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	hartrees
Energy at 0K	-209.267525
Energy at 298.15K	-209.275037
HF Energy	-208.829724
Nuclear repulsion energy	153.404905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2979	25.00
2	A'	3142	2935	16.62
3	A'	3132	2927	1.26
4	A'	3116	2912	15.70
5	A'	2425	2266	1.28
6	A'	1620	1514	7.35
7	A'	1608	1503	2.84
8	A'	1590	1486	4.53
9	A'	1521	1422	4.89
10	A'	1461	1365	2.23
11	A'	1403	1311	0.58
12	A'	1174	1097	5.65
13	A'	1052	983	0.03
14	A'	966	902	3.44
15	A'	909	849	2.80
16	A'	576	538	1.73
17	A'	371	347	0.18
18	A'	188	176	4.68
19	A"	3196	2987	38.79
20	A"	3173	2965	2.52
21	A"	3162	2954	0.91
22	A"	1618	1512	9.22
23	A"	1415	1322	0.02
24	A"	1358	1269	0.00
25	A"	1223	1143	0.15
26	A"	947	885	0.33
27	A"	785	733	4.68
28	A"	455	426	0.01
29	A"	248	232	0.02
30	A"	106	99	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-2.616	0.385	0.000
C2	-1.464	0.503	0.000
C3	0.000	0.640	0.000
C4	0.715	-0.740	0.000
C5	2.250	-0.562	0.000
H6	0.303	1.209	0.883
H7	0.303	1.209	-0.883
H8	0.402	-1.303	0.882
H9	0.402	-1.303	-0.882
H10	2.748	-1.533	0.000
H11	2.573	-0.010	0.886
H12	2.573	-0.010	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1587	2.6285	3.5160	4.9576	3.1589	3.1589	3.5691	3.5691	5.6972	5.2787	5.2787
C2	1.1587		1.4698	2.5083	3.8634	2.0970	2.0970	2.7425	2.7425	4.6784	4.1640	4.1640
C3	2.6285	1.4698		1.5539	2.5508	1.0933	1.0933	2.1708	2.1708	3.5035	2.7975	2.7975
C4	3.5160	2.5083	1.5539		1.5455	2.1788	2.1788	1.0919	1.0919	2.1826	2.1838	2.1838
C5	4.9576	3.8634	2.5508	1.5455		2.7761	2.7761	2.1773	2.1773	1.0916	1.0927	1.0927
H6	3.1589	2.0970	1.0933	2.1788	2.7761		1.7659	2.5135	3.0712	3.7786	2.5763	3.1253
H7	3.1589	2.0970	1.0933	2.1788	2.7761	1.7659		3.0712	2.5135	3.7786	3.1253	2.5763
H8	3.5691	2.7425	2.1708	1.0919	2.1773	2.5135	3.0712		1.7639	2.5169	2.5259	3.0834
H9	3.5691	2.7425	2.1708	1.0919	2.1773	3.0712	2.5135	1.7639		2.5169	3.0834	2.5259
H10	5.6972	4.6784	3.5035	2.1826	1.0916	3.7786	3.7786	2.5169	2.5169		1.7708	1.7708
H11	5.2787	4.1640	2.7975	2.1838	1.0927	2.5763	3.1253	2.5259	3.0834	1.7708		1.7728
H12	5.2787	4.1640	2.7975	2.1838	1.0927	3.1253	2.5763	3.0834	2.5259	1.7708	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.466	C2	C3	C4	112.075
C2	C3	H6	108.913	C2	C3	H7	108.913
C3	C4	C5	110.776	C3	C4	H8	109.019
C3	C4	H9	109.019	C4	C3	H6	109.555
C4	C3	H7	109.555	C4	C5	H10	110.543
C4	C5	H11	110.565	C4	C5	H12	110.565
C5	C4	H8	110.105	C5	C4	H9	110.105
H6	C3	H7	107.726	H8	C4	H9	107.752
H10	C5	H11	108.332	H10	C5	H12	108.332
H11	C5	H12	108.426

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)