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	hartrees
Energy at 0K	-211.462914
Energy at 298.15K	-211.470195
HF Energy	-211.462914
Nuclear repulsion energy	154.283399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2994	27.43
2	A'	3045	2944	24.77
3	A'	3031	2930	0.78
4	A'	3026	2925	18.73
5	A'	2356	2277	12.24
6	A'	1512	1461	7.73
7	A'	1496	1447	1.26
8	A'	1474	1425	3.14
9	A'	1421	1374	2.09
10	A'	1387	1341	2.68
11	A'	1311	1267	1.83
12	A'	1114	1077	2.69
13	A'	1042	1007	0.44
14	A'	954	922	1.37
15	A'	879	850	1.71
16	A'	534	516	0.80
17	A'	347	336	0.05
18	A'	167	161	6.23
19	A"	3094	2991	48.79
20	A"	3073	2971	0.32
21	A"	3057	2955	0.30
22	A"	1502	1452	7.71
23	A"	1331	1287	0.02
24	A"	1264	1222	0.03
25	A"	1134	1096	0.10
26	A"	879	849	0.16
27	A"	747	722	3.64
28	A"	388	375	0.43
29	A"	242	234	0.02
30	A"	99	96	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	-2.600	0.398	0.000
C2	-1.455	0.511	0.000
C3	0.000	0.632	0.000
C4	0.714	-0.731	0.000
C5	2.232	-0.577	0.000
H6	0.294	1.213	0.877
H7	0.294	1.213	-0.877
H8	0.393	-1.299	0.875
H9	0.393	-1.299	-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	3.5005	4.9294	3.1317	3.1317	3.5496	3.5496	5.6663	5.2683	5.2683
C2	1.1504		1.4597	2.4990	3.8443	2.0787	2.0787	2.7301	2.7301	4.6570	4.1623	4.1623
C3	2.6100	1.4597		1.5384	2.5388	1.0926	1.0926	2.1556	2.1556	3.4885	2.8033	2.8033
C4	3.5005	2.4990	1.5384		1.5264	2.1737	2.1737	1.0911	1.0911	2.1681	2.1757	2.1757
C5	4.9294	3.8443	2.5388	1.5264		2.7805	2.7805	2.1610	2.1610	1.0900	1.0917	1.0917
H6	3.1317	2.0787	1.0926	2.1737	2.7805		1.7540	2.5140	3.0641	3.7817	2.6005	3.1395
H7	3.1317	2.0787	1.0926	2.1737	2.7805	1.7540		3.0641	2.5140	3.7817	3.1395	2.6005
H8	3.5496	2.7301	2.1556	1.0911	2.1610	2.5140	3.0641		1.7493	2.4996	2.5238	3.0749
H9	3.5496	2.7301	2.1556	1.0911	2.1610	3.0641	2.5140	1.7493		2.4996	3.0749	2.5238
H10	5.6663	4.6570	3.4885	2.1681	1.0900	3.7817	3.7817	2.4996	2.4996		1.7617	1.7617
H11	5.2683	4.1623	2.8033	2.1757	1.0917	2.6005	3.1395	2.5238	3.0749	1.7617		1.7639
H12	5.2683	4.1623	2.8033	2.1757	1.0917	3.1395	2.6005	3.0749	2.5238	1.7617	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.125	C2	C3	C4	112.898
C2	C3	H6	108.208	C2	C3	H7	108.208
C3	C4	C5	111.861	C3	C4	H8	108.935
C3	C4	H9	108.935	C4	C3	H6	110.267
C4	C3	H7	110.267	C4	C5	H10	110.826
C4	C5	H11	111.330	C4	C5	H12	111.330
C5	C4	H8	110.191	C5	C4	H9	110.191
H6	C3	H7	106.774	H8	C4	H9	106.573
H10	C5	H11	107.705	H10	C5	H12	107.705
H11	C5	H12	107.775

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYPultrafine/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
	4.176	0.011	0.000	4.176
CHELPG
AIM
ESP

	x	y	z
x	9.916	-0.372	0.000
y	-0.372	6.634	0.000
z	0.000	0.000	6.146

<r²>	159.423
(<r²>)^1/2	12.626

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)