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	hartrees
Energy at 0K	-211.039912
Energy at 298.15K	-211.047292
HF Energy	-210.070933
Nuclear repulsion energy	155.164759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	2954	22.64
2	A'	3123	2912	19.10
3	A'	3113	2904	0.19
4	A'	3096	2887	16.69
5	A'	2453	2287	6.68
6	A'	1544	1440	7.74
7	A'	1528	1425	1.10
8	A'	1507	1406	3.16
9	A'	1448	1350	2.66
10	A'	1426	1330	2.09
11	A'	1332	1243	1.80
12	A'	1145	1068	1.87
13	A'	1089	1016	0.09
14	A'	988	922	2.03
15	A'	903	842	1.70
16	A'	544	507	0.62
17	A'	351	327	0.11
18	A'	168	157	6.44
19	A"	3162	2949	37.77
20	A"	3146	2934	1.90
21	A"	3129	2918	0.02
22	A"	1536	1433	7.87
23	A"	1361	1269	0.02
24	A"	1290	1203	0.02
25	A"	1154	1076	0.04
26	A"	890	830	0.15
27	A"	758	707	2.92
28	A"	398	371	0.58
29	A"	257	240	0.01
30	A"	104	97	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	-2.590	0.363	0.000
C2	-1.452	0.488	0.000
C3	0.000	0.628	0.000
C4	0.716	-0.720	0.000
C5	2.224	-0.544	0.000
H6	0.284	1.205	0.874
H7	0.284	1.205	-0.874
H8	0.403	-1.286	0.871
H9	0.403	-1.286	-0.871
H10	2.728	-1.504	0.000
H11	2.550	0.006	0.878
H12	2.550	0.006	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1454	2.6037	3.4789	4.8988	3.1203	3.1203	3.5268	3.5268	5.6359	5.2273	5.2273
C2	1.1454		1.4583	2.4816	3.8178	2.0716	2.0716	2.7107	2.7107	4.6297	4.1256	4.1256
C3	2.6037	1.4583		1.5263	2.5137	1.0854	1.0854	2.1409	2.1409	3.4616	2.7681	2.7681
C4	3.4789	2.4816	1.5263		1.5185	2.1582	2.1582	1.0848	1.0848	2.1590	2.1597	2.1597
C5	4.8988	3.8178	2.5137	1.5185		2.7541	2.7541	2.1505	2.1505	1.0840	1.0860	1.0860
H6	3.1203	2.0716	1.0854	2.1582	2.7541		1.7479	2.4938	3.0440	3.7512	2.5639	3.1053
H7	3.1203	2.0716	1.0854	2.1582	2.7541	1.7479		3.0440	2.4938	3.7512	3.1053	2.5639
H8	3.5268	2.7107	2.1409	1.0848	2.1505	2.4938	3.0440		1.7429	2.4919	2.5057	3.0559
H9	3.5268	2.7107	2.1409	1.0848	2.1505	3.0440	2.4938	1.7429		2.4919	3.0559	2.5057
H10	5.6359	4.6297	3.4616	2.1590	1.0840	3.7512	3.7512	2.4919	2.4919		1.7552	1.7552
H11	5.2273	4.1256	2.7681	2.1597	1.0860	2.5639	3.1053	2.5057	3.0559	1.7552		1.7558
H12	5.2273	4.1256	2.7681	2.1597	1.0860	3.1053	2.5639	3.0559	2.5057	1.7552	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.199	C2	C3	C4	112.480
C2	C3	H6	108.159	C2	C3	H7	108.159
C3	C4	C5	111.291	C3	C4	H8	108.986
C3	C4	H9	108.986	C4	C3	H6	110.307
C4	C3	H7	110.307	C4	C5	H10	111.016
C4	C5	H11	110.944	C4	C5	H12	110.944
C5	C4	H8	110.283	C5	C4	H9	110.283
H6	C3	H7	107.255	H8	C4	H9	106.898
H10	C5	H11	107.964	H10	C5	H12	107.964
H11	C5	H12	107.873

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3=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: MP3=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)