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	hartrees
Energy at 0K	-210.941132
Energy at 298.15K	-210.948409
HF Energy	-210.063949
Nuclear repulsion energy	154.260664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2981	29.90
2	A'	3090	2928	23.31
3	A'	3081	2920	3.04
4	A'	3061	2901	21.39
5	A'	2365	2241	1.76
6	A'	1535	1454	6.47
7	A'	1520	1440	1.03
8	A'	1505	1426	2.80
9	A'	1454	1378	1.78
10	A'	1434	1359	1.84
11	A'	1336	1266	2.39
12	A'	1143	1083	1.00
13	A'	1077	1021	0.09
14	A'	970	919	2.01
15	A'	896	849	1.65
16	A'	528	501	0.64
17	A'	348	330	0.09
18	A'	164	155	6.18
19	A"	3147	2981	49.38
20	A"	3131	2966	5.25
21	A"	3114	2951	0.15
22	A"	1526	1446	6.94
23	A"	1351	1280	0.14
24	A"	1287	1219	0.02
25	A"	1154	1093	0.01
26	A"	896	849	0.11
27	A"	758	718	1.38
28	A"	374	355	0.40
29	A"	237	224	0.00
30	A"	95	90	4.21

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.347	0.000
C2	-1.460	0.489	0.000
C3	0.000	0.636	0.000
C4	0.722	-0.717	0.000
C5	2.237	-0.542	0.000
H6	0.284	1.217	0.880
H7	0.284	1.217	-0.880
H8	0.408	-1.285	0.878
H9	0.408	-1.285	-0.878
H10	2.740	-1.509	0.000
H11	2.566	0.009	0.884
H12	2.566	0.009	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1554	2.6227	3.4939	4.9244	3.1443	3.1443	3.5383	3.5383	5.6593	5.2588	5.2588
C2	1.1554		1.4675	2.4928	3.8382	2.0844	2.0844	2.7218	2.7218	4.6512	4.1503	4.1503
C3	2.6227	1.4675		1.5334	2.5282	1.0918	1.0918	2.1515	2.1515	3.4799	2.7860	2.7860
C4	3.4939	2.4928	1.5334		1.5255	2.1691	2.1691	1.0917	1.0917	2.1682	2.1704	2.1704
C5	4.9244	3.8382	2.5282	1.5255		2.7717	2.7717	2.1608	2.1608	1.0905	1.0922	1.0922
H6	3.1443	2.0844	1.0918	2.1691	2.7717		1.7599	2.5053	3.0603	3.7734	2.5826	3.1276
H7	3.1443	2.0844	1.0918	2.1691	2.7717	1.7599		3.0603	2.5053	3.7734	3.1276	2.5826
H8	3.5383	2.7218	2.1515	1.0917	2.1608	2.5053	3.0603		1.7552	2.5016	2.5166	3.0719
H9	3.5383	2.7218	2.1515	1.0917	2.1608	3.0603	2.5053	1.7552		2.5016	3.0719	2.5166
H10	5.6593	4.6512	3.4799	2.1682	1.0905	3.7734	3.7734	2.5016	2.5016		1.7652	1.7652
H11	5.2588	4.1503	2.7860	2.1704	1.0922	2.5826	3.1276	2.5166	3.0719	1.7652		1.7680
H12	5.2588	4.1503	2.7860	2.1704	1.0922	3.1276	2.5826	3.0719	2.5166	1.7652	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.651	C2	C3	C4	112.324
C2	C3	H6	108.174	C2	C3	H7	108.174
C3	C4	C5	111.487	C3	C4	H8	108.922
C3	C4	H9	108.922	C4	C3	H6	110.301
C4	C3	H7	110.301	C4	C5	H10	110.864
C4	C5	H11	110.936	C4	C5	H12	110.936
C5	C4	H8	110.195	C5	C4	H9	110.195
H6	C3	H7	107.407	H8	C4	H9	107.001
H10	C5	H11	107.950	H10	C5	H12	107.950
H11	C5	H12	108.077

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)