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	hartrees
Energy at 0K	-211.162223
Energy at 298.15K	-211.169516
HF Energy	-210.920679
Nuclear repulsion energy	153.369023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3019	23.70
2	A'	3078	2950	24.53
3	A'	3069	2942	1.01
4	A'	3059	2932	21.35
5	A'	2293	2198	2.61
6	A'	1499	1437	5.30
7	A'	1485	1423	0.88
8	A'	1462	1402	3.03
9	A'	1417	1358	1.29
10	A'	1391	1333	2.59
11	A'	1301	1247	4.09
12	A'	1122	1076	1.66
13	A'	1071	1026	0.16
14	A'	971	931	1.73
15	A'	889	852	1.77
16	A'	528	506	0.84
17	A'	348	334	0.04
18	A'	165	159	5.13
19	A"	3143	3012	46.68
20	A"	3124	2994	0.52
21	A"	3107	2978	0.00
22	A"	1490	1428	7.29
23	A"	1328	1273	0.03
24	A"	1260	1208	0.00
25	A"	1128	1081	0.09
26	A"	875	839	0.22
27	A"	753	722	3.24
28	A"	384	368	0.19
29	A"	254	243	0.02
30	A"	102	98	3.67

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.363	0.000
C2	-1.462	0.493	0.000
C3	0.000	0.633	0.000
C4	0.727	-0.723	0.000
C5	2.245	-0.549	0.000
H6	0.289	1.223	0.885
H7	0.289	1.223	-0.885
H8	0.409	-1.299	0.883
H9	0.409	-1.299	-0.883
H10	2.752	-1.525	0.000
H11	2.583	0.005	0.890
H12	2.583	0.005	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1699	2.6382	3.5230	4.9537	3.1640	3.1640	3.5697	3.5697	5.6982	5.2946	5.2946
C2	1.1699		1.4684	2.5039	3.8501	2.0931	2.0931	2.7370	2.7370	4.6720	4.1698	4.1698
C3	2.6382	1.4684		1.5380	2.5366	1.1021	1.1021	2.1630	2.1630	3.4967	2.8026	2.8026
C4	3.5230	2.5039	1.5380		1.5274	2.1816	2.1816	1.1016	1.1016	2.1779	2.1830	2.1830
C5	4.9537	3.8501	2.5366	1.5274		2.7830	2.7830	2.1710	2.1710	1.0996	1.1016	1.1016
H6	3.1640	2.0931	1.1021	2.1816	2.7830		1.7694	2.5247	3.0821	3.7941	2.5963	3.1447
H7	3.1640	2.0931	1.1021	2.1816	2.7830	1.7694		3.0821	2.5247	3.7941	3.1447	2.5963
H8	3.5697	2.7370	2.1630	1.1016	2.1710	2.5247	3.0821		1.7660	2.5144	2.5356	3.0938
H9	3.5697	2.7370	2.1630	1.1016	2.1710	3.0821	2.5247	1.7660		2.5144	3.0938	2.5356
H10	5.6982	4.6720	3.4967	2.1779	1.0996	3.7941	3.7941	2.5144	2.5144		1.7781	1.7781
H11	5.2946	4.1698	2.8026	2.1830	1.1016	2.5963	3.1447	2.5356	3.0938	1.7781		1.7793
H12	5.2946	4.1698	2.8026	2.1830	1.1016	3.1447	2.5963	3.0938	2.5356	1.7781	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.066	C2	C3	C4	112.765
C2	C3	H6	108.186	C2	C3	H7	108.186
C3	C4	C5	111.680	C3	C4	H8	108.934
C3	C4	H9	108.934	C4	C3	H6	110.351
C4	C3	H7	110.351	C4	C5	H10	110.954
C4	C5	H11	111.236	C4	C5	H12	111.236
C5	C4	H8	110.288	C5	C4	H9	110.288
H6	C3	H7	106.787	H8	C4	H9	106.567
H10	C5	H11	107.762	H10	C5	H12	107.762
H11	C5	H12	107.728

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)