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	hartrees
Energy at 0K	-210.719491
Energy at 298.15K	-210.726814
HF Energy	-209.996005
Nuclear repulsion energy	153.984338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	2992	23.03
2	A'	3121	2929	21.44
3	A'	3112	2920	0.06
4	A'	3102	2911	16.93
5	A'	2453	2302	4.30
6	A'	1570	1473	7.13
7	A'	1556	1460	1.67
8	A'	1539	1444	3.22
9	A'	1481	1390	3.34
10	A'	1449	1359	2.04
11	A'	1350	1267	0.99
12	A'	1156	1085	2.93
13	A'	1097	1030	0.01
14	A'	992	931	2.75
15	A'	911	855	2.20
16	A'	536	503	0.91
17	A'	356	334	0.11
18	A'	168	158	6.44
19	A"	3183	2987	44.30
20	A"	3166	2971	0.43
21	A"	3149	2955	0.00
22	A"	1561	1464	8.88
23	A"	1370	1286	0.03
24	A"	1306	1225	0.04
25	A"	1172	1100	0.15
26	A"	906	850	0.14
27	A"	764	717	3.67
28	A"	387	363	0.63
29	A"	249	233	0.01
30	A"	101	95	4.29

Atom	x (Å)	y (Å)	z (Å)
N1	-2.613	0.353	0.000
C2	-1.462	0.486	0.000
C3	0.000	0.634	0.000
C4	0.724	-0.719	0.000
C5	2.240	-0.541	0.000
H6	0.286	1.220	0.880
H7	0.286	1.220	-0.880
H8	0.410	-1.292	0.879
H9	0.410	-1.292	-0.879
H10	2.745	-1.511	0.000
H11	2.571	0.010	0.885
H12	2.571	0.010	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1585	2.6277	3.5045	4.9341	3.1510	3.1510	3.5516	3.5516	5.6724	5.2702	5.2702
C2	1.1585		1.4693	2.4959	3.8415	2.0901	2.0901	2.7270	2.7270	4.6566	4.1565	4.1565
C3	2.6277	1.4693		1.5348	2.5296	1.0953	1.0953	2.1565	2.1565	3.4838	2.7901	2.7901
C4	3.5045	2.4959	1.5348		1.5263	2.1739	2.1739	1.0947	1.0947	2.1706	2.1747	2.1747
C5	4.9341	3.8415	2.5296	1.5263		2.7738	2.7738	2.1640	2.1640	1.0933	1.0947	1.0947
H6	3.1510	2.0901	1.0953	2.1739	2.7738		1.7608	2.5147	3.0688	3.7786	2.5856	3.1310
H7	3.1510	2.0901	1.0953	2.1739	2.7738	1.7608		3.0688	2.5147	3.7786	3.1310	2.5856
H8	3.5516	2.7270	2.1565	1.0947	2.1640	2.5147	3.0688		1.7571	2.5042	2.5234	3.0788
H9	3.5516	2.7270	2.1565	1.0947	2.1640	3.0688	2.5147	1.7571		2.5042	3.0788	2.5234
H10	5.6724	4.6566	3.4838	2.1706	1.0933	3.7786	3.7786	2.5042	2.5042		1.7689	1.7689
H11	5.2702	4.1565	2.7901	2.1747	1.0947	2.5856	3.1310	2.5234	3.0788	1.7689		1.7708
H12	5.2702	4.1565	2.7901	2.1747	1.0947	3.1310	2.5856	3.0788	2.5234	1.7689	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.200	C2	C3	C4	112.345
C2	C3	H6	108.286	C2	C3	H7	108.286
C3	C4	C5	111.455	C3	C4	H8	109.038
C3	C4	H9	109.038	C4	C3	H6	110.374
C4	C3	H7	110.374	C4	C5	H10	110.827
C4	C5	H11	111.069	C4	C5	H12	111.069
C5	C4	H8	110.221	C5	C4	H9	110.221
H6	C3	H7	106.994	H8	C4	H9	106.741
H10	C5	H11	107.890	H10	C5	H12	107.890
H11	C5	H12	107.955

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)