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	hartrees
Energy at 0K	-209.309875
Energy at 298.15K	-209.317295
HF Energy	-208.824468
Nuclear repulsion energy	152.384713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3007	21.87
2	A'	3105	2954	16.39
3	A'	3089	2939	1.60
4	A'	3083	2933	13.86
5	A'	2145	2041	3.05
6	A'	1605	1527	6.04
7	A'	1591	1514	2.67
8	A'	1573	1496	3.82
9	A'	1497	1424	4.17
10	A'	1432	1362	2.01
11	A'	1376	1309	0.38
12	A'	1153	1096	5.12
13	A'	1034	984	0.06
14	A'	941	895	1.78
15	A'	887	844	2.50
16	A'	548	521	1.61
17	A'	363	345	0.05
18	A'	181	172	3.85
19	A"	3166	3012	39.05
20	A"	3144	2991	0.15
21	A"	3128	2976	0.56
22	A"	1603	1525	8.59
23	A"	1395	1327	0.01
24	A"	1338	1273	0.01
25	A"	1203	1144	0.14
26	A"	933	888	0.38
27	A"	774	737	4.46
28	A"	428	408	0.01
29	A"	250	238	0.02
30	A"	106	101	3.09

Atom	x (Å)	y (Å)	z (Å)
N1	-2.648	0.366	0.000
C2	-1.467	0.495	0.000
C3	0.000	0.641	0.000
C4	0.728	-0.737	0.000
C5	2.265	-0.546	0.000
H6	0.305	1.212	0.886
H7	0.305	1.212	-0.886
H8	0.418	-1.303	0.885
H9	0.418	-1.303	-0.885
H10	2.772	-1.516	0.000
H11	2.581	0.010	0.889
H12	2.581	0.010	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1878	2.6618	3.5508	4.9960	3.1963	3.1963	3.6013	3.6013	5.7370	5.3157	5.3157
C2	1.1878		1.4740	2.5167	3.8739	2.1063	2.1063	2.7518	2.7518	4.6918	4.1727	4.1727
C3	2.6618	1.4740		1.5580	2.5566	1.0973	1.0973	2.1766	2.1766	3.5121	2.8018	2.8018
C4	3.5508	2.5167	1.5580		1.5489	2.1823	2.1823	1.0954	1.0954	2.1878	2.1876	2.1876
C5	4.9960	3.8739	2.5566	1.5489		2.7777	2.7777	2.1831	2.1831	1.0948	1.0957	1.0957
H6	3.1963	2.1063	1.0973	2.1823	2.7777		1.7719	2.5178	3.0784	3.7834	2.5740	3.1268
H7	3.1963	2.1063	1.0973	2.1823	2.7777	1.7719		3.0784	2.5178	3.7834	3.1268	2.5740
H8	3.6013	2.7518	2.1766	1.0954	2.1831	2.5178	3.0784		1.7706	2.5236	2.5306	3.0908
H9	3.6013	2.7518	2.1766	1.0954	2.1831	3.0784	2.5178	1.7706		2.5236	3.0908	2.5306
H10	5.7370	4.6918	3.5121	2.1878	1.0948	3.7834	3.7834	2.5236	2.5236		1.7769	1.7769
H11	5.3157	4.1727	2.8018	2.1876	1.0957	2.5740	3.1268	2.5306	3.0908	1.7769		1.7785
H12	5.3157	4.1727	2.8018	2.1876	1.0957	3.1268	2.5740	3.0908	2.5306	1.7769	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.406	C2	C3	C4	112.181
C2	C3	H6	109.127	C2	C3	H7	109.127
C3	C4	C5	110.747	C3	C4	H8	108.979
C3	C4	H9	108.979	C4	C3	H6	109.310
C4	C3	H7	109.310	C4	C5	H10	110.518
C4	C5	H11	110.452	C4	C5	H12	110.452
C5	C4	H8	110.119	C5	C4	H9	110.119
H6	C3	H7	107.680	H8	C4	H9	107.834
H10	C5	H11	108.422	H10	C5	H12	108.422
H11	C5	H12	108.505

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)