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	hartrees
Energy at 0K	-209.918351
Energy at 298.15K	-209.925817
HF Energy	-209.751823
Nuclear repulsion energy	153.198910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2997	23.67
2	A'	3098	2949	16.71
3	A'	3081	2933	1.83
4	A'	3075	2927	15.29
5	A'	2273	2163	0.26
6	A'	1590	1514	7.26
7	A'	1576	1500	3.20
8	A'	1555	1480	4.65
9	A'	1486	1415	4.85
10	A'	1418	1350	2.65
11	A'	1368	1302	0.60
12	A'	1147	1092	6.55
13	A'	1033	984	0.14
14	A'	952	906	1.87
15	A'	893	850	2.80
16	A'	566	539	1.75
17	A'	366	348	0.07
18	A'	185	176	4.03
19	A"	3154	3003	39.15
20	A"	3130	2980	1.18
21	A"	3115	2965	0.69
22	A"	1589	1512	9.72
23	A"	1386	1319	0.01
24	A"	1328	1264	0.00
25	A"	1192	1134	0.28
26	A"	925	881	0.42
27	A"	774	737	5.22
28	A"	450	429	0.02
29	A"	249	237	0.02
30	A"	105	100	3.29

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.385	0.000
C2	-1.458	0.504	0.000
C3	0.000	0.637	0.000
C4	0.717	-0.741	0.000
C5	2.249	-0.559	0.000
H6	0.306	1.207	0.884
H7	0.306	1.207	-0.884
H8	0.405	-1.305	0.883
H9	0.405	-1.305	-0.883
H10	2.752	-1.530	0.000
H11	2.572	-0.006	0.887
H12	2.572	-0.006	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1721	2.6361	3.5259	4.9638	3.1694	3.1694	3.5789	3.5789	5.7064	5.2853	5.2853
C2	1.1721		1.4641	2.5064	3.8566	2.0950	2.0950	2.7426	2.7426	4.6751	4.1575	4.1575
C3	2.6361	1.4641		1.5538	2.5475	1.0956	1.0956	2.1716	2.1716	3.5024	2.7953	2.7953
C4	3.5259	2.5064	1.5538		1.5427	2.1788	2.1788	1.0936	1.0936	2.1818	2.1832	2.1832
C5	4.9638	3.8566	2.5475	1.5427		2.7707	2.7707	2.1770	2.1770	1.0930	1.0942	1.0942
H6	3.1694	2.0950	1.0956	2.1788	2.7707		1.7678	2.5143	3.0733	3.7753	2.5697	3.1210
H7	3.1694	2.0950	1.0956	2.1788	2.7707	1.7678		3.0733	2.5143	3.7753	3.1210	2.5697
H8	3.5789	2.7426	2.1716	1.0936	2.1770	2.5143	3.0733		1.7666	2.5178	2.5266	3.0853
H9	3.5789	2.7426	2.1716	1.0936	2.1770	3.0733	2.5143	1.7666		2.5178	3.0853	2.5266
H10	5.7064	4.6751	3.5024	2.1818	1.0930	3.7753	3.7753	2.5178	2.5178		1.7726	1.7726
H11	5.2853	4.1575	2.7953	2.1832	1.0942	2.5697	3.1210	2.5266	3.0853	1.7726		1.7747
H12	5.2853	4.1575	2.7953	2.1832	1.0942	3.1210	2.5697	3.0853	2.5266	1.7726	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.390	C2	C3	C4	112.271
C2	C3	H6	109.014	C2	C3	H7	109.014
C3	C4	C5	110.713	C3	C4	H8	108.987
C3	C4	H9	108.987	C4	C3	H6	109.429
C4	C3	H7	109.429	C4	C5	H10	110.587
C4	C5	H11	110.624	C4	C5	H12	110.624
C5	C4	H8	110.169	C5	C4	H9	110.169
H6	C3	H7	107.568	H8	C4	H9	107.748
H10	C5	H11	108.276	H10	C5	H12	108.276
H11	C5	H12	108.370

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)