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	hartrees
Energy at 0K	-211.433230
Energy at 298.15K	-211.440528
HF Energy	-211.433230
Nuclear repulsion energy	153.966116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2997	36.08
2	A'	3050	2947	31.42
3	A'	3037	2935	1.41
4	A'	3030	2928	22.77
5	A'	2359	2280	10.05
6	A'	1525	1474	9.45
7	A'	1510	1460	1.84
8	A'	1488	1438	3.46
9	A'	1434	1385	3.54
10	A'	1395	1348	2.50
11	A'	1318	1274	1.05
12	A'	1119	1081	3.66
13	A'	1045	1010	0.32
14	A'	958	926	1.89
15	A'	884	854	1.84
16	A'	537	519	1.01
17	A'	352	340	0.07
18	A'	169	164	6.09
19	A"	3100	2995	66.23
20	A"	3078	2974	0.25
21	A"	3062	2959	0.67
22	A"	1521	1470	10.25
23	A"	1344	1298	0.01
24	A"	1275	1232	0.08
25	A"	1142	1103	0.22
26	A"	884	854	0.14
27	A"	749	724	3.93
28	A"	395	381	0.33
29	A"	251	242	0.02
30	A"	100	96	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	-2.605	0.404	0.000
C2	-1.457	0.513	0.000
C3	0.000	0.632	0.000
C4	0.714	-0.734	0.000
C5	2.236	-0.580	0.000
H6	0.297	1.216	0.878
H7	0.297	1.216	-0.878
H8	0.393	-1.305	0.876
H9	0.393	-1.305	-0.876
H10	2.726	-1.557	0.000
H11	2.584	-0.037	0.883
H12	2.584	-0.037	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1527	2.6145	3.5083	4.9392	3.1383	3.1383	3.5593	3.5593	5.6795	5.2819	5.2819
C2	1.1527		1.4618	2.5039	3.8512	2.0835	2.0835	2.7373	2.7373	4.6670	4.1731	4.1731
C3	2.6145	1.4618		1.5413	2.5432	1.0952	1.0952	2.1615	2.1615	3.4959	2.8118	2.8118
C4	3.5083	2.5039	1.5413		1.5291	2.1786	2.1786	1.0940	1.0940	2.1734	2.1825	2.1825
C5	4.9392	3.8512	2.5432	1.5291		2.7849	2.7849	2.1654	2.1654	1.0926	1.0943	1.0943
H6	3.1383	2.0835	1.0952	2.1786	2.7849		1.7551	2.5225	3.0721	3.7892	2.6079	3.1467
H7	3.1383	2.0835	1.0952	2.1786	2.7849	1.7551		3.0721	2.5225	3.7892	3.1467	2.6079
H8	3.5593	2.7373	2.1615	1.0940	2.1654	2.5225	3.0721		1.7522	2.5050	2.5320	3.0833
H9	3.5593	2.7373	2.1615	1.0940	2.1654	3.0721	2.5225	1.7522		2.5050	3.0833	2.5320
H10	5.6795	4.6670	3.4959	2.1734	1.0926	3.7892	3.7892	2.5050	2.5050		1.7639	1.7639
H11	5.2819	4.1731	2.8118	2.1825	1.0943	2.6079	3.1467	2.5320	3.0833	1.7639		1.7668
H12	5.2819	4.1731	2.8118	2.1825	1.0943	3.1467	2.6079	3.0833	2.5320	1.7639	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.216	C2	C3	C4	112.948
C2	C3	H6	108.280	C2	C3	H7	108.280
C3	C4	C5	111.851	C3	C4	H8	109.031
C3	C4	H9	109.031	C4	C3	H6	110.297
C4	C3	H7	110.297	C4	C5	H10	110.893
C4	C5	H11	111.520	C4	C5	H12	111.520
C5	C4	H8	110.176	C5	C4	H9	110.176
H6	C3	H7	106.500	H8	C4	H9	106.417
H10	C5	H11	107.524	H10	C5	H12	107.524
H11	C5	H12	107.660

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/6-311G*

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	-0.229
2	C	0.107
3	C	-0.448
4	C	-0.404
5	C	-0.620
6	H	0.250
7	H	0.250
8	H	0.225
9	H	0.225
10	H	0.222
11	H	0.210
12	H	0.210

	x	y	z	Total
	4.075	0.020	0.000	4.075
CHELPG
AIM
ESP

	x	y	z
x	9.303	-0.298	0.000
y	-0.298	6.106	0.000
z	0.000	0.000	5.670

<r²>	160.001
(<r²>)^1/2	12.649

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)