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	hartrees
Energy at 0K	-210.836136
Energy at 298.15K	-210.843426
HF Energy	-210.016878
Nuclear repulsion energy	154.062732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3028	13.48
2	A'	3126	2952	14.63
3	A'	3112	2939	0.22
4	A'	3106	2934	12.14
5	A'	2217	2094	0.01
6	A'	1536	1451	5.64
7	A'	1521	1437	1.38
8	A'	1495	1412	2.89
9	A'	1435	1356	2.31
10	A'	1399	1321	2.08
11	A'	1311	1239	1.72
12	A'	1133	1070	3.12
13	A'	1082	1022	0.09
14	A'	976	922	1.53
15	A'	895	845	1.84
16	A'	528	498	0.67
17	A'	347	327	0.10
18	A'	163	154	5.90
19	A"	3202	3024	24.15
20	A"	3181	3004	0.85
21	A"	3162	2986	0.00
22	A"	1530	1446	7.67
23	A"	1344	1269	0.01
24	A"	1275	1204	0.01
25	A"	1140	1077	0.21
26	A"	881	832	0.17
27	A"	752	710	3.96
28	A"	384	363	0.65
29	A"	252	238	0.01
30	A"	101	96	4.04

Atom	x (Å)	y (Å)	z (Å)
N1	-2.615	0.331	0.000
C2	-1.451	0.482	0.000
C3	0.000	0.638	0.000
C4	0.722	-0.715	0.000
C5	2.236	-0.529	0.000
H6	0.289	1.221	0.879
H7	0.289	1.221	-0.879
H8	0.408	-1.286	0.877
H9	0.408	-1.286	-0.877
H10	2.747	-1.492	0.000
H11	2.563	0.024	0.883
H12	2.563	0.024	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1735	2.6331	3.4978	4.9266	3.1616	3.1616	3.5392	3.5392	5.6641	5.2614	5.2614
C2	1.1735		1.4597	2.4818	3.8233	2.0846	2.0846	2.7117	2.7117	4.6398	4.1353	4.1353
C3	2.6331	1.4597		1.5342	2.5221	1.0933	1.0933	2.1534	2.1534	3.4765	2.7790	2.7790
C4	3.4978	2.4818	1.5342		1.5248	2.1701	2.1701	1.0922	1.0922	2.1690	2.1707	2.1707
C5	4.9266	3.8233	2.5221	1.5248		2.7615	2.7615	2.1634	2.1634	1.0903	1.0917	1.0917
H6	3.1616	2.0846	1.0933	2.1701	2.7615		1.7579	2.5093	3.0627	3.7653	2.5696	3.1154
H7	3.1616	2.0846	1.0933	2.1701	2.7615	1.7579		3.0627	2.5093	3.7653	3.1154	2.5696
H8	3.5392	2.7117	2.1534	1.0922	2.1634	2.5093	3.0627		1.7540	2.5066	2.5210	3.0743
H9	3.5392	2.7117	2.1534	1.0922	2.1634	3.0627	2.5093	1.7540		2.5066	3.0743	2.5210
H10	5.6641	4.6398	3.4765	2.1690	1.0903	3.7653	3.7653	2.5066	2.5066		1.7639	1.7639
H11	5.2614	4.1353	2.7790	2.1707	1.0917	2.5696	3.1154	2.5210	3.0743	1.7639		1.7652
H12	5.2614	4.1353	2.7790	2.1707	1.0917	3.1154	2.5696	3.0743	2.5210	1.7639	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.740	C2	C3	C4	111.956
C2	C3	H6	108.628	C2	C3	H7	108.628
C3	C4	C5	111.076	C3	C4	H8	108.987
C3	C4	H9	108.987	C4	C3	H6	110.233
C4	C3	H7	110.233	C4	C5	H10	110.987
C4	C5	H11	111.040	C4	C5	H12	111.040
C5	C4	H8	110.425	C5	C4	H9	110.425
H6	C3	H7	107.016	H8	C4	H9	106.828
H10	C5	H11	107.873	H10	C5	H12	107.873
H11	C5	H12	107.884

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)