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	hartrees
Energy at 0K	-211.193339
Energy at 298.15K	-211.200642
HF Energy	-211.193339
Nuclear repulsion energy	154.767467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3008	22.06
2	A'	3067	2947	20.55
3	A'	3052	2933	0.50
4	A'	3046	2927	17.82
5	A'	2382	2289	14.22
6	A'	1503	1444	9.25
7	A'	1488	1430	1.39
8	A'	1462	1405	4.08
9	A'	1414	1359	3.50
10	A'	1385	1331	2.47
11	A'	1300	1249	1.15
12	A'	1121	1077	2.98
13	A'	1069	1028	0.26
14	A'	976	938	1.51
15	A'	889	855	2.09
16	A'	541	520	0.77
17	A'	348	335	0.05
18	A'	165	159	6.21
19	A"	3123	3002	39.44
20	A"	3103	2982	0.13
21	A"	3084	2964	0.13
22	A"	1495	1436	8.90
23	A"	1326	1275	0.01
24	A"	1257	1208	0.02
25	A"	1125	1082	0.19
26	A"	872	838	0.18
27	A"	743	714	4.58
28	A"	393	378	0.36
29	A"	249	239	0.02
30	A"	99	95	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.593	0.387	0.000
C2	-1.448	0.502	0.000
C3	0.000	0.626	0.000
C4	0.714	-0.727	0.000
C5	2.223	-0.563	0.000
H6	0.292	1.210	0.878
H7	0.292	1.210	-0.878
H8	0.394	-1.297	0.875
H9	0.394	-1.297	-0.875
H10	2.721	-1.533	0.000
H11	2.563	-0.015	0.882
H12	2.563	-0.015	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1501	2.6036	3.4887	4.9080	3.1259	3.1259	3.5382	3.5382	5.6496	5.2459	5.2459
C2	1.1501		1.4536	2.4865	3.8222	2.0741	2.0741	2.7192	2.7192	4.6391	4.1395	4.1395
C3	2.6036	1.4536		1.5294	2.5207	1.0941	1.0941	2.1492	2.1492	3.4735	2.7854	2.7854
C4	3.4887	2.4865	1.5294		1.5178	2.1679	2.1679	1.0925	1.0925	2.1630	2.1689	2.1689
C5	4.9080	3.8222	2.5207	1.5178		2.7642	2.7642	2.1563	2.1563	1.0908	1.0928	1.0928
H6	3.1259	2.0741	1.0941	2.1679	2.7642		1.7552	2.5094	3.0609	3.7676	2.5803	3.1234
H7	3.1259	2.0741	1.0941	2.1679	2.7642	1.7552		3.0609	2.5094	3.7676	3.1234	2.5803
H8	3.5382	2.7192	2.1492	1.0925	2.1563	2.5094	3.0609		1.7503	2.4972	2.5195	3.0719
H9	3.5382	2.7192	2.1492	1.0925	2.1563	3.0609	2.5094	1.7503		2.4972	3.0719	2.5195
H10	5.6496	4.6391	3.4735	2.1630	1.0908	3.7676	3.7676	2.4972	2.4972		1.7629	1.7629
H11	5.2459	4.1395	2.7854	2.1689	1.0928	2.5803	3.1234	2.5195	3.0719	1.7629		1.7647
H12	5.2459	4.1395	2.7854	2.1689	1.0928	3.1234	2.5803	3.0719	2.5195	1.7629	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.176	C2	C3	C4	112.908
C2	C3	H6	108.174	C2	C3	H7	108.174
C3	C4	C5	111.624	C3	C4	H8	108.968
C3	C4	H9	108.968	C4	C3	H6	110.345
C4	C3	H7	110.345	C4	C5	H10	110.971
C4	C5	H11	111.322	C4	C5	H12	111.322
C5	C4	H8	110.333	C5	C4	H9	110.333
H6	C3	H7	106.665	H8	C4	H9	106.464
H10	C5	H11	107.675	H10	C5	H12	107.675
H11	C5	H12	107.697

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.072
2	C	-0.097
3	C	-0.150
4	C	-0.166
5	C	-0.308
6	H	0.127
7	H	0.127
8	H	0.112
9	H	0.112
10	H	0.114
11	H	0.099
12	H	0.099

	x	y	z	Total
	4.199	0.023	0.000	4.199
CHELPG
AIM
ESP

	x	y	z
x	9.859	-0.348	0.000
y	-0.348	6.584	0.000
z	0.000	0.000	6.104

<r²>	158.074
(<r²>)^1/2	12.573

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)