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	hartrees
Energy at 0K	-211.315862
Energy at 298.15K	-211.323147
HF Energy	-211.315862
Nuclear repulsion energy	154.138123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3012	21.53
2	A'	3064	2945	21.63
3	A'	3048	2930	1.42
4	A'	3044	2926	18.24
5	A'	2369	2277	12.08
6	A'	1502	1444	5.95
7	A'	1487	1429	1.32
8	A'	1460	1404	3.02
9	A'	1411	1356	1.88
10	A'	1379	1325	2.81
11	A'	1295	1245	2.42
12	A'	1113	1070	3.16
13	A'	1060	1020	0.25
14	A'	970	933	1.28
15	A'	884	850	1.81
16	A'	539	519	0.92
17	A'	348	334	0.11
18	A'	166	160	6.18
19	A"	3126	3006	40.06
20	A"	3105	2985	0.15
21	A"	3085	2966	0.24
22	A"	1495	1437	7.54
23	A"	1322	1271	0.01
24	A"	1253	1205	0.02
25	A"	1122	1079	0.34
26	A"	870	836	0.12
27	A"	741	713	4.61
28	A"	402	386	0.64
29	A"	249	239	0.01
30	A"	99	95	4.32

Atom	x (Å)	y (Å)	z (Å)
N1	-2.603	0.395	0.000
C2	-1.453	0.507	0.000
C3	0.000	0.630	0.000
C4	0.716	-0.730	0.000
C5	2.232	-0.572	0.000
H6	0.296	1.215	0.879
H7	0.296	1.215	-0.879
H8	0.393	-1.301	0.877
H9	0.393	-1.301	-0.877
H10	2.725	-1.548	0.000
H11	2.576	-0.025	0.885
H12	2.576	-0.025	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1562	2.6140	3.5044	4.9309	3.1391	3.1391	3.5533	3.5533	5.6715	5.2712	5.2712
C2	1.1562		1.4579	2.4961	3.8390	2.0817	2.0817	2.7285	2.7285	4.6555	4.1588	4.1588
C3	2.6140	1.4579		1.5367	2.5347	1.0968	1.0968	2.1571	2.1571	3.4882	2.8013	2.8013
C4	3.5044	2.4961	1.5367		1.5245	2.1756	2.1756	1.0953	1.0953	2.1695	2.1775	2.1775
C5	4.9309	3.8390	2.5347	1.5245		2.7771	2.7771	2.1639	2.1639	1.0936	1.0955	1.0955
H6	3.1391	2.0817	1.0968	2.1756	2.7771		1.7577	2.5185	3.0703	3.7824	2.5953	3.1377
H7	3.1391	2.0817	1.0968	2.1756	2.7771	1.7577		3.0703	2.5185	3.7824	3.1377	2.5953
H8	3.5533	2.7285	2.1571	1.0953	2.1639	2.5185	3.0703		1.7545	2.5036	2.5288	3.0819
H9	3.5533	2.7285	2.1571	1.0953	2.1639	3.0703	2.5185	1.7545		2.5036	3.0819	2.5288
H10	5.6715	4.6555	3.4882	2.1695	1.0936	3.7824	3.7824	2.5036	2.5036		1.7675	1.7675
H11	5.2712	4.1588	2.8013	2.1775	1.0955	2.5953	3.1377	2.5288	3.0819	1.7675		1.7691
H12	5.2712	4.1588	2.8013	2.1775	1.0955	3.1377	2.5953	3.0819	2.5288	1.7675	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.303	C2	C3	C4	112.900
C2	C3	H6	108.318	C2	C3	H7	108.318
C3	C4	C5	111.784	C3	C4	H8	108.932
C3	C4	H9	108.932	C4	C3	H6	110.286
C4	C3	H7	110.286	C4	C5	H10	110.845
C4	C5	H11	111.375	C4	C5	H12	111.375
C5	C4	H8	110.298	C5	C4	H9	110.298
H6	C3	H7	106.499	H8	C4	H9	106.437
H10	C5	H11	107.688	H10	C5	H12	107.688
H11	C5	H12	107.694

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.333
2	C	0.290
3	C	-0.377
4	C	-0.228
5	C	-0.453
6	H	0.178
7	H	0.178
8	H	0.151
9	H	0.151
10	H	0.152
11	H	0.146
12	H	0.146

	x	y	z	Total
	4.101	0.025	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	9.183	-0.325	0.000
y	-0.325	5.983	0.000
z	0.000	0.000	5.613

<r²>	158.855
(<r²>)^1/2	12.604

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)