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	hartrees
Energy at 0K	-211.038960
Energy at 298.15K	-211.046234
HF Energy	-210.069658
Nuclear repulsion energy	155.015922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3010	17.54
2	A'	3098	2947	18.37
3	A'	3087	2937	0.39
4	A'	3078	2929	15.04
5	A'	2226	2118	0.83
6	A'	1528	1454	7.87
7	A'	1515	1442	1.57
8	A'	1486	1413	3.18
9	A'	1428	1359	2.84
10	A'	1399	1331	2.12
11	A'	1309	1246	1.55
12	A'	1134	1079	2.30
13	A'	1086	1033	0.19
14	A'	987	939	1.43
15	A'	896	853	1.66
16	A'	527	501	0.48
17	A'	349	332	0.03
18	A'	163	155	6.30
19	A"	3156	3002	30.43
20	A"	3140	2987	0.01
21	A"	3123	2971	0.03
22	A"	1529	1454	8.12
23	A"	1347	1281	0.03
24	A"	1280	1218	0.02
25	A"	1142	1086	0.05
26	A"	880	837	0.18
27	A"	737	701	3.08
28	A"	378	359	0.50
29	A"	242	230	0.00
30	A"	94	89	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.598	0.337	0.000
C2	-1.441	0.484	0.000
C3	0.000	0.629	0.000
C4	0.717	-0.715	0.000
C5	2.220	-0.527	0.000
H6	0.292	1.206	0.876
H7	0.292	1.206	-0.876
H8	0.405	-1.282	0.875
H9	0.405	-1.282	-0.875
H10	2.733	-1.485	0.000
H11	2.542	0.026	0.880
H12	2.542	0.026	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1659	2.6143	3.4777	4.8952	3.1423	3.1423	3.5220	3.5220	5.6341	5.2242	5.2242
C2	1.1659		1.4486	2.4690	3.7989	2.0720	2.0720	2.7008	2.7008	4.6159	4.1053	4.1053
C3	2.6143	1.4486		1.5232	2.5033	1.0889	1.0889	2.1406	2.1406	3.4554	2.7569	2.7569
C4	3.4777	2.4690	1.5232		1.5153	2.1534	2.1534	1.0882	1.0882	2.1586	2.1578	2.1578
C5	4.8952	3.7989	2.5033	1.5153		2.7365	2.7365	2.1521	2.1521	1.0864	1.0882	1.0882
H6	3.1423	2.0720	1.0889	2.1534	2.7365		1.7527	2.4905	3.0444	3.7371	2.5405	3.0884
H7	3.1423	2.0720	1.0889	2.1534	2.7365	1.7527		3.0444	2.4905	3.7371	3.0884	2.5405
H8	3.5220	2.7008	2.1406	1.0882	2.1521	2.4905	3.0444		1.7492	2.4957	2.5063	3.0593
H9	3.5220	2.7008	2.1406	1.0882	2.1521	3.0444	2.4905	1.7492		2.4957	3.0593	2.5063
H10	5.6341	4.6159	3.4554	2.1586	1.0864	3.7371	3.7371	2.4957	2.4957		1.7591	1.7591
H11	5.2242	4.1053	2.7569	2.1578	1.0882	2.5405	3.0884	2.5063	3.0593	1.7591		1.7598
H12	5.2242	4.1053	2.7569	2.1578	1.0882	3.0884	2.5405	3.0593	2.5063	1.7591	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.485	C2	C3	C4	112.340
C2	C3	H6	108.649	C2	C3	H7	108.649
C3	C4	C5	110.950	C3	C4	H8	108.975
C3	C4	H9	108.975	C4	C3	H6	109.939
C4	C3	H7	109.939	C4	C5	H10	111.056
C4	C5	H11	110.889	C4	C5	H12	110.889
C5	C4	H8	110.434	C5	C4	H9	110.434
H6	C3	H7	107.177	H8	C4	H9	106.972
H10	C5	H11	107.978	H10	C5	H12	107.978
H11	C5	H12	107.919

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)