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	hartrees
Energy at 0K	-211.342475
Energy at 298.15K	-211.349713
HF Energy	-211.342475
Nuclear repulsion energy	152.502695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3014	45.06
2	A'	3066	2947	33.91
3	A'	3055	2936	2.27
4	A'	3038	2920	29.31
5	A'	2277	2189	12.39
6	A'	1532	1472	16.29
7	A'	1521	1462	3.41
8	A'	1500	1441	6.50
9	A'	1443	1387	9.97
10	A'	1388	1334	3.15
11	A'	1323	1272	0.82
12	A'	1127	1083	7.87
13	A'	1066	1025	0.07
14	A'	965	927	3.95
15	A'	884	850	4.52
16	A'	528	507	2.90
17	A'	349	336	0.00
18	A'	168	162	4.65
19	A"	3139	3017	86.21
20	A"	3114	2994	0.46
21	A"	3098	2978	0.81
22	A"	1525	1466	13.42
23	A"	1326	1275	0.08
24	A"	1267	1218	0.08
25	A"	1144	1100	0.09
26	A"	890	855	0.84
27	A"	759	729	7.56
28	A"	388	372	0.19
29	A"	235	225	0.00
30	A"	93	89	4.36

Atom	x (Å)	y (Å)	z (Å)
N1	-2.643	0.390	0.000
C2	-1.468	0.504	0.000
C3	0.000	0.633	0.000
C4	0.728	-0.739	0.000
C5	2.260	-0.562	0.000
H6	0.299	1.215	0.883
H7	0.299	1.215	-0.883
H8	0.415	-1.313	0.882
H9	0.415	-1.313	-0.882
H10	2.763	-1.537	0.000
H11	2.597	-0.011	0.888
H12	2.597	-0.011	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1809	2.6546	3.5558	4.9947	3.1805	3.1805	3.6099	3.6099	5.7394	5.3302	5.3302
C2	1.1809		1.4737	2.5236	3.8771	2.0992	2.0992	2.7610	2.7610	4.6973	4.1926	4.1926
C3	2.6546	1.4737		1.5535	2.5563	1.0988	1.0988	2.1764	2.1764	3.5132	2.8193	2.8193
C4	3.5558	2.5236	1.5535		1.5414	2.1867	2.1867	1.0977	1.0977	2.1854	2.1933	2.1933
C5	4.9947	3.8771	2.5563	1.5414		2.7898	2.7898	2.1780	2.1780	1.0969	1.0984	1.0984
H6	3.1805	2.0992	1.0988	2.1867	2.7898		1.7662	2.5303	3.0849	3.7978	2.6047	3.1500
H7	3.1805	2.0992	1.0988	2.1867	2.7898	1.7662		3.0849	2.5303	3.7978	3.1500	2.6047
H8	3.6099	2.7610	2.1764	1.0977	2.1780	2.5303	3.0849		1.7634	2.5180	2.5409	3.0966
H9	3.6099	2.7610	2.1764	1.0977	2.1780	3.0849	2.5303	1.7634		2.5180	3.0966	2.5409
H10	5.7394	4.6973	3.5132	2.1854	1.0969	3.7978	3.7978	2.5180	2.5180		1.7733	1.7733
H11	5.3302	4.1926	2.8193	2.1933	1.0984	2.6047	3.1500	2.5409	3.0966	1.7733		1.7765
H12	5.3302	4.1926	2.8193	2.1933	1.0984	3.1500	2.6047	3.0966	2.5409	1.7733	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.512	C2	C3	C4	112.925
C2	C3	H6	108.496	C2	C3	H7	108.496
C3	C4	C5	111.376	C3	C4	H8	109.141
C3	C4	H9	109.141	C4	C3	H6	109.881
C4	C3	H7	109.881	C4	C5	H10	110.724
C4	C5	H11	111.261	C4	C5	H12	111.261
C5	C4	H8	110.096	C5	C4	H9	110.096
H6	C3	H7	106.973	H8	C4	H9	106.878
H10	C5	H11	107.757	H10	C5	H12	107.757
H11	C5	H12	107.925

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/LANL2DZ

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	-0.025
2	C	-0.160
3	C	-0.352
4	C	-0.303
5	C	-0.629
6	H	0.227
7	H	0.227
8	H	0.203
9	H	0.203
10	H	0.215
11	H	0.198
12	H	0.198

	x	y	z	Total
	4.293	0.055	0.000	4.293
CHELPG
AIM
ESP

	x	y	z
x	8.979	-0.265	0.000
y	-0.265	5.551	0.000
z	0.000	0.000	5.202

<r²>	162.444
(<r²>)^1/2	12.745

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)