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	hartrees
Energy at 0K	-210.749715
Energy at 298.15K	-210.757026
HF Energy	-210.003750
Nuclear repulsion energy	153.962892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3021	20.91
2	A'	3149	2942	21.46
3	A'	3136	2930	1.28
4	A'	3131	2925	16.63
5	A'	2226	2080	0.16
6	A'	1568	1465	4.53
7	A'	1553	1451	1.27
8	A'	1529	1429	2.50
9	A'	1472	1375	1.79
10	A'	1436	1342	1.99
11	A'	1341	1253	2.02
12	A'	1153	1077	2.33
13	A'	1097	1025	0.06
14	A'	986	921	1.50
15	A'	908	848	1.69
16	A'	525	490	0.74
17	A'	352	329	0.04
18	A'	164	153	5.82
19	A"	3228	3017	38.20
20	A"	3206	2996	3.85
21	A"	3188	2979	0.06
22	A"	1562	1460	7.19
23	A"	1370	1280	0.03
24	A"	1302	1217	0.06
25	A"	1164	1087	0.10
26	A"	901	842	0.13
27	A"	762	712	2.90
28	A"	376	351	0.51
29	A"	256	239	0.00
30	A"	102	95	3.90

Atom	x (Å)	y (Å)	z (Å)
N1	-2.625	0.336	0.000
C2	-1.455	0.479	0.000
C3	0.000	0.634	0.000
C4	0.729	-0.712	0.000
C5	2.240	-0.529	0.000
H6	0.285	1.216	0.877
H7	0.285	1.216	-0.877
H8	0.419	-1.283	0.875
H9	0.419	-1.283	-0.875
H10	2.748	-1.491	0.000
H11	2.565	0.022	0.881
H12	2.565	0.022	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1792	2.6420	3.5142	4.9413	3.1647	3.1647	3.5567	3.5567	5.6752	5.2739	5.2739
C2	1.1792		1.4629	2.4875	3.8296	2.0834	2.0834	2.7163	2.7163	4.6414	4.1405	4.1405
C3	2.6420	1.4629		1.5310	2.5239	1.0907	1.0907	2.1483	2.1483	3.4737	2.7804	2.7804
C4	3.5142	2.4875	1.5310		1.5218	2.1645	2.1645	1.0897	1.0897	2.1638	2.1647	2.1647
C5	4.9413	3.8296	2.5239	1.5218		2.7632	2.7632	2.1565	2.1565	1.0876	1.0888	1.0888
H6	3.1647	2.0834	1.0907	2.1645	2.7632		1.7538	2.5027	3.0549	3.7632	2.5736	3.1165
H7	3.1647	2.0834	1.0907	2.1645	2.7632	1.7538		3.0549	2.5027	3.7632	3.1165	2.5736
H8	3.5567	2.7163	2.1483	1.0897	2.1565	2.5027	3.0549		1.7497	2.4970	2.5122	3.0648
H9	3.5567	2.7163	2.1483	1.0897	2.1565	3.0549	2.5027	1.7497		2.4970	3.0648	2.5122
H10	5.6752	4.6414	3.4737	2.1638	1.0876	3.7632	3.7632	2.4970	2.4970		1.7601	1.7601
H11	5.2739	4.1405	2.7804	2.1647	1.0888	2.5736	3.1165	2.5122	3.0648	1.7601		1.7615
H12	5.2739	4.1405	2.7804	2.1647	1.0888	3.1165	2.5736	3.0648	2.5122	1.7601	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.122	C2	C3	C4	112.358
C2	C3	H6	108.474	C2	C3	H7	108.474
C3	C4	C5	111.534	C3	C4	H8	108.951
C3	C4	H9	108.951	C4	C3	H6	110.168
C4	C3	H7	110.168	C4	C5	H10	110.949
C4	C5	H11	110.949	C4	C5	H12	110.949
C5	C4	H8	110.237	C5	C4	H9	110.237
H6	C3	H7	107.030	H8	C4	H9	106.801
H10	C5	H11	107.943	H10	C5	H12	107.943
H11	C5	H12	107.977

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)