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	hartrees
Energy at 0K	-36.650735
Energy at 298.15K	-36.657962
HF Energy	-36.650735
Nuclear repulsion energy	83.148449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3000	51.23
2	A'	3012	2935	42.04
3	A'	3004	2927	0.28
4	A'	2984	2908	36.58
5	A'	2234	2177	9.90
6	A'	1532	1493	11.77
7	A'	1518	1480	2.54
8	A'	1500	1462	4.98
9	A'	1437	1400	4.83
10	A'	1383	1348	3.62
11	A'	1317	1283	0.40
12	A'	1117	1089	4.20
13	A'	1048	1021	0.17
14	A'	943	919	4.04
15	A'	871	849	3.13
16	A'	513	500	2.80
17	A'	342	334	0.05
18	A'	163	159	4.89
19	A"	3082	3003	92.83
20	A"	3058	2980	1.27
21	A"	3041	2963	0.63
22	A"	1524	1485	10.10
23	A"	1324	1290	0.09
24	A"	1264	1232	0.00
25	A"	1143	1113	0.01
26	A"	885	862	0.38
27	A"	754	734	4.24
28	A"	369	359	0.07
29	A"	235	229	0.02
30	A"	92	90	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.656	0.383	0.000
C2	-1.479	0.505	0.000
C3	0.000	0.639	0.000
C4	0.734	-0.739	0.000
C5	2.273	-0.562	0.000
H6	0.295	1.223	0.883
H7	0.295	1.223	-0.883
H8	0.419	-1.313	0.882
H9	0.419	-1.313	-0.882
H10	2.775	-1.538	0.000
H11	2.612	-0.011	0.889
H12	2.612	-0.011	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1836	2.6685	3.5707	5.0187	3.1930	3.1930	3.6210	3.6210	5.7605	5.3567	5.3567
C2	1.1836		1.4850	2.5384	3.9005	2.1077	2.1077	2.7725	2.7725	4.7188	4.2177	4.2177
C3	2.6685	1.4850		1.5612	2.5707	1.0991	1.0991	2.1829	2.1829	3.5270	2.8343	2.8343
C4	3.5707	2.5384	1.5612		1.5490	2.1958	2.1958	1.0985	1.0985	2.1918	2.2011	2.2011
C5	5.0187	3.9005	2.5707	1.5490		2.8070	2.8070	2.1857	2.1857	1.0975	1.0992	1.0992
H6	3.1930	2.1077	1.0991	2.1958	2.8070		1.7665	2.5393	3.0926	3.8150	2.6250	3.1671
H7	3.1930	2.1077	1.0991	2.1958	2.8070	1.7665		3.0926	2.5393	3.8150	3.1671	2.6250
H8	3.6210	2.7725	2.1829	1.0985	2.1857	2.5393	3.0926		1.7638	2.5251	2.5499	3.1043
H9	3.6210	2.7725	2.1829	1.0985	2.1857	3.0926	2.5393	1.7638		2.5251	3.1043	2.5499
H10	5.7605	4.7188	3.5270	2.1918	1.0975	3.8150	3.8150	2.5251	2.5251		1.7743	1.7743
H11	5.3567	4.2177	2.8343	2.2011	1.0992	2.6250	3.1671	2.5499	3.1043	1.7743		1.7774
H12	5.3567	4.2177	2.8343	2.2011	1.0992	3.1671	2.6250	3.1043	2.5499	1.7743	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.249	C2	C3	C4	112.856
C2	C3	H6	108.375	C2	C3	H7	108.375
C3	C4	C5	111.494	C3	C4	H8	109.081
C3	C4	H9	109.081	C4	C3	H6	110.045
C4	C3	H7	110.045	C4	C5	H10	110.668
C4	C5	H11	111.311	C4	C5	H12	111.311
C5	C4	H8	110.132	C5	C4	H9	110.132
H6	C3	H7	106.950	H8	C4	H9	106.798
H10	C5	H11	107.748	H10	C5	H12	107.748
H11	C5	H12	107.898

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/CEP-121G

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	0.242
2	C	-0.368
3	C	-0.300
4	C	-0.222
5	C	-0.474
6	H	0.179
7	H	0.179
8	H	0.154
9	H	0.154
10	H	0.162
11	H	0.147
12	H	0.147

	x	y	z	Total
	4.279	0.066	0.000	4.280
CHELPG
AIM
ESP

	x	y	z
x	9.608	-0.246	0.000
y	-0.246	6.210	0.000
z	0.000	0.000	5.863

<r²>	130.891
(<r²>)^1/2	11.441

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)