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	hartrees
Energy at 0K	-210.697015
Energy at 298.15K	-210.704315
HF Energy	-209.995847
Nuclear repulsion energy	153.863177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2992	23.19
2	A'	3120	2929	21.66
3	A'	3111	2920	0.08
4	A'	3101	2911	17.02
5	A'	2447	2297	4.14
6	A'	1569	1473	7.00
7	A'	1555	1460	1.66
8	A'	1538	1444	3.15
9	A'	1480	1389	3.22
10	A'	1448	1359	2.00
11	A'	1348	1265	1.09
12	A'	1155	1084	2.87
13	A'	1096	1029	0.01
14	A'	991	930	2.80
15	A'	909	854	2.22
16	A'	531	499	0.89
17	A'	354	332	0.10
18	A'	166	156	6.44
19	A"	3182	2987	44.73
20	A"	3165	2970	0.46
21	A"	3148	2955	0.00
22	A"	1560	1464	8.78
23	A"	1369	1285	0.03
24	A"	1304	1224	0.04
25	A"	1170	1098	0.14
26	A"	905	849	0.14
27	A"	764	717	3.60
28	A"	379	355	0.62
29	A"	247	232	0.01
30	A"	100	94	4.28

Atom	x (Å)	y (Å)	z (Å)
N1	-2.615	0.351	0.000
C2	-1.464	0.487	0.000
C3	0.000	0.635	0.000
C4	0.725	-0.719	0.000
C5	2.242	-0.541	0.000
H6	0.286	1.221	0.881
H7	0.286	1.221	-0.881
H8	0.411	-1.292	0.879
H9	0.411	-1.292	-0.879
H10	2.747	-1.511	0.000
H11	2.573	0.011	0.886
H12	2.573	0.011	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1595	2.6306	3.5070	4.9381	3.1545	3.1545	3.5531	3.5531	5.6758	5.2744	5.2744
C2	1.1595		1.4711	2.4985	3.8453	2.0920	2.0920	2.7290	2.7290	4.6601	4.1602	4.1602
C3	2.6306	1.4711		1.5361	2.5316	1.0956	1.0956	2.1575	2.1575	3.4858	2.7921	2.7921
C4	3.5070	2.4985	1.5361		1.5275	2.1752	2.1752	1.0951	1.0951	2.1715	2.1760	2.1760
C5	4.9381	3.8453	2.5316	1.5275		2.7756	2.7756	2.1657	2.1657	1.0935	1.0950	1.0950
H6	3.1545	2.0920	1.0956	2.1752	2.7756		1.7611	2.5160	3.0701	3.7806	2.5874	3.1327
H7	3.1545	2.0920	1.0956	2.1752	2.7756	1.7611		3.0701	2.5160	3.7806	3.1327	2.5874
H8	3.5531	2.7290	2.1575	1.0951	2.1657	2.5160	3.0701		1.7576	2.5057	2.5251	3.0805
H9	3.5531	2.7290	2.1575	1.0951	2.1657	3.0701	2.5160	1.7576		2.5057	3.0805	2.5251
H10	5.6758	4.6601	3.4858	2.1715	1.0935	3.7806	3.7806	2.5057	2.5057		1.7695	1.7695
H11	5.2744	4.1602	2.7921	2.1760	1.0950	2.5874	3.1327	2.5251	3.0805	1.7695		1.7714
H12	5.2744	4.1602	2.7921	2.1760	1.0950	3.1327	2.5874	3.0805	2.5251	1.7695	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.062	C2	C3	C4	112.351
C2	C3	H6	108.296	C2	C3	H7	108.296
C3	C4	C5	111.452	C3	C4	H8	109.016
C3	C4	H9	109.016	C4	C3	H6	110.372
C4	C3	H7	110.372	C4	C5	H10	110.799
C4	C5	H11	111.066	C4	C5	H12	111.066
C5	C4	H8	110.245	C5	C4	H9	110.245
H6	C3	H7	106.972	H8	C4	H9	106.739
H10	C5	H11	107.904	H10	C5	H12	107.904
H11	C5	H12	107.965

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)