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	hartrees
Energy at 0K	-211.326250
Energy at 298.15K	-211.333550
HF Energy	-211.326250
Nuclear repulsion energy	154.130205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2999	24.08
2	A'	3096	2936	22.57
3	A'	3081	2921	1.62
4	A'	3076	2917	19.83
5	A'	2400	2276	11.84
6	A'	1540	1460	7.11
7	A'	1526	1447	1.66
8	A'	1500	1422	3.65
9	A'	1449	1374	3.18
10	A'	1411	1338	2.70
11	A'	1322	1254	1.32
12	A'	1134	1075	4.33
13	A'	1075	1019	0.13
14	A'	982	931	1.86
15	A'	898	852	2.26
16	A'	540	512	1.03
17	A'	351	333	0.08
18	A'	167	159	6.18
19	A"	3158	2995	45.75
20	A"	3137	2975	0.07
21	A"	3119	2958	0.30
22	A"	1534	1455	9.52
23	A"	1347	1278	0.01
24	A"	1279	1213	0.04
25	A"	1145	1086	0.43
26	A"	887	841	0.14
27	A"	754	715	5.08
28	A"	398	378	0.46
29	A"	251	238	0.01
30	A"	101	96	4.28

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.380	0.000
C2	-1.455	0.499	0.000
C3	0.000	0.630	0.000
C4	0.719	-0.726	0.000
C5	2.233	-0.559	0.000
H6	0.292	1.215	0.879
H7	0.292	1.215	-0.879
H8	0.401	-1.298	0.878
H9	0.401	-1.298	-0.878
H10	2.732	-1.532	0.000
H11	2.574	-0.011	0.885
H12	2.574	-0.011	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1585	2.6191	3.5052	4.9306	3.1427	3.1427	3.5548	3.5548	5.6709	5.2701	5.2701
C2	1.1585		1.4607	2.4949	3.8366	2.0829	2.0829	2.7281	2.7281	4.6529	4.1556	4.1556
C3	2.6191	1.4607		1.5351	2.5301	1.0960	1.0960	2.1562	2.1562	3.4839	2.7958	2.7958
C4	3.5052	2.4949	1.5351		1.5235	2.1737	2.1737	1.0946	1.0946	2.1681	2.1757	2.1757
C5	4.9306	3.8366	2.5301	1.5235		2.7731	2.7731	2.1616	2.1616	1.0933	1.0949	1.0949
H6	3.1427	2.0829	1.0960	2.1737	2.7731		1.7588	2.5157	3.0686	3.7780	2.5901	3.1337
H7	3.1427	2.0829	1.0960	2.1737	2.7731	1.7588		3.0686	2.5157	3.7780	3.1337	2.5901
H8	3.5548	2.7281	2.1562	1.0946	2.1616	2.5157	3.0686		1.7555	2.5011	2.5249	3.0791
H9	3.5548	2.7281	2.1562	1.0946	2.1616	3.0686	2.5157	1.7555		2.5011	3.0791	2.5249
H10	5.6709	4.6529	3.4839	2.1681	1.0933	3.7780	3.7780	2.5011	2.5011		1.7669	1.7669
H11	5.2701	4.1556	2.7958	2.1757	1.0949	2.5901	3.1337	2.5249	3.0791	1.7669		1.7692
H12	5.2701	4.1556	2.7958	2.1757	1.0949	3.1337	2.5901	3.0791	2.5249	1.7669	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.297	C2	C3	C4	112.756
C2	C3	H6	108.273	C2	C3	H7	108.273
C3	C4	C5	111.626	C3	C4	H8	109.006
C3	C4	H9	109.006	C4	C3	H6	110.303
C4	C3	H7	110.303	C4	C5	H10	110.818
C4	C5	H11	111.336	C4	C5	H12	111.336
C5	C4	H8	110.223	C5	C4	H9	110.223
H6	C3	H7	106.719	H8	C4	H9	106.616
H10	C5	H11	107.697	H10	C5	H12	107.697
H11	C5	H12	107.787

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/6-31G*

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	-0.489
2	C	0.366
3	C	-0.400
4	C	-0.327
5	C	-0.525
6	H	0.222
7	H	0.222
8	H	0.193
9	H	0.193
10	H	0.188
11	H	0.177
12	H	0.177

	x	y	z	Total
	4.099	0.060	0.000	4.100
CHELPG
AIM
ESP

	x	y	z
x	8.817	-0.242	0.000
y	-0.242	5.601	0.000
z	0.000	0.000	5.298

<r²>	158.878
(<r²>)^1/2	12.605

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)