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	hartrees
Energy at 0K	-211.290249
Energy at 298.15K	-211.297419
HF Energy	-211.290249
Nuclear repulsion energy	152.723230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	3018	27.23
2	A'	2974	2958	27.12
3	A'	2961	2945	17.76
4	A'	2954	2938	3.19
5	A'	2262	2249	8.03
6	A'	1473	1465	3.36
7	A'	1456	1448	0.98
8	A'	1430	1423	1.85
9	A'	1380	1373	0.37
10	A'	1336	1328	3.91
11	A'	1267	1260	4.94
12	A'	1077	1071	2.34
13	A'	1007	1001	0.61
14	A'	927	922	0.69
15	A'	851	846	1.35
16	A'	517	514	0.86
17	A'	339	337	0.05
18	A'	163	162	5.59
19	A"	3029	3012	51.36
20	A"	3005	2988	0.84
21	A"	2982	2965	1.22
22	A"	1465	1457	5.31
23	A"	1289	1282	0.01
24	A"	1224	1218	0.02
25	A"	1098	1092	0.16
26	A"	853	848	0.12
27	A"	728	724	3.26
28	A"	388	386	0.47
29	A"	244	243	0.01
30	A"	97	96	3.99

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.412	0.000
C2	-1.463	0.521	0.000
C3	0.000	0.637	0.000
C4	0.719	-0.742	0.000
C5	2.252	-0.591	0.000
H6	0.306	1.224	0.884
H7	0.306	1.224	-0.884
H8	0.391	-1.314	0.883
H9	0.391	-1.314	-0.883
H10	2.741	-1.577	0.000
H11	2.602	-0.043	0.890
H12	2.602	-0.043	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1682	2.6358	3.5384	4.9803	3.1681	3.1681	3.5867	3.5867	5.7239	5.3226	5.3226
C2	1.1682		1.4677	2.5211	3.8780	2.0986	2.0986	2.7543	2.7543	4.6986	4.1992	4.1992
C3	2.6358	1.4677		1.5552	2.5652	1.1040	1.1040	2.1772	2.1772	3.5235	2.8326	2.8326
C4	3.5384	2.5211	1.5552		1.5407	2.1944	2.1944	1.1020	1.1020	2.1879	2.1969	2.1969
C5	4.9803	3.8780	2.5652	1.5407		2.8040	2.8040	2.1829	2.1829	1.1005	1.1023	1.1023
H6	3.1681	2.0986	1.1040	2.1944	2.8040		1.7679	2.5391	3.0935	3.8151	2.6221	3.1659
H7	3.1681	2.0986	1.1040	2.1944	2.8040	1.7679		3.0935	2.5391	3.8151	3.1659	2.6221
H8	3.5867	2.7543	2.1772	1.1020	2.1829	2.5391	3.0935		1.7661	2.5240	2.5499	3.1058
H9	3.5867	2.7543	2.1772	1.1020	2.1829	3.0935	2.5391	1.7661		2.5240	3.1058	2.5499
H10	5.7239	4.6986	3.5235	2.1879	1.1005	3.8151	3.8151	2.5240	2.5240		1.7790	1.7790
H11	5.3226	4.1992	2.8326	2.1969	1.1023	2.6221	3.1659	2.5499	3.1058	1.7790		1.7803
H12	5.3226	4.1992	2.8326	2.1969	1.1023	3.1659	2.6221	3.1058	2.5499	1.7790	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.182	C2	C3	C4	112.991
C2	C3	H6	108.550	C2	C3	H7	108.550
C3	C4	C5	111.906	C3	C4	H8	108.847
C3	C4	H9	108.847	C4	C3	H6	110.065
C4	C3	H7	110.065	C4	C5	H10	110.763
C4	C5	H11	111.371	C4	C5	H12	111.371
C5	C4	H8	110.280	C5	C4	H9	110.280
H6	C3	H7	106.386	H8	C4	H9	106.518
H10	C5	H11	107.728	H10	C5	H12	107.728
H11	C5	H12	107.709

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.322
2	C	0.278
3	C	-0.290
4	C	-0.125
5	C	-0.347
6	H	0.133
7	H	0.133
8	H	0.107
9	H	0.107
10	H	0.110
11	H	0.108
12	H	0.108

	x	y	z	Total
	4.000	-0.008	0.000	4.000
CHELPG
AIM
ESP

	x	y	z
x	9.543	-0.396	0.000
y	-0.396	6.122	0.000
z	0.000	0.000	5.713

<r²>	161.744
(<r²>)^1/2	12.718

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)