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	hartrees
Energy at 0K	-211.294099
Energy at 298.15K	-211.301437
HF Energy	-211.294099
Nuclear repulsion energy	154.456331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2998	17.33
2	A'	3091	2944	17.13
3	A'	3081	2934	0.44
4	A'	3061	2915	15.48
5	A'	2427	2311	10.75
6	A'	1511	1439	5.95
7	A'	1496	1425	1.22
8	A'	1472	1402	2.88
9	A'	1417	1350	2.17
10	A'	1389	1323	2.50
11	A'	1302	1240	2.13
12	A'	1124	1070	2.92
13	A'	1071	1020	0.11
14	A'	975	929	1.74
15	A'	892	849	1.76
16	A'	550	524	0.94
17	A'	354	338	0.12
18	A'	172	163	6.20
19	A"	3151	3001	32.85
20	A"	3135	2986	0.72
21	A"	3119	2971	0.06
22	A"	1499	1428	7.55
23	A"	1325	1262	0.02
24	A"	1262	1202	0.07
25	A"	1134	1080	0.34
26	A"	877	836	0.10
27	A"	750	714	3.61
28	A"	409	389	0.67
29	A"	247	235	0.00
30	A"	105	100	4.29

Atom	x (Å)	y (Å)	z (Å)
N1	-2.599	0.362	0.000
C2	-1.456	0.490	0.000
C3	0.000	0.632	0.000
C4	0.717	-0.724	0.000
C5	2.231	-0.545	0.000
H6	0.289	1.215	0.880
H7	0.289	1.215	-0.880
H8	0.400	-1.294	0.878
H9	0.400	-1.294	-0.878
H10	2.739	-1.512	0.000
H11	2.560	0.008	0.884
H12	2.560	0.008	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1499	2.6129	3.4894	4.9146	3.1369	3.1369	3.5367	3.5367	5.6575	5.2465	5.2465
C2	1.1499		1.4630	2.4894	3.8300	2.0843	2.0843	2.7202	2.7202	4.6485	4.1408	4.1408
C3	2.6129	1.4630		1.5338	2.5228	1.0944	1.0944	2.1540	2.1540	3.4783	2.7796	2.7796
C4	3.4894	2.4894	1.5338		1.5245	2.1720	2.1720	1.0935	1.0935	2.1701	2.1714	2.1714
C5	4.9146	3.8300	2.5228	1.5245		2.7653	2.7653	2.1640	2.1640	1.0917	1.0938	1.0938
H6	3.1369	2.0843	1.0944	2.1720	2.7653		1.7598	2.5115	3.0654	3.7703	2.5723	3.1190
H7	3.1369	2.0843	1.0944	2.1720	2.7653	1.7598		3.0654	2.5115	3.7703	3.1190	2.5723
H8	3.5367	2.7202	2.1540	1.0935	2.1640	2.5115	3.0654		1.7555	2.5078	2.5223	3.0767
H9	3.5367	2.7202	2.1540	1.0935	2.1640	3.0654	2.5115	1.7555		2.5078	3.0767	2.5223
H10	5.6575	4.6485	3.4783	2.1701	1.0917	3.7703	3.7703	2.5078	2.5078		1.7675	1.7675
H11	5.2465	4.1408	2.7796	2.1714	1.0938	2.5723	3.1190	2.5223	3.0767	1.7675		1.7680
H12	5.2465	4.1408	2.7796	2.1714	1.0938	3.1190	2.5723	3.0767	2.5223	1.7675	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.172	C2	C3	C4	112.315
C2	C3	H6	108.312	C2	C3	H7	108.312
C3	C4	C5	111.151	C3	C4	H8	108.982
C3	C4	H9	108.982	C4	C3	H6	110.344
C4	C3	H7	110.344	C4	C5	H10	111.010
C4	C5	H11	110.989	C4	C5	H12	110.989
C5	C4	H8	110.416	C5	C4	H9	110.416
H6	C3	H7	107.037	H8	C4	H9	106.776
H10	C5	H11	107.938	H10	C5	H12	107.938
H11	C5	H12	107.837

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/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	-0.262
2	C	0.205
3	C	-0.352
4	C	-0.216
5	C	-0.417
6	H	0.171
7	H	0.171
8	H	0.143
9	H	0.143
10	H	0.144
11	H	0.136
12	H	0.136

	x	y	z	Total
	4.036	0.076	0.000	4.037
CHELPG
AIM
ESP

	x	y	z
x	8.956	-0.247	0.000
y	-0.247	5.936	0.000
z	0.000	0.000	5.610

<r²>	158.151
(<r²>)^1/2	12.576

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)