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	hartrees
Energy at 0K	-211.465230
Energy at 298.15K	-211.472509
HF Energy	-211.465230
Nuclear repulsion energy	154.296778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2995	26.35
2	A'	3044	2945	23.39
3	A'	3031	2932	0.64
4	A'	3025	2927	18.86
5	A'	2351	2275	14.89
6	A'	1510	1461	8.06
7	A'	1495	1446	1.26
8	A'	1472	1424	3.14
9	A'	1419	1373	1.91
10	A'	1387	1342	2.64
11	A'	1311	1268	2.16
12	A'	1113	1077	2.66
13	A'	1041	1007	0.50
14	A'	954	923	1.37
15	A'	879	850	1.63
16	A'	534	517	0.84
17	A'	348	336	0.07
18	A'	167	162	6.74
19	A"	3093	2992	45.52
20	A"	3072	2972	0.50
21	A"	3056	2957	0.19
22	A"	1501	1452	7.67
23	A"	1331	1288	0.03
24	A"	1264	1223	0.03
25	A"	1134	1097	0.07
26	A"	878	849	0.14
27	A"	745	721	3.55
28	A"	388	376	0.66
29	A"	241	233	0.02
30	A"	98	95	4.77

Atom	x (Å)	y (Å)	z (Å)
N1	-2.599	0.398	0.000
C2	-1.455	0.511	0.000
C3	0.000	0.631	0.000
C4	0.714	-0.731	0.000
C5	2.232	-0.577	0.000
H6	0.294	1.213	0.877
H7	0.294	1.213	-0.877
H8	0.393	-1.299	0.875
H9	0.393	-1.299	-0.875
H10	2.721	-1.551	0.000
H11	2.576	-0.033	0.882
H12	2.576	-0.033	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1501	2.6098	3.5004	4.9290	3.1310	3.1310	3.5497	3.5497	5.6658	5.2677	5.2677
C2	1.1501		1.4597	2.4991	3.8440	2.0784	2.0784	2.7303	2.7303	4.6566	4.1619	4.1619
C3	2.6098	1.4597		1.5384	2.5383	1.0925	1.0925	2.1555	2.1555	3.4879	2.8028	2.8028
C4	3.5004	2.4991	1.5384		1.5262	2.1737	2.1737	1.0910	1.0910	2.1677	2.1756	2.1756
C5	4.9290	3.8440	2.5383	1.5262		2.7802	2.7802	2.1608	2.1608	1.0899	1.0916	1.0916
H6	3.1310	2.0784	1.0925	2.1737	2.7802		1.7541	2.5137	3.0639	3.7812	2.6002	3.1392
H7	3.1310	2.0784	1.0925	2.1737	2.7802	1.7541		3.0639	2.5137	3.7812	3.1392	2.6002
H8	3.5497	2.7303	2.1555	1.0910	2.1608	2.5137	3.0639		1.7494	2.4991	2.5235	3.0747
H9	3.5497	2.7303	2.1555	1.0910	2.1608	3.0639	2.5137	1.7494		2.4991	3.0747	2.5235
H10	5.6658	4.6566	3.4879	2.1677	1.0899	3.7812	3.7812	2.4991	2.4991		1.7616	1.7616
H11	5.2677	4.1619	2.8028	2.1756	1.0916	2.6002	3.1392	2.5235	3.0747	1.7616		1.7638
H12	5.2677	4.1619	2.8028	2.1756	1.0916	3.1392	2.6002	3.0747	2.5235	1.7616	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.131	C2	C3	C4	112.903
C2	C3	H6	108.186	C2	C3	H7	108.186
C3	C4	C5	111.841	C3	C4	H8	108.937
C3	C4	H9	108.937	C4	C3	H6	110.273
C4	C3	H7	110.273	C4	C5	H10	110.807
C4	C5	H11	111.331	C4	C5	H12	111.331
C5	C4	H8	110.190	C5	C4	H9	110.190
H6	C3	H7	106.801	H8	C4	H9	106.593
H10	C5	H11	107.709	H10	C5	H12	107.709
H11	C5	H12	107.785

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.553
2	C	0.113
3	C	0.006
4	C	-0.112
5	C	-0.734
6	H	0.199
7	H	0.199
8	H	0.156
9	H	0.156
10	H	0.176
11	H	0.198
12	H	0.198

	x	y	z	Total
	4.293	0.008	0.000	4.293
CHELPG
AIM
ESP

	x	y	z
x	10.529	-0.391	0.000
y	-0.391	7.180	0.000
z	0.000	0.000	6.658

<r²>	159.563
(<r²>)^1/2	12.632

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)