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	hartrees
Energy at 0K	-211.167196
Energy at 298.15K	-211.174455
HF Energy	-210.925876
Nuclear repulsion energy	153.649611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3008	27.64
2	A'	3093	2946	26.40
3	A'	3082	2936	0.54
4	A'	3072	2926	23.96
5	A'	2291	2182	5.34
6	A'	1534	1461	7.54
7	A'	1521	1449	1.66
8	A'	1498	1427	3.37
9	A'	1444	1376	2.73
10	A'	1409	1342	2.22
11	A'	1322	1259	2.34
12	A'	1130	1076	2.59
13	A'	1064	1014	0.30
14	A'	964	918	1.90
15	A'	890	847	1.82
16	A'	522	497	1.07
17	A'	349	332	0.03
18	A'	164	156	6.39
19	A"	3155	3004	51.12
20	A"	3137	2987	0.04
21	A"	3121	2972	0.05
22	A"	1527	1455	9.33
23	A"	1343	1279	0.07
24	A"	1276	1216	0.05
25	A"	1144	1089	0.03
26	A"	887	845	0.18
27	A"	755	719	2.62
28	A"	372	354	0.24
29	A"	248	237	0.01
30	A"	98	93	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.622	0.367	0.000
C2	-1.460	0.494	0.000
C3	0.000	0.633	0.000
C4	0.726	-0.724	0.000
C5	2.244	-0.550	0.000
H6	0.287	1.217	0.880
H7	0.287	1.217	-0.880
H8	0.412	-1.295	0.878
H9	0.412	-1.295	-0.878
H10	2.745	-1.520	0.000
H11	2.579	-0.001	0.884
H12	2.579	-0.001	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1688	2.6357	3.5214	4.9520	3.1557	3.1557	3.5690	3.5690	5.6893	5.2887	5.2887
C2	1.1688		1.4670	2.5024	3.8487	2.0854	2.0854	2.7339	2.7339	4.6626	4.1645	4.1645
C3	2.6357	1.4670		1.5388	2.5367	1.0940	1.0940	2.1578	2.1578	3.4885	2.7990	2.7990
C4	3.5214	2.5024	1.5388		1.5282	2.1755	2.1755	1.0931	1.0931	2.1704	2.1768	2.1768
C5	4.9520	3.8487	2.5367	1.5282		2.7796	2.7796	2.1640	2.1640	1.0917	1.0932	1.0932
H6	3.1557	2.0854	1.0940	2.1755	2.7796		1.7592	2.5147	3.0679	3.7823	2.5956	3.1381
H7	3.1557	2.0854	1.0940	2.1755	2.7796	1.7592		3.0679	2.5147	3.7823	3.1381	2.5956
H8	3.5690	2.7339	2.1578	1.0931	2.1640	2.5147	3.0679		1.7553	2.5030	2.5241	3.0781
H9	3.5690	2.7339	2.1578	1.0931	2.1640	3.0679	2.5147	1.7553		2.5030	3.0781	2.5241
H10	5.6893	4.6626	3.4885	2.1704	1.0917	3.7823	3.7823	2.5030	2.5030		1.7654	1.7654
H11	5.2887	4.1645	2.7990	2.1768	1.0932	2.5956	3.1381	2.5241	3.0781	1.7654		1.7682
H12	5.2887	4.1645	2.7990	2.1768	1.0932	3.1381	2.5956	3.0781	2.5241	1.7654	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.223	C2	C3	C4	112.699
C2	C3	H6	108.155	C2	C3	H7	108.155
C3	C4	C5	111.605	C3	C4	H8	108.966
C3	C4	H9	108.966	C4	C3	H6	110.300
C4	C3	H7	110.300	C4	C5	H10	110.769
C4	C5	H11	111.195	C4	C5	H12	111.195
C5	C4	H8	110.179	C5	C4	H9	110.179
H6	C3	H7	107.033	H8	C4	H9	106.815
H10	C5	H11	107.797	H10	C5	H12	107.797
H11	C5	H12	107.938

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/6-31+G**

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	-0.460
2	C	0.044
3	C	-0.035
4	C	-0.188
5	C	-0.484
6	H	0.181
7	H	0.181
8	H	0.158
9	H	0.158
10	H	0.154
11	H	0.145
12	H	0.145

	x	y	z	Total
	4.247	0.077	0.000	4.248
CHELPG
AIM
ESP

	x	y	z
x	9.799	-0.214	0.000
y	-0.214	6.386	0.000
z	0.000	0.000	5.965

<r²>	160.689
(<r²>)^1/2	12.676

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)