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	hartrees
Energy at 0K	-211.358317
Energy at 298.15K	-211.365483
HF Energy	-211.358317
Nuclear repulsion energy	152.969252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3018	30.17
2	A'	2975	2967	27.40
3	A'	2959	2951	19.78
4	A'	2956	2948	2.02
5	A'	2260	2254	10.29
6	A'	1477	1474	7.82
7	A'	1464	1460	1.60
8	A'	1439	1435	3.40
9	A'	1388	1385	1.85
10	A'	1344	1340	3.43
11	A'	1277	1273	1.62
12	A'	1080	1077	2.64
13	A'	999	996	0.85
14	A'	924	921	1.01
15	A'	852	850	1.87
16	A'	514	513	1.16
17	A'	340	339	0.02
18	A'	163	162	5.69
19	A"	3023	3015	54.39
20	A"	3000	2992	0.01
21	A"	2980	2973	0.85
22	A"	1471	1467	8.21
23	A"	1297	1294	0.04
24	A"	1232	1228	0.03
25	A"	1104	1101	0.07
26	A"	860	858	0.21
27	A"	732	730	3.04
28	A"	372	371	0.13
29	A"	242	242	0.02
30	A"	94	94	4.30

Atom	x (Å)	y (Å)	z (Å)
N1	-2.622	0.422	0.000
C2	-1.463	0.525	0.000
C3	0.000	0.634	0.000
C4	0.718	-0.744	0.000
C5	2.249	-0.595	0.000
H6	0.303	1.218	0.883
H7	0.303	1.218	-0.883
H8	0.393	-1.314	0.881
H9	0.393	-1.314	-0.881
H10	2.735	-1.579	0.000
H11	2.600	-0.050	0.888
H12	2.600	-0.050	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1637	2.6303	3.5374	4.9762	3.1565	3.1565	3.5891	3.5891	5.7185	5.3176	5.3176
C2	1.1637		1.4667	2.5226	3.8771	2.0918	2.0918	2.7571	2.7571	4.6954	4.1979	4.1979
C3	2.6303	1.4667		1.5535	2.5630	1.1009	1.1009	2.1739	2.1739	3.5182	2.8312	2.8312
C4	3.5374	2.5226	1.5535		1.5387	2.1911	2.1911	1.0989	1.0989	2.1833	2.1936	2.1936
C5	4.9762	3.8771	2.5630	1.5387		2.8028	2.8028	2.1771	2.1771	1.0978	1.0994	1.0994
H6	3.1565	2.0918	1.1009	2.1911	2.8028		1.7655	2.5339	3.0875	3.8107	2.6241	3.1659
H7	3.1565	2.0918	1.1009	2.1911	2.8028	1.7655		3.0875	2.5339	3.8107	3.1659	2.6241
H8	3.5891	2.7571	2.1739	1.0989	2.1771	2.5339	3.0875		1.7625	2.5162	2.5431	3.0982
H9	3.5891	2.7571	2.1739	1.0989	2.1771	3.0875	2.5339	1.7625		2.5162	3.0982	2.5431
H10	5.7185	4.6954	3.5182	2.1833	1.0978	3.8107	3.8107	2.5162	2.5162		1.7736	1.7736
H11	5.3176	4.1979	2.8312	2.1936	1.0994	2.6241	3.1659	2.5431	3.0982	1.7736		1.7768
H12	5.3176	4.1979	2.8312	2.1936	1.0994	3.1659	2.6241	3.0982	2.5431	1.7736	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.217	C2	C3	C4	113.259
C2	C3	H6	108.268	C2	C3	H7	108.268
C3	C4	C5	111.966	C3	C4	H8	108.889
C3	C4	H9	108.889	C4	C3	H6	110.099
C4	C3	H7	110.099	C4	C5	H10	110.699
C4	C5	H11	111.424	C4	C5	H12	111.424
C5	C4	H8	110.151	C5	C4	H9	110.151
H6	C3	H7	106.605	H8	C4	H9	106.638
H10	C5	H11	107.653	H10	C5	H12	107.653
H11	C5	H12	107.813

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/TZVP

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	-0.091
2	C	0.014
3	C	-0.298
4	C	-0.218
5	C	-0.337
6	H	0.152
7	H	0.152
8	H	0.131
9	H	0.131
10	H	0.135
11	H	0.114
12	H	0.114

	x	y	z	Total
	4.192	-0.032	0.000	4.192
CHELPG
AIM
ESP

	x	y	z
x	10.402	-0.392	0.000
y	-0.392	6.729	0.000
z	0.000	0.000	6.289

<r²>	162.250
(<r²>)^1/2	12.738

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)