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	hartrees
Energy at 0K	-211.214420
Energy at 298.15K	-211.221719
HF Energy	-210.964127
Nuclear repulsion energy	153.938899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	28.51
2	A'	3071	3071	26.46
3	A'	3061	3061	0.18
4	A'	3050	3050	20.52
5	A'	2294	2294	2.93
6	A'	1525	1525	7.55
7	A'	1511	1511	1.36
8	A'	1489	1489	3.27
9	A'	1433	1433	2.78
10	A'	1401	1401	2.32
11	A'	1315	1315	1.55
12	A'	1126	1126	2.51
13	A'	1061	1061	0.21
14	A'	964	964	1.80
15	A'	889	889	1.74
16	A'	532	532	0.86
17	A'	349	349	0.06
18	A'	166	166	5.83
19	A"	3128	3128	53.30
20	A"	3109	3109	0.13
21	A"	3093	3093	0.13
22	A"	1518	1518	8.70
23	A"	1342	1342	0.03
24	A"	1274	1274	0.03
25	A"	1141	1141	0.09
26	A"	885	885	0.18
27	A"	753	753	3.07
28	A"	386	386	0.29
29	A"	248	248	0.02
30	A"	99	99	4.04

Atom	x (Å)	y (Å)	z (Å)
N1	-2.611	0.377	0.000
C2	-1.457	0.500	0.000
C3	0.000	0.633	0.000
C4	0.720	-0.727	0.000
C5	2.239	-0.560	0.000
H6	0.291	1.215	0.879
H7	0.291	1.215	-0.879
H8	0.402	-1.296	0.877
H9	0.402	-1.296	-0.877
H10	2.736	-1.532	0.000
H11	2.575	-0.012	0.884
H12	2.575	-0.012	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1604	2.6238	3.5089	4.9397	3.1461	3.1461	3.5564	3.5564	5.6778	5.2756	5.2756
C2	1.1604		1.4634	2.4989	3.8452	2.0835	2.0835	2.7299	2.7299	4.6599	4.1600	4.1600
C3	2.6238	1.4634		1.5386	2.5370	1.0939	1.0939	2.1571	2.1571	3.4892	2.7982	2.7982
C4	3.5089	2.4989	1.5386		1.5282	2.1745	2.1745	1.0930	1.0930	2.1713	2.1761	2.1761
C5	4.9397	3.8452	2.5370	1.5282		2.7785	2.7785	2.1644	2.1644	1.0917	1.0933	1.0933
H6	3.1461	2.0835	1.0939	2.1745	2.7785		1.7588	2.5135	3.0666	3.7815	2.5932	3.1359
H7	3.1461	2.0835	1.0939	2.1745	2.7785	1.7588		3.0666	2.5135	3.7815	3.1359	2.5932
H8	3.5564	2.7299	2.1571	1.0930	2.1644	2.5135	3.0666		1.7548	2.5046	2.5240	3.0779
H9	3.5564	2.7299	2.1571	1.0930	2.1644	3.0666	2.5135	1.7548		2.5046	3.0779	2.5240
H10	5.6778	4.6599	3.4892	2.1713	1.0917	3.7815	3.7815	2.5046	2.5046		1.7657	1.7657
H11	5.2756	4.1600	2.7982	2.1761	1.0933	2.5932	3.1359	2.5240	3.0779	1.7657		1.7680
H12	5.2756	4.1600	2.7982	2.1761	1.0933	3.1359	2.5932	3.0779	2.5240	1.7657	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.127	C2	C3	C4	112.665
C2	C3	H6	108.253	C2	C3	H7	108.253
C3	C4	C5	111.632	C3	C4	H8	108.926
C3	C4	H9	108.926	C4	C3	H6	110.235
C4	C3	H7	110.235	C4	C5	H10	110.845
C4	C5	H11	111.134	C4	C5	H12	111.134
C5	C4	H8	110.215	C5	C4	H9	110.215
H6	C3	H7	107.007	H8	C4	H9	106.792
H10	C5	H11	107.830	H10	C5	H12	107.830
H11	C5	H12	107.920

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/6-311G**

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	-0.233
2	C	0.032
3	C	-0.175
4	C	-0.233
5	C	-0.291
6	H	0.153
7	H	0.153
8	H	0.129
9	H	0.129
10	H	0.120
11	H	0.108
12	H	0.108

	x	y	z	Total
	4.025	0.059	0.000	4.026
CHELPG
AIM
ESP

	x	y	z
x	9.254	-0.271	0.000
y	-0.271	6.108	0.000
z	0.000	0.000	5.685

<r²>	159.823
(<r²>)^1/2	12.642

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)