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	hartrees
Energy at 0K	-210.416073
Energy at 298.15K	-210.423247
HF Energy	-209.897543
Nuclear repulsion energy	151.938267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2974	32.22
2	A'	3030	2908	29.21
3	A'	3020	2898	3.18
4	A'	3016	2894	20.08
5	A'	2283	2191	0.35
6	A'	1563	1500	7.64
7	A'	1550	1488	2.16
8	A'	1539	1476	2.53
9	A'	1476	1417	3.53
10	A'	1431	1373	1.82
11	A'	1361	1306	0.23
12	A'	1142	1096	3.03
13	A'	1067	1024	0.01
14	A'	962	923	2.99
15	A'	884	848	2.63
16	A'	501	481	1.31
17	A'	343	329	0.02
18	A'	156	149	5.35
19	A"	3093	2968	62.02
20	A"	3071	2946	2.77
21	A"	3052	2929	0.21
22	A"	1554	1491	8.08
23	A"	1357	1302	0.05
24	A"	1304	1251	0.01
25	A"	1174	1127	0.01
26	A"	913	876	0.29
27	A"	762	731	3.05
28	A"	333	319	0.10
29	A"	233	223	0.01
30	A"	96	92	3.98

Atom	x (Å)	y (Å)	z (Å)
N1	-2.652	0.371	0.000
C2	-1.478	0.506	0.000
C3	0.000	0.642	0.000
C4	0.732	-0.733	0.000
C5	2.270	-0.561	0.000
H6	0.305	1.225	0.887
H7	0.305	1.225	-0.887
H8	0.415	-1.309	0.886
H9	0.415	-1.309	-0.886
H10	2.772	-1.542	0.000
H11	2.605	-0.006	0.893
H12	2.605	-0.006	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1814	2.6657	3.5595	5.0094	3.2026	3.2026	3.6082	3.6082	5.7511	5.3453	5.3453
C2	1.1814		1.4844	2.5337	3.8971	2.1171	2.1171	2.7689	2.7689	4.7174	4.2107	4.2107
C3	2.6657	1.4844		1.5573	2.5688	1.1044	1.1044	2.1827	2.1827	3.5282	2.8287	2.8287
C4	3.5595	2.5337	1.5573		1.5477	2.1914	2.1914	1.1036	1.1036	2.1942	2.1985	2.1985
C5	5.0094	3.8971	2.5688	1.5477		2.7995	2.7995	2.1876	2.1876	1.1017	1.1034	1.1034
H6	3.2026	2.1171	1.1044	2.1914	2.7995		1.7739	2.5364	3.0949	3.8112	2.6087	3.1582
H7	3.2026	2.1171	1.1044	2.1914	2.7995	1.7739		3.0949	2.5364	3.8112	3.1582	2.6087
H8	3.6082	2.7689	2.1827	1.1036	2.1876	2.5364	3.0949		1.7728	2.5282	2.5477	3.1077
H9	3.6082	2.7689	2.1827	1.1036	2.1876	3.0949	2.5364	1.7728		2.5282	3.1077	2.5477
H10	5.7511	4.7174	3.5282	2.1942	1.1017	3.8112	3.8112	2.5282	2.5282		1.7842	1.7842
H11	5.3453	4.2107	2.8287	2.1985	1.1034	2.6087	3.1582	2.5477	3.1077	1.7842		1.7865
H12	5.3453	4.2107	2.8287	2.1985	1.1034	3.1582	2.6087	3.1077	2.5477	1.7842	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.704	C2	C3	C4	112.791
C2	C3	H6	108.843	C2	C3	H7	108.843
C3	C4	C5	111.644	C3	C4	H8	109.032
C3	C4	H9	109.032	C4	C3	H6	109.660
C4	C3	H7	109.660	C4	C5	H10	110.701
C4	C5	H11	110.938	C4	C5	H12	110.938
C5	C4	H8	110.067	C5	C4	H9	110.067
H6	C3	H7	106.863	H8	C4	H9	106.871
H10	C5	H11	108.020	H10	C5	H12	108.020
H11	C5	H12	108.106

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)