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	hartrees
Energy at 0K	-210.759783
Energy at 298.15K	-210.767037
HF Energy	-210.007754
Nuclear repulsion energy	153.875839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3026	22.59
2	A'	3140	2949	23.60
3	A'	3129	2939	0.73
4	A'	3119	2930	21.58
5	A'	2209	2074	0.09
6	A'	1552	1458	7.40
7	A'	1540	1446	1.47
8	A'	1518	1425	3.14
9	A'	1462	1373	3.11
10	A'	1428	1341	1.74
11	A'	1334	1253	1.80
12	A'	1147	1078	2.24
13	A'	1093	1026	0.15
14	A'	980	920	1.77
15	A'	903	848	1.73
16	A'	517	486	0.89
17	A'	349	328	0.03
18	A'	161	151	5.93
19	A"	3217	3022	41.66
20	A"	3198	3004	1.23
21	A"	3181	2987	0.00
22	A"	1547	1453	9.15
23	A"	1356	1274	0.08
24	A"	1291	1212	0.08
25	A"	1155	1085	0.00
26	A"	896	841	0.19
27	A"	760	713	2.03
28	A"	357	335	0.15
29	A"	246	231	0.00
30	A"	97	91	4.26

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.327	0.000
C2	-1.456	0.479	0.000
C3	0.000	0.635	0.000
C4	0.730	-0.711	0.000
C5	2.241	-0.525	0.000
H6	0.283	1.218	0.878
H7	0.283	1.218	-0.878
H8	0.421	-1.281	0.876
H9	0.421	-1.281	-0.876
H10	2.750	-1.487	0.000
H11	2.566	0.026	0.882
H12	2.566	0.026	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1806	2.6445	3.5136	4.9419	3.1669	3.1669	3.5552	3.5552	5.6743	5.2759	5.2759
C2	1.1806		1.4640	2.4890	3.8310	2.0831	2.0831	2.7180	2.7180	4.6426	4.1425	4.1425
C3	2.6445	1.4640		1.5319	2.5240	1.0910	1.0910	2.1490	2.1490	3.4738	2.7813	2.7813
C4	3.5136	2.4890	1.5319		1.5227	2.1661	2.1661	1.0901	1.0901	2.1637	2.1665	2.1665
C5	4.9419	3.8310	2.5240	1.5227		2.7646	2.7646	2.1576	2.1576	1.0882	1.0896	1.0896
H6	3.1669	2.0831	1.0910	2.1661	2.7646		1.7562	2.5028	3.0563	3.7646	2.5756	3.1195
H7	3.1669	2.0831	1.0910	2.1661	2.7646	1.7562		3.0563	2.5028	3.7646	3.1195	2.5756
H8	3.5552	2.7180	2.1490	1.0901	2.1576	2.5028	3.0563		1.7523	2.4973	2.5129	3.0668
H9	3.5552	2.7180	2.1490	1.0901	2.1576	3.0563	2.5028	1.7523		2.4973	3.0668	2.5129
H10	5.6743	4.6426	3.4738	2.1637	1.0882	3.7646	3.7646	2.4973	2.4973		1.7610	1.7610
H11	5.2759	4.1425	2.7813	2.1665	1.0896	2.5756	3.1195	2.5129	3.0668	1.7610		1.7638
H12	5.2759	4.1425	2.7813	2.1665	1.0896	3.1195	2.5756	3.0668	2.5129	1.7610	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.725	C2	C3	C4	112.343
C2	C3	H6	108.355	C2	C3	H7	108.355
C3	C4	C5	111.434	C3	C4	H8	108.925
C3	C4	H9	108.925	C4	C3	H6	110.214
C4	C3	H7	110.214	C4	C5	H10	110.832
C4	C5	H11	110.978	C4	C5	H12	110.978
C5	C4	H8	110.234	C5	C4	H9	110.234
H6	C3	H7	107.198	H8	C4	H9	106.970
H10	C5	H11	107.924	H10	C5	H12	107.924
H11	C5	H12	108.073

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)