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	hartrees
Energy at 0K	-211.120566
Energy at 298.15K	-211.127695
HF Energy	-211.120566
Nuclear repulsion energy	152.961028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3040	22.82
2	A'	2994	2975	20.72
3	A'	2972	2954	4.16
4	A'	2970	2952	19.78
5	A'	2258	2245	13.22
6	A'	1433	1424	7.63
7	A'	1419	1410	1.24
8	A'	1390	1382	3.93
9	A'	1346	1338	2.87
10	A'	1316	1308	2.66
11	A'	1234	1226	1.78
12	A'	1074	1067	2.61
13	A'	1037	1031	0.41
14	A'	949	943	1.16
15	A'	856	851	2.15
16	A'	513	510	0.84
17	A'	339	337	0.00
18	A'	160	159	5.82
19	A"	3053	3034	42.09
20	A"	3032	3013	0.04
21	A"	3010	2992	0.64
22	A"	1425	1416	7.99
23	A"	1269	1261	0.03
24	A"	1200	1193	0.01
25	A"	1072	1066	0.06
26	A"	836	831	0.22
27	A"	714	710	3.71
28	A"	366	364	0.17
29	A"	239	238	0.02
30	A"	93	93	4.41

Atom	x (Å)	y (Å)	z (Å)
N1	-2.627	0.389	0.000
C2	-1.459	0.507	0.000
C3	0.000	0.631	0.000
C4	0.724	-0.732	0.000
C5	2.246	-0.567	0.000
H6	0.297	1.223	0.889
H7	0.297	1.223	-0.889
H8	0.401	-1.310	0.887
H9	0.401	-1.310	-0.887
H10	2.747	-1.552	0.000
H11	2.592	-0.013	0.894
H12	2.592	-0.013	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1738	2.6382	3.5338	4.9656	3.1679	3.1679	3.5831	3.5831	5.7140	5.3099	5.3099
C2	1.1738		1.4645	2.5104	3.8573	2.0946	2.0946	2.7467	2.7467	4.6832	4.1807	4.1807
C3	2.6382	1.4645		1.5440	2.5453	1.1086	1.1086	2.1711	2.1711	3.5090	2.8162	2.8162
C4	3.5338	2.5104	1.5440		1.5306	2.1904	2.1904	1.1064	1.1064	2.1828	2.1917	2.1917
C5	4.9656	3.8573	2.5453	1.5306		2.7917	2.7917	2.1776	2.1776	1.1051	1.1071	1.1071
H6	3.1679	2.0946	1.1086	2.1904	2.7917		1.7782	2.5350	3.0951	3.8074	2.6068	3.1585
H7	3.1679	2.0946	1.1086	2.1904	2.7917	1.7782		3.0951	2.5350	3.8074	3.1585	2.6068
H8	3.5831	2.7467	2.1711	1.1064	2.1776	2.5350	3.0951		1.7736	2.5203	2.5455	3.1067
H9	3.5831	2.7467	2.1711	1.1064	2.1776	3.0951	2.5350	1.7736		2.5203	3.1067	2.5455
H10	5.7140	4.6832	3.5090	2.1828	1.1051	3.8074	3.8074	2.5203	2.5203		1.7860	1.7860
H11	5.3099	4.1807	2.8162	2.1917	1.1071	2.6068	3.1585	2.5455	3.1067	1.7860		1.7885
H12	5.3099	4.1807	2.8162	2.1917	1.1071	3.1585	2.6068	3.1067	2.5455	1.7860	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.118	C2	C3	C4	113.090
C2	C3	H6	108.186	C2	C3	H7	108.186
C3	C4	C5	111.761	C3	C4	H8	108.881
C3	C4	H9	108.881	C4	C3	H6	110.251
C4	C3	H7	110.251	C4	C5	H10	110.791
C4	C5	H11	111.382	C4	C5	H12	111.382
C5	C4	H8	110.305	C5	C4	H9	110.305
H6	C3	H7	106.639	H8	C4	H9	106.554
H10	C5	H11	107.676	H10	C5	H12	107.676
H11	C5	H12	107.761

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.299
2	C	-0.023
3	C	0.743
4	C	0.779
5	C	0.600
6	H	-0.250
7	H	-0.250
8	H	-0.365
9	H	-0.365
10	H	-0.209
11	H	-0.181
12	H	-0.181

	x	y	z	Total
	4.257	0.007	0.000	4.257
CHELPG
AIM
ESP

	x	y	z
x	11.211	-0.406	0.000
y	-0.406	7.481	0.000
z	0.000	0.000	6.909

<r²>	161.560
(<r²>)^1/2	12.711

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)