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	hartrees
Energy at 0K	-211.121099
Energy at 298.15K	-211.128416
HF Energy	-211.121099
Nuclear repulsion energy	154.118745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3012	22.39
2	A'	3092	2947	21.20
3	A'	3076	2932	1.48
4	A'	3072	2927	18.84
5	A'	2399	2287	11.73
6	A'	1534	1462	7.39
7	A'	1519	1448	1.71
8	A'	1494	1424	3.74
9	A'	1443	1376	3.58
10	A'	1407	1341	2.67
11	A'	1317	1255	1.16
12	A'	1132	1079	4.34
13	A'	1078	1027	0.11
14	A'	984	938	1.86
15	A'	898	856	2.35
16	A'	541	515	1.01
17	A'	351	335	0.08
18	A'	167	159	6.11
19	A"	3155	3007	42.61
20	A"	3134	2987	0.06
21	A"	3115	2969	0.27
22	A"	1528	1456	9.81
23	A"	1343	1280	0.01
24	A"	1274	1214	0.04
25	A"	1141	1088	0.46
26	A"	884	842	0.15
27	A"	752	717	5.16
28	A"	398	380	0.44
29	A"	253	241	0.01
30	A"	101	97	4.26

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.377	0.000
C2	-1.454	0.497	0.000
C3	0.000	0.630	0.000
C4	0.719	-0.726	0.000
C5	2.233	-0.556	0.000
H6	0.293	1.216	0.880
H7	0.293	1.216	-0.880
H8	0.402	-1.298	0.879
H9	0.402	-1.298	-0.879
H10	2.734	-1.529	0.000
H11	2.572	-0.006	0.886
H12	2.572	-0.006	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1594	2.6196	3.5047	4.9292	3.1447	3.1447	3.5544	3.5544	5.6714	5.2685	5.2685
C2	1.1594		1.4603	2.4938	3.8344	2.0840	2.0840	2.7277	2.7277	4.6527	4.1531	4.1531
C3	2.6196	1.4603		1.5343	2.5280	1.0974	1.0974	2.1565	2.1565	3.4836	2.7935	2.7935
C4	3.5047	2.4938	1.5343		1.5228	2.1739	2.1739	1.0960	1.0960	2.1691	2.1758	2.1758
C5	4.9292	3.8344	2.5280	1.5228		2.7709	2.7709	2.1624	2.1624	1.0946	1.0962	1.0962
H6	3.1447	2.0840	1.0974	2.1739	2.7709		1.7608	2.5164	3.0703	3.7775	2.5861	3.1316
H7	3.1447	2.0840	1.0974	2.1739	2.7709	1.7608		3.0703	2.5164	3.7775	3.1316	2.5861
H8	3.5544	2.7277	2.1565	1.0960	2.1624	2.5164	3.0703		1.7574	2.5031	2.5259	3.0810
H9	3.5544	2.7277	2.1565	1.0960	2.1624	3.0703	2.5164	1.7574		2.5031	3.0810	2.5259
H10	5.6714	4.6527	3.4836	2.1691	1.0946	3.7775	3.7775	2.5031	2.5031		1.7690	1.7690
H11	5.2685	4.1531	2.7935	2.1758	1.0962	2.5861	3.1316	2.5259	3.0810	1.7690		1.7711
H12	5.2685	4.1531	2.7935	2.1758	1.0962	3.1316	2.5861	3.0810	2.5259	1.7690	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.263	C2	C3	C4	112.752
C2	C3	H6	108.306	C2	C3	H7	108.306
C3	C4	C5	111.568	C3	C4	H8	109.010
C3	C4	H9	109.010	C4	C3	H6	110.285
C4	C3	H7	110.285	C4	C5	H10	110.875
C4	C5	H11	111.311	C4	C5	H12	111.311
C5	C4	H8	110.256	C5	C4	H9	110.256
H6	C3	H7	106.693	H8	C4	H9	106.601
H10	C5	H11	107.703	H10	C5	H12	107.703
H11	C5	H12	107.769

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBE1PBE/6-31G**

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	-0.476
2	C	0.356
3	C	-0.404
4	C	-0.329
5	C	-0.527
6	H	0.223
7	H	0.223
8	H	0.194
9	H	0.194
10	H	0.189
11	H	0.178
12	H	0.178

	x	y	z	Total
	4.087	0.064	0.000	4.088
CHELPG
AIM
ESP

	x	y	z
x	8.835	-0.238	0.000
y	-0.238	5.615	0.000
z	0.000	0.000	5.313

<r²>	158.854
(<r²>)^1/2	12.604

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)