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	hartrees
Energy at 0K	-211.009506
Energy at 298.15K	-211.016837
HF Energy	-210.067743
Nuclear repulsion energy	154.948332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3015	17.99
2	A'	3114	2957	18.56
3	A'	3100	2943	0.30
4	A'	3092	2936	15.39
5	A'	2227	2114	0.17
6	A'	1533	1456	7.70
7	A'	1519	1442	1.34
8	A'	1492	1417	3.40
9	A'	1430	1357	3.10
10	A'	1401	1330	1.97
11	A'	1313	1247	1.32
12	A'	1137	1079	2.31
13	A'	1088	1033	0.14
14	A'	983	933	1.48
15	A'	898	853	1.69
16	A'	530	503	0.50
17	A'	347	329	0.03
18	A'	163	155	5.75
19	A"	3167	3007	31.80
20	A"	3148	2989	0.16
21	A"	3129	2971	0.00
22	A"	1529	1452	8.37
23	A"	1349	1281	0.02
24	A"	1277	1213	0.03
25	A"	1140	1083	0.06
26	A"	883	838	0.21
27	A"	756	718	3.10
28	A"	382	362	0.30
29	A"	260	247	0.01
30	A"	105	99	4.16

Atom	x (Å)	y (Å)	z (Å)
N1	-2.602	0.334	0.000
C2	-1.444	0.481	0.000
C3	0.000	0.630	0.000
C4	0.720	-0.713	0.000
C5	2.223	-0.526	0.000
H6	0.287	1.208	0.875
H7	0.287	1.208	-0.875
H8	0.409	-1.280	0.872
H9	0.409	-1.280	-0.872
H10	2.737	-1.481	0.000
H11	2.545	0.027	0.878
H12	2.545	0.027	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1665	2.6184	3.4830	4.9012	3.1423	3.1423	3.5257	3.5257	5.6386	5.2299	5.2299
C2	1.1665		1.4521	2.4721	3.8035	2.0718	2.0718	2.7013	2.7013	4.6185	4.1098	4.1098
C3	2.6184	1.4521		1.5241	2.5058	1.0870	1.0870	2.1393	2.1393	3.4561	2.7587	2.7587
C4	3.4830	2.4721	1.5241		1.5152	2.1551	2.1551	1.0858	1.0858	2.1578	2.1562	2.1562
C5	4.9012	3.8035	2.5058	1.5152		2.7422	2.7422	2.1502	2.1502	1.0843	1.0862	1.0862
H6	3.1423	2.0718	1.0870	2.1551	2.7422		1.7492	2.4913	3.0427	3.7410	2.5478	3.0924
H7	3.1423	2.0718	1.0870	2.1551	2.7422	1.7492		3.0427	2.4913	3.7410	3.0924	2.5478
H8	3.5257	2.7013	2.1393	1.0858	2.1502	2.4913	3.0427		1.7444	2.4940	2.5044	3.0554
H9	3.5257	2.7013	2.1393	1.0858	2.1502	3.0427	2.4913	1.7444		2.4940	3.0554	2.5044
H10	5.6386	4.6185	3.4561	2.1578	1.0843	3.7410	3.7410	2.4940	2.4940		1.7555	1.7555
H11	5.2299	4.1098	2.7587	2.1562	1.0862	2.5478	3.0924	2.5044	3.0554	1.7555		1.7561
H12	5.2299	4.1098	2.7587	2.1562	1.0862	3.0924	2.5478	3.0554	2.5044	1.7555	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.668	C2	C3	C4	112.299
C2	C3	H6	108.505	C2	C3	H7	108.505
C3	C4	C5	111.070	C3	C4	H8	108.951
C3	C4	H9	108.951	C4	C3	H6	110.118
C4	C3	H7	110.118	C4	C5	H10	111.131
C4	C5	H11	110.892	C4	C5	H12	110.892
C5	C4	H8	110.433	C5	C4	H9	110.433
H6	C3	H7	107.138	H8	C4	H9	106.892
H10	C5	H11	107.955	H10	C5	H12	107.955
H11	C5	H12	107.881

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)