142	0.000
z	0.000	0.000	6.637

<r²>	185.889
(<r²>)^1/2	13.634

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)