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	hartrees
Energy at 0K	-210.891412
Energy at 298.15K	-210.898701
HF Energy	-210.044402
Nuclear repulsion energy	153.879139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3015	21.77
2	A'	3104	2944	23.18
3	A'	3094	2935	0.20
4	A'	3081	2922	18.07
5	A'	2209	2095	0.14
6	A'	1527	1449	7.06
7	A'	1513	1435	1.33
8	A'	1492	1415	3.22
9	A'	1434	1360	3.14
10	A'	1407	1334	1.94
11	A'	1311	1244	1.33
12	A'	1136	1077	1.92
13	A'	1087	1031	0.09
14	A'	977	927	1.62
15	A'	897	851	1.71
16	A'	529	502	0.64
17	A'	348	330	0.05
18	A'	163	155	5.41
19	A"	3174	3011	41.46
20	A"	3156	2994	0.18
21	A"	3139	2977	0.01
22	A"	1521	1442	8.73
23	A"	1345	1276	0.04
24	A"	1278	1213	0.03
25	A"	1141	1083	0.05
26	A"	886	840	0.19
27	A"	755	716	2.54
28	A"	378	358	0.23
29	A"	246	233	0.01
30	A"	99	94	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.337	0.000
C2	-1.455	0.486	0.000
C3	0.000	0.637	0.000
C4	0.725	-0.716	0.000
C5	2.239	-0.534	0.000
H6	0.289	1.218	0.881
H7	0.289	1.218	-0.881
H8	0.410	-1.286	0.879
H9	0.410	-1.286	-0.879
H10	2.749	-1.500	0.000
H11	2.565	0.020	0.885
H12	2.565	0.020	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1732	2.6359	3.5055	4.9356	3.1635	3.1635	3.5472	3.5472	5.6735	5.2684	5.2684
C2	1.1732		1.4628	2.4892	3.8326	2.0867	2.0867	2.7188	2.7188	4.6496	4.1427	4.1427
C3	2.6359	1.4628		1.5343	2.5268	1.0949	1.0949	2.1533	2.1533	3.4818	2.7826	2.7826
C4	3.5055	2.4892	1.5343		1.5254	2.1699	2.1699	1.0941	1.0941	2.1708	2.1706	2.1706
C5	4.9356	3.8326	2.5268	1.5254		2.7663	2.7663	2.1642	2.1642	1.0925	1.0940	1.0940
H6	3.1635	2.0867	1.0949	2.1699	2.7663		1.7628	2.5071	3.0637	3.7711	2.5724	3.1207
H7	3.1635	2.0867	1.0949	2.1699	2.7663	1.7628		3.0637	2.5071	3.7711	3.1207	2.5724
H8	3.5472	2.7188	2.1533	1.0941	2.1642	2.5071	3.0637		1.7589	2.5076	2.5193	3.0760
H9	3.5472	2.7188	2.1533	1.0941	2.1642	3.0637	2.5071	1.7589		2.5076	3.0760	2.5193
H10	5.6735	4.6496	3.4818	2.1708	1.0925	3.7711	3.7711	2.5076	2.5076		1.7690	1.7690
H11	5.2684	4.1427	2.7826	2.1706	1.0940	2.5724	3.1207	2.5193	3.0760	1.7690		1.7708
H12	5.2684	4.1427	2.7826	2.1706	1.0940	3.1207	2.5724	3.0760	2.5193	1.7690	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.616	C2	C3	C4	112.284
C2	C3	H6	108.484	C2	C3	H7	108.484
C3	C4	C5	111.348	C3	C4	H8	108.863
C3	C4	H9	108.863	C4	C3	H6	110.111
C4	C3	H7	110.111	C4	C5	H10	110.958
C4	C5	H11	110.847	C4	C5	H12	110.847
C5	C4	H8	110.331	C5	C4	H9	110.331
H6	C3	H7	107.214	H8	C4	H9	106.987
H10	C5	H11	108.004	H10	C5	H12	108.004
H11	C5	H12	108.058

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)