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	hartrees
Energy at 0K	-208.425388
Energy at 298.15K	-208.432397
HF Energy	-208.312872
Nuclear repulsion energy	150.840070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3532	1.02
2	A'	3395	3395	1.72
3	A'	3373	3373	0.07
4	A'	3357	3357	1.76
5	A'	2301	2301	17.59
6	A'	1719	1719	1.97
7	A'	1693	1693	0.74
8	A'	1660	1660	1.90
9	A'	1605	1605	0.08
10	A'	1542	1542	2.14
11	A'	1427	1427	7.24
12	A'	1224	1224	2.28
13	A'	1151	1151	0.04
14	A'	1015	1015	1.68
15	A'	944	944	1.51
16	A'	528	528	0.91
17	A'	357	357	0.11
18	A'	168	168	3.30
19	A"	3531	3531	2.32
20	A"	3504	3504	0.33
21	A"	3476	3476	0.29
22	A"	1712	1712	3.68
23	A"	1442	1442	0.05
24	A"	1381	1381	0.14
25	A"	1234	1234	0.26
26	A"	963	963	0.16
27	A"	806	806	5.40
28	A"	369	369	0.36
29	A"	237	237	0.02
30	A"	94	94	2.31

Atom	x (Å)	y (Å)	z (Å)
N1	-2.689	0.320	0.000
C2	-1.495	0.473	0.000
C3	0.000	0.651	0.000
C4	0.754	-0.722	0.000
C5	2.295	-0.520	0.000
H6	0.285	1.238	0.892
H7	0.285	1.238	-0.892
H8	0.451	-1.298	0.890
H9	0.451	-1.298	-0.890
H10	2.805	-1.494	0.000
H11	2.614	0.039	0.892
H12	2.614	0.039	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2041	2.7095	3.5973	5.0542	3.2379	3.2379	3.6436	3.6436	5.7860	5.3848	5.3848
C2	1.2041		1.5054	2.5466	3.9176	2.1328	2.1328	2.7785	2.7785	4.7287	4.2267	4.2267
C3	2.7095	1.5054		1.5659	2.5760	1.1057	1.1057	2.1898	2.1898	3.5310	2.8287	2.8287
C4	3.5973	2.5466	1.5659		1.5540	2.2041	2.2041	1.1028	1.1028	2.1918	2.1985	2.1985
C5	5.0542	3.9176	2.5760	1.5540		2.8155	2.8155	2.1899	2.1899	1.0997	1.0999	1.0999
H6	3.2379	2.1328	1.1057	2.2041	2.8155		1.7848	2.5421	3.1047	3.8227	2.6196	3.1697
H7	3.2379	2.1328	1.1057	2.2041	2.8155	1.7848		3.1047	2.5421	3.8227	3.1697	2.6196
H8	3.6436	2.7785	2.1898	1.1028	2.1899	2.5421	3.1047		1.7800	2.5238	2.5424	3.1047
H9	3.6436	2.7785	2.1898	1.1028	2.1899	3.1047	2.5421	1.7800		2.5238	3.1047	2.5424
H10	5.7860	4.7287	3.5310	2.1918	1.0997	3.8227	3.8227	2.5238	2.5238		1.7838	1.7838
H11	5.3848	4.2267	2.8287	2.1985	1.0999	2.6196	3.1697	2.5424	3.1047	1.7838		1.7842
H12	5.3848	4.2267	2.8287	2.1985	1.0999	3.1697	2.6196	3.1047	2.5424	1.7838	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.452	C2	C3	C4	112.011
C2	C3	H6	108.561	C2	C3	H7	108.561
C3	C4	C5	111.310	C3	C4	H8	109.050
C3	C4	H9	109.050	C4	C3	H6	109.982
C4	C3	H7	109.982	C4	C5	H10	110.187
C4	C5	H11	110.707	C4	C5	H12	110.707
C5	C4	H8	109.864	C5	C4	H9	109.864
H6	C3	H7	107.626	H8	C4	H9	107.621
H10	C5	H11	108.381	H10	C5	H12	108.381
H11	C5	H12	108.401

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/STO-3G

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	N	-0.182
2	C	0.055
3	C	-0.119
4	C	-0.107
5	C	-0.199
6	H	0.095
7	H	0.095
8	H	0.075
9	H	0.075
10	H	0.074
11	H	0.069
12	H	0.069

	x	y	z	Total
	3.120	0.164	0.000	3.124
CHELPG
AIM
ESP

	x	y	z
x	4.997	-0.032	0.000
y	-0.032	2.823	0.000
z	0.000	0.000	2.712

<r²>	163.730
(<r²>)^1/2	12.796

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)