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	hartrees
Energy at 0K	-211.286073
Energy at 298.15K	-211.293225
HF Energy	-211.286073
Nuclear repulsion energy	152.427564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3021	29.64
2	A'	2982	2959	28.24
3	A'	2968	2946	19.49
4	A'	2961	2938	3.52
5	A'	2265	2248	7.35
6	A'	1487	1475	3.49
7	A'	1471	1460	1.07
8	A'	1444	1433	2.04
9	A'	1394	1383	0.50
10	A'	1347	1336	3.78
11	A'	1272	1262	4.28
12	A'	1081	1072	2.97
13	A'	1006	998	0.51
14	A'	927	920	0.83
15	A'	853	847	1.74
16	A'	510	507	1.05
17	A'	339	336	0.03
18	A'	162	160	5.47
19	A"	3038	3015	56.76
20	A"	3015	2992	1.13
21	A"	2992	2969	1.55
22	A"	1479	1468	5.98
23	A"	1295	1285	0.02
24	A"	1229	1220	0.02
25	A"	1100	1092	0.20
26	A"	857	850	0.17
27	A"	732	726	3.78
28	A"	377	374	0.34
29	A"	246	244	0.01
30	A"	97	97	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-2.636	0.408	0.000
C2	-1.468	0.518	0.000
C3	0.000	0.636	0.000
C4	0.724	-0.741	0.000
C5	2.258	-0.585	0.000
H6	0.302	1.224	0.885
H7	0.302	1.224	-0.885
H8	0.400	-1.315	0.884
H9	0.400	-1.315	-0.884
H10	2.750	-1.570	0.000
H11	2.606	-0.036	0.890
H12	2.606	-0.036	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1734	2.6458	3.5517	4.9935	3.1750	3.1750	3.6011	3.6011	5.7380	5.3359	5.3359
C2	1.1734		1.4724	2.5281	3.8852	2.1008	2.1008	2.7620	2.7620	4.7063	4.2067	4.2067
C3	2.6458	1.4724		1.5562	2.5667	1.1046	1.1046	2.1789	2.1789	3.5254	2.8349	2.8349
C4	3.5517	2.5281	1.5562		1.5412	2.1964	2.1964	1.1025	1.1025	2.1886	2.1981	2.1981
C5	4.9935	3.8852	2.5667	1.5412		2.8071	2.8071	2.1830	2.1830	1.1009	1.1026	1.1026
H6	3.1750	2.1008	1.1046	2.1964	2.8071		1.7698	2.5409	3.0959	3.8185	2.6262	3.1700
H7	3.1750	2.1008	1.1046	2.1964	2.8071	1.7698		3.0959	2.5409	3.8185	3.1700	2.6262
H8	3.6011	2.7620	2.1789	1.1025	2.1830	2.5409	3.0959		1.7675	2.5240	2.5503	3.1067
H9	3.6011	2.7620	2.1789	1.1025	2.1830	3.0959	2.5409	1.7675		2.5240	3.1067	2.5503
H10	5.7380	4.7063	3.5254	2.1886	1.1009	3.8185	3.8185	2.5240	2.5240		1.7791	1.7791
H11	5.3359	4.2067	2.8349	2.1981	1.1026	2.6262	3.1700	2.5503	3.1067	1.7791		1.7810
H12	5.3359	4.2067	2.8349	2.1981	1.1026	3.1700	2.6262	3.1067	2.5503	1.7791	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.239	C2	C3	C4	113.145
C2	C3	H6	108.375	C2	C3	H7	108.375
C3	C4	C5	111.920	C3	C4	H8	108.874
C3	C4	H9	108.874	C4	C3	H6	110.112
C4	C3	H7	110.112	C4	C5	H10	110.762
C4	C5	H11	111.407	C4	C5	H12	111.407
C5	C4	H8	110.223	C5	C4	H9	110.223
H6	C3	H7	106.481	H8	C4	H9	106.565
H10	C5	H11	107.683	H10	C5	H12	107.683
H11	C5	H12	107.724

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/6-31G**

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	-0.470
2	C	0.331
3	C	-0.210
4	C	-0.149
5	C	-0.286
6	H	0.135
7	H	0.135
8	H	0.107
9	H	0.107
10	H	0.102
11	H	0.099
12	H	0.099

	x	y	z	Total
	3.996	0.006	0.000	3.996
CHELPG
AIM
ESP

	x	y	z
x	9.353	-0.349	0.000
y	-0.349	5.846	0.000
z	0.000	0.000	5.484

<r²>	162.387
(<r²>)^1/2	12.743

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)