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	hartrees
Energy at 0K	-210.733295
Energy at 298.15K	-210.740596
HF Energy	-209.994812
Nuclear repulsion energy	153.654671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2994	26.09
2	A'	3087	2932	24.14
3	A'	3080	2925	0.06
4	A'	3069	2915	18.78
5	A'	2369	2251	1.26
6	A'	1560	1482	6.41
7	A'	1546	1469	1.52
8	A'	1531	1454	2.80
9	A'	1473	1399	2.86
10	A'	1441	1369	1.88
11	A'	1344	1277	1.15
12	A'	1151	1093	2.65
13	A'	1090	1036	0.01
14	A'	982	933	2.53
15	A'	905	859	2.03
16	A'	529	503	0.86
17	A'	355	337	0.09
18	A'	167	159	6.27
19	A"	3148	2990	49.98
20	A"	3131	2974	0.25
21	A"	3114	2958	0.02
22	A"	1551	1473	8.22
23	A"	1363	1294	0.03
24	A"	1299	1234	0.04
25	A"	1166	1108	0.12
26	A"	902	857	0.13
27	A"	761	723	3.31
28	A"	382	363	0.63
29	A"	249	237	0.01
30	A"	101	96	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.622	0.347	0.000
C2	-1.464	0.482	0.000
C3	0.000	0.635	0.000
C4	0.728	-0.717	0.000
C5	2.244	-0.536	0.000
H6	0.286	1.222	0.882
H7	0.286	1.222	-0.882
H8	0.415	-1.293	0.880
H9	0.415	-1.293	-0.880
H10	2.753	-1.507	0.000
H11	2.576	0.017	0.887
H12	2.576	0.017	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1655	2.6373	3.5142	4.9452	3.1615	3.1615	3.5612	3.5612	5.6853	5.2828	5.2828
C2	1.1655		1.4719	2.4984	3.8454	2.0943	2.0943	2.7303	2.7303	4.6625	4.1620	4.1620
C3	2.6373	1.4719		1.5354	2.5314	1.0976	1.0976	2.1591	2.1591	3.4879	2.7934	2.7934
C4	3.5142	2.4984	1.5354		1.5272	2.1761	2.1761	1.0972	1.0972	2.1738	2.1776	2.1776
C5	4.9452	3.8454	2.5314	1.5272		2.7762	2.7762	2.1664	2.1664	1.0958	1.0971	1.0971
H6	3.1615	2.0943	1.0976	2.1761	2.7762		1.7641	2.5182	3.0736	3.7835	2.5879	3.1349
H7	3.1615	2.0943	1.0976	2.1761	2.7762	1.7641		3.0736	2.5182	3.7835	3.1349	2.5879
H8	3.5612	2.7303	2.1591	1.0972	2.1664	2.5182	3.0736		1.7606	2.5076	2.5270	3.0838
H9	3.5612	2.7303	2.1591	1.0972	2.1664	3.0736	2.5182	1.7606		2.5076	3.0838	2.5270
H10	5.6853	4.6625	3.4879	2.1738	1.0958	3.7835	3.7835	2.5076	2.5076		1.7724	1.7724
H11	5.2828	4.1620	2.7934	2.1776	1.0971	2.5879	3.1349	2.5270	3.0838	1.7724		1.7743
H12	5.2828	4.1620	2.7934	2.1776	1.0971	3.1349	2.5879	3.0838	2.5270	1.7724	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.286	C2	C3	C4	112.338
C2	C3	H6	108.312	C2	C3	H7	108.312
C3	C4	C5	111.487	C3	C4	H8	109.062
C3	C4	H9	109.062	C4	C3	H6	110.368
C4	C3	H7	110.368	C4	C5	H10	110.870
C4	C5	H11	111.096	C4	C5	H12	111.096
C5	C4	H8	110.199	C5	C4	H9	110.199
H6	C3	H7	106.961	H8	C4	H9	106.703
H10	C5	H11	107.854	H10	C5	H12	107.854
H11	C5	H12	107.927

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)