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	hartrees
Energy at 0K	-211.219307
Energy at 298.15K	-211.226614
HF Energy	-210.954941
Nuclear repulsion energy	154.002946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	32.44
2	A'	3079	3079	29.42
3	A'	3069	3069	0.25
4	A'	3058	3058	22.73
5	A'	2296	2296	2.92
6	A'	1541	1541	9.72
7	A'	1527	1527	1.76
8	A'	1506	1506	3.38
9	A'	1449	1449	3.98
10	A'	1411	1411	2.22
11	A'	1327	1327	0.88
12	A'	1132	1132	3.37
13	A'	1064	1064	0.20
14	A'	966	966	2.12
15	A'	893	893	1.90
16	A'	534	534	0.94
17	A'	353	353	0.06
18	A'	168	168	5.91
19	A"	3136	3136	60.31
20	A"	3116	3116	0.24
21	A"	3100	3100	0.26
22	A"	1537	1537	10.42
23	A"	1356	1356	0.01
24	A"	1288	1288	0.07
25	A"	1153	1153	0.15
26	A"	891	891	0.16
27	A"	753	753	3.67
28	A"	388	388	0.28
29	A"	250	250	0.02
30	A"	100	100	4.11

Atom	x (Å)	y (Å)	z (Å)
N1	-2.610	0.376	0.000
C2	-1.457	0.499	0.000
C3	0.000	0.633	0.000
C4	0.719	-0.726	0.000
C5	2.237	-0.560	0.000
H6	0.292	1.217	0.878
H7	0.292	1.217	-0.878
H8	0.402	-1.297	0.876
H9	0.402	-1.297	-0.876
H10	2.736	-1.530	0.000
H11	2.577	-0.013	0.883
H12	2.577	-0.013	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1602	2.6230	3.5070	4.9367	3.1463	3.1463	3.5549	3.5549	5.6756	5.2763	5.2763
C2	1.1602		1.4629	2.4971	3.8425	2.0837	2.0837	2.7290	2.7290	4.6578	4.1609	4.1609
C3	2.6230	1.4629		1.5375	2.5351	1.0935	1.0935	2.1571	2.1571	3.4877	2.7996	2.7996
C4	3.5070	2.4971	1.5375		1.5269	2.1741	2.1741	1.0927	1.0927	2.1710	2.1770	2.1770
C5	4.9367	3.8425	2.5351	1.5269		2.7767	2.7767	2.1629	2.1629	1.0912	1.0927	1.0927
H6	3.1463	2.0837	1.0935	2.1741	2.7767		1.7551	2.5159	3.0667	3.7802	2.5952	3.1358
H7	3.1463	2.0837	1.0935	2.1741	2.7767	1.7551		3.0667	2.5159	3.7802	3.1358	2.5952
H8	3.5549	2.7290	2.1571	1.0927	2.1629	2.5159	3.0667		1.7520	2.5037	2.5259	3.0778
H9	3.5549	2.7290	2.1571	1.0927	2.1629	3.0667	2.5159	1.7520		2.5037	3.0778	2.5259
H10	5.6756	4.6578	3.4877	2.1710	1.0912	3.7802	3.7802	2.5037	2.5037		1.7627	1.7627
H11	5.2763	4.1609	2.7996	2.1770	1.0927	2.5952	3.1358	2.5259	3.0778	1.7627		1.7655
H12	5.2763	4.1609	2.7996	2.1770	1.0927	3.1358	2.5952	3.0778	2.5259	1.7627	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.125	C2	C3	C4	112.639
C2	C3	H6	108.325	C2	C3	H7	108.325
C3	C4	C5	111.637	C3	C4	H8	109.021
C3	C4	H9	109.021	C4	C3	H6	110.307
C4	C3	H7	110.307	C4	C5	H10	110.946
C4	C5	H11	111.341	C4	C5	H12	111.341
C5	C4	H8	110.215	C5	C4	H9	110.215
H6	C3	H7	106.732	H8	C4	H9	106.590
H10	C5	H11	107.632	H10	C5	H12	107.632
H11	C5	H12	107.773

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)