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	hartrees
Energy at 0K	-211.342737
Energy at 298.15K	-211.349974
HF Energy	-211.342737
Nuclear repulsion energy	152.483693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3014	45.18
2	A'	3066	2947	34.21
3	A'	3055	2937	2.17
4	A'	3038	2920	29.40
5	A'	2276	2187	12.35
6	A'	1531	1472	16.39
7	A'	1521	1462	3.41
8	A'	1499	1441	6.46
9	A'	1443	1387	9.92
10	A'	1388	1334	3.15
11	A'	1324	1272	0.79
12	A'	1127	1083	7.84
13	A'	1066	1025	0.07
14	A'	964	927	3.94
15	A'	884	849	4.49
16	A'	527	507	2.86
17	A'	349	335	0.00
18	A'	168	162	4.64
19	A"	3138	3017	86.46
20	A"	3114	2994	0.44
21	A"	3098	2978	0.78
22	A"	1525	1466	13.44
23	A"	1326	1275	0.08
24	A"	1267	1218	0.08
25	A"	1144	1100	0.09
26	A"	890	855	0.83
27	A"	758	729	7.57
28	A"	386	372	0.19
29	A"	234	225	0.00
30	A"	93	89	4.35

Atom	x (Å)	y (Å)	z (Å)
N1	-2.644	0.390	0.000
C2	-1.468	0.504	0.000
C3	0.000	0.634	0.000
C4	0.729	-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	-1.536	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		1.1812	2.6552	3.5565	4.9955	3.1811	3.1811	3.6104	3.6104	5.7402	5.3312	5.3312
C2	1.1812		1.4740	2.5240	3.8776	2.0994	2.0994	2.7613	2.7613	4.6978	4.1933	4.1933
C3	2.6552	1.4740		1.5536	2.5566	1.0988	1.0988	2.1765	2.1765	3.5134	2.8196	2.8196
C4	3.5565	2.5240	1.5536		1.5415	2.1868	2.1868	1.0977	1.0977	2.1854	2.1934	2.1934
C5	4.9955	3.8776	2.5566	1.5415		2.7901	2.7901	2.1781	2.1781	1.0969	1.0985	1.0985
H6	3.1811	2.0994	1.0988	2.1868	2.7901		1.7662	2.5304	3.0850	3.7982	2.6052	3.1504
H7	3.1811	2.0994	1.0988	2.1868	2.7901	1.7662		3.0850	2.5304	3.7982	3.1504	2.6052
H8	3.6104	2.7613	2.1765	1.0977	2.1781	2.5304	3.0850		1.7634	2.5180	2.5410	3.0966
H9	3.6104	2.7613	2.1765	1.0977	2.1781	3.0850	2.5304	1.7634		2.5180	3.0966	2.5410
H10	5.7402	4.6978	3.5134	2.1854	1.0969	3.7982	3.7982	2.5180	2.5180		1.7733	1.7733
H11	5.3312	4.1933	2.8196	2.1934	1.0985	2.6052	3.1504	2.5410	3.0966	1.7733		1.7764
H12	5.3312	4.1933	2.8196	2.1934	1.0985	3.1504	2.6052	3.0966	2.5410	1.7733	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.503	C2	C3	C4	112.930
C2	C3	H6	108.492	C2	C3	H7	108.492
C3	C4	C5	111.387	C3	C4	H8	109.140
C3	C4	H9	109.140	C4	C3	H6	109.883
C4	C3	H7	109.883	C4	C5	H10	110.724
C4	C5	H11	111.264	C4	C5	H12	111.264
C5	C4	H8	110.094	C5	C4	H9	110.094
H6	C3	H7	106.970	H8	C4	H9	106.873
H10	C5	H11	107.756	H10	C5	H12	107.756
H11	C5	H12	107.920

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/SDD

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	-0.016
2	C	-0.166
3	C	-0.352
4	C	-0.300
5	C	-0.626
6	H	0.226
7	H	0.226
8	H	0.202
9	H	0.202
10	H	0.213
11	H	0.196
12	H	0.196

	x	y	z	Total
	4.290	0.056	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	8.991	-0.265	0.000
y	-0.265	5.558	0.000
z	0.000	0.000	5.208

<r²>	162.491
(<r²>)^1/2	12.747

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)