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	hartrees
Energy at 0K	-211.340939
Energy at 298.15K	-211.348110
HF Energy	-211.340939
Nuclear repulsion energy	152.794922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3009	32.93
2	A'	2969	2957	29.46
3	A'	2953	2942	20.97
4	A'	2950	2938	2.58
5	A'	2258	2249	8.12
6	A'	1476	1470	6.99
7	A'	1462	1456	1.45
8	A'	1437	1431	3.10
9	A'	1384	1378	1.87
10	A'	1339	1334	3.12
11	A'	1271	1266	1.73
12	A'	1077	1073	3.10
13	A'	1000	996	0.65
14	A'	925	921	1.10
15	A'	852	848	1.78
16	A'	516	514	1.02
17	A'	340	338	0.02
18	A'	163	163	5.42
19	A"	3018	3006	61.39
20	A"	2994	2983	0.04
21	A"	2974	2962	1.24
22	A"	1469	1463	8.19
23	A"	1294	1289	0.01
24	A"	1228	1223	0.05
25	A"	1100	1096	0.14
26	A"	857	853	0.21
27	A"	731	728	3.51
28	A"	378	377	0.16
29	A"	242	241	0.02
30	A"	96	95	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.422	0.000
C2	-1.464	0.526	0.000
C3	0.000	0.636	0.000
C4	0.718	-0.745	0.000
C5	2.252	-0.597	0.000
H6	0.304	1.220	0.883
H7	0.304	1.220	-0.883
H8	0.391	-1.315	0.882
H9	0.391	-1.315	-0.882
H10	2.737	-1.583	0.000
H11	2.603	-0.052	0.889
H12	2.603	-0.052	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1648	2.6326	3.5397	4.9812	3.1609	3.1609	3.5903	3.5903	5.7242	5.3231	5.3231
C2	1.1648		1.4679	2.5249	3.8818	2.0947	2.0947	2.7590	2.7590	4.7011	4.2028	4.2028
C3	2.6326	1.4679		1.5557	2.5671	1.1022	1.1022	2.1765	2.1765	3.5235	2.8352	2.8352
C4	3.5397	2.5249	1.5557		1.5411	2.1936	2.1936	1.1002	1.1002	2.1868	2.1965	2.1965
C5	4.9812	3.8818	2.5671	1.5411		2.8064	2.8064	2.1806	2.1806	1.0990	1.1006	1.1006
H6	3.1609	2.0947	1.1022	2.1936	2.8064		1.7670	2.5369	3.0909	3.8155	2.6271	3.1693
H7	3.1609	2.0947	1.1022	2.1936	2.8064	1.7670		3.0909	2.5369	3.8155	3.1693	2.6271
H8	3.5903	2.7590	2.1765	1.1002	2.1806	2.5369	3.0909		1.7643	2.5208	2.5470	3.1024
H9	3.5903	2.7590	2.1765	1.1002	2.1806	3.0909	2.5369	1.7643		2.5208	3.1024	2.5470
H10	5.7242	4.7011	3.5235	2.1868	1.0990	3.8155	3.8155	2.5208	2.5208		1.7757	1.7757
H11	5.3231	4.2028	2.8352	2.1965	1.1006	2.6271	3.1693	2.5470	3.1024	1.7757		1.7785
H12	5.3231	4.2028	2.8352	2.1965	1.1006	3.1693	2.6271	3.1024	2.5470	1.7757	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.135	C2	C3	C4	113.215
C2	C3	H6	108.341	C2	C3	H7	108.341
C3	C4	C5	111.983	C3	C4	H8	108.861
C3	C4	H9	108.861	C4	C3	H6	110.072
C4	C3	H7	110.072	C4	C5	H10	110.737
C4	C5	H11	111.405	C4	C5	H12	111.405
C5	C4	H8	110.181	C5	C4	H9	110.181
H6	C3	H7	106.560	H8	C4	H9	106.613
H10	C5	H11	107.664	H10	C5	H12	107.664
H11	C5	H12	107.791

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/6-311G**

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	-0.192
2	C	0.002
3	C	-0.171
4	C	-0.221
5	C	-0.286
6	H	0.146
7	H	0.146
8	H	0.126
9	H	0.126
10	H	0.115
11	H	0.105
12	H	0.105

	x	y	z	Total
	4.029	-0.021	0.000	4.029
CHELPG
AIM
ESP

	x	y	z
x	9.869	-0.396	0.000
y	-0.396	6.396	0.000
z	0.000	0.000	5.898

<r²>	162.271
(<r²>)^1/2	12.739

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)