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	hartrees
Energy at 0K	-211.462910
Energy at 298.15K	-211.470202
HF Energy	-211.462910
Nuclear repulsion energy	154.274614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2994	27.42
2	A'	3045	2944	24.87
3	A'	3031	2930	0.82
4	A'	3027	2926	18.68
5	A'	2355	2277	12.23
6	A'	1512	1462	7.64
7	A'	1497	1447	1.30
8	A'	1474	1425	3.24
9	A'	1423	1376	2.09
10	A'	1386	1340	2.64
11	A'	1310	1266	1.85
12	A'	1115	1077	2.64
13	A'	1041	1006	0.44
14	A'	954	922	1.37
15	A'	880	851	1.68
16	A'	534	516	0.83
17	A'	349	337	0.04
18	A'	167	162	6.25
19	A"	3094	2991	48.93
20	A"	3073	2971	0.22
21	A"	3056	2954	0.30
22	A"	1504	1454	7.70
23	A"	1330	1286	0.02
24	A"	1263	1221	0.03
25	A"	1133	1095	0.11
26	A"	879	850	0.15
27	A"	748	723	3.66
28	A"	387	374	0.43
29	A"	249	240	0.01
30	A"	99	95	4.51

Atom	x (Å)	y (Å)	z (Å)
N1	-2.600	0.402	0.000
C2	-1.455	0.511	0.000
C3	0.000	0.630	0.000
C4	0.714	-0.733	0.000
C5	2.232	-0.578	0.000
H6	0.295	1.211	0.877
H7	0.295	1.211	-0.877
H8	0.393	-1.301	0.875
H9	0.393	-1.301	-0.875
H10	2.721	-1.552	0.000
H11	2.576	-0.034	0.882
H12	2.576	-0.034	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1504	2.6100	3.5030	4.9309	3.1309	3.1309	3.5532	3.5532	5.6689	5.2690	5.2690
C2	1.1504		1.4596	2.5000	3.8447	2.0784	2.0784	2.7318	2.7318	4.6579	4.1622	4.1622
C3	2.6100	1.4596		1.5383	2.5383	1.0927	1.0927	2.1557	2.1557	3.4881	2.8028	2.8028
C4	3.5030	2.5000	1.5383		1.5263	2.1736	2.1736	1.0911	1.0911	2.1682	2.1758	2.1758
C5	4.9309	3.8447	2.5383	1.5263		2.7797	2.7797	2.1610	2.1610	1.0900	1.0917	1.0917
H6	3.1309	2.0784	1.0927	2.1736	2.7797		1.7539	2.5141	3.0641	3.7810	2.5995	3.1387
H7	3.1309	2.0784	1.0927	2.1736	2.7797	1.7539		3.0641	2.5141	3.7810	3.1387	2.5995
H8	3.5532	2.7318	2.1557	1.0911	2.1610	2.5141	3.0641		1.7494	2.4995	2.5238	3.0750
H9	3.5532	2.7318	2.1557	1.0911	2.1610	3.0641	2.5141	1.7494		2.4995	3.0750	2.5238
H10	5.6689	4.6579	3.4881	2.1682	1.0900	3.7810	3.7810	2.4995	2.4995		1.7617	1.7617
H11	5.2690	4.1622	2.8028	2.1758	1.0917	2.5995	3.1387	2.5238	3.0750	1.7617		1.7639
H12	5.2690	4.1622	2.8028	2.1758	1.0917	3.1387	2.5995	3.0750	2.5238	1.7617	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.249	C2	C3	C4	112.982
C2	C3	H6	108.181	C2	C3	H7	108.181
C3	C4	C5	111.837	C3	C4	H8	108.950
C3	C4	H9	108.950	C4	C3	H6	110.261
C4	C3	H7	110.261	C4	C5	H10	110.827
C4	C5	H11	111.332	C4	C5	H12	111.332
C5	C4	H8	110.189	C5	C4	H9	110.189
H6	C3	H7	106.751	H8	C4	H9	106.571
H10	C5	H11	107.701	H10	C5	H12	107.701
H11	C5	H12	107.776

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.056
2	C	-0.109
3	C	-0.149
4	C	-0.147
5	C	-0.303
6	H	0.124
7	H	0.124
8	H	0.108
9	H	0.108
10	H	0.110
11	H	0.095
12	H	0.095

	x	y	z	Total
	4.177	0.003	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	9.917	-0.378	0.000
y	-0.378	6.634	0.000
z	0.000	0.000	6.146

<r²>	159.481
(<r²>)^1/2	12.629

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)