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	hartrees
Energy at 0K	-36.716608
Energy at 298.15K	-36.723786
HF Energy	-36.716608
Nuclear repulsion energy	83.580912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2997	44.65
2	A'	3039	2946	36.35
3	A'	3030	2937	0.28
4	A'	3014	2922	29.11
5	A'	2301	2231	9.72
6	A'	1519	1472	7.29
7	A'	1503	1457	1.48
8	A'	1483	1437	3.40
9	A'	1425	1381	1.94
10	A'	1384	1341	2.67
11	A'	1299	1259	3.05
12	A'	1106	1072	2.59
13	A'	1029	997	0.32
14	A'	933	904	2.65
15	A'	868	841	2.13
16	A'	516	501	1.44
17	A'	341	330	0.06
18	A'	162	157	5.72
19	A"	3094	3000	78.14
20	A"	3074	2979	2.52
21	A"	3059	2966	1.31
22	A"	1512	1465	8.46
23	A"	1325	1284	0.05
24	A"	1256	1218	0.07
25	A"	1126	1091	0.01
26	A"	867	841	0.14
27	A"	737	715	3.06
28	A"	372	361	0.04
29	A"	241	234	0.01
30	A"	94	91	4.35

Atom	x (Å)	y (Å)	z (Å)
N1	-2.633	0.380	0.000
C2	-1.475	0.503	0.000
C3	0.000	0.639	0.000
C4	0.727	-0.734	0.000
C5	2.260	-0.563	0.000
H6	0.287	1.226	0.883
H7	0.287	1.226	-0.883
H8	0.410	-1.307	0.881
H9	0.410	-1.307	-0.881
H10	2.759	-1.539	0.000
H11	2.602	-0.013	0.888
H12	2.602	-0.013	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1644	2.6454	3.5394	4.9824	3.1652	3.1652	3.5882	3.5882	5.7231	5.3238	5.3238
C2	1.1644		1.4810	2.5251	3.8835	2.0989	2.0989	2.7568	2.7568	4.7006	4.2040	4.2040
C3	2.6454	1.4810		1.5532	2.5593	1.0985	1.0985	2.1745	2.1745	3.5153	2.8255	2.8255
C4	3.5394	2.5251	1.5532		1.5423	2.1943	2.1943	1.0976	1.0976	2.1860	2.1960	2.1960
C5	4.9824	3.8835	2.5593	1.5423		2.8058	2.8058	2.1801	2.1801	1.0970	1.0985	1.0985
H6	3.1652	2.0989	1.0985	2.1943	2.8058		1.7658	2.5358	3.0889	3.8132	2.6262	3.1673
H7	3.1652	2.0989	1.0985	2.1943	2.8058	1.7658		3.0889	2.5358	3.8132	3.1673	2.6262
H8	3.5882	2.7568	2.1745	1.0976	2.1801	2.5358	3.0889		1.7617	2.5200	2.5455	3.0995
H9	3.5882	2.7568	2.1745	1.0976	2.1801	3.0889	2.5358	1.7617		2.5200	3.0995	2.5455
H10	5.7231	4.7006	3.5153	2.1860	1.0970	3.8132	3.8132	2.5200	2.5200		1.7724	1.7724
H11	5.3238	4.2040	2.8255	2.1960	1.0985	2.6262	3.1673	2.5455	3.0995	1.7724		1.7753
H12	5.3238	4.2040	2.8255	2.1960	1.0985	3.1673	2.6262	3.0995	2.5455	1.7724	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.218	C2	C3	C4	112.631
C2	C3	H6	107.999	C2	C3	H7	107.999
C3	C4	C5	111.535	C3	C4	H8	109.020
C3	C4	H9	109.020	C4	C3	H6	110.510
C4	C3	H7	110.510	C4	C5	H10	110.706
C4	C5	H11	111.410	C4	C5	H12	111.410
C5	C4	H8	110.201	C5	C4	H9	110.201
H6	C3	H7	106.982	H8	C4	H9	106.733
H10	C5	H11	107.666	H10	C5	H12	107.666
H11	C5	H12	107.811

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/CEP-121G*

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	0.022
2	C	-0.174
3	C	-0.303
4	C	-0.270
5	C	-0.525
6	H	0.196
7	H	0.196
8	H	0.174
9	H	0.174
10	H	0.185
11	H	0.162
12	H	0.162

	x	y	z	Total
	4.179	0.050	0.000	4.179
CHELPG
AIM
ESP

	x	y	z
x	9.719	-0.287	0.000
y	-0.287	6.381	0.000
z	0.000	0.000	5.987

<r²>	129.406
(<r²>)^1/2	11.376

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)