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	hartrees
Energy at 0K	-36.396742
Energy at 298.15K	-36.403925
HF Energy	-35.712366
Nuclear repulsion energy	83.643127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3017	29.80
2	A'	3094	2948	29.33
3	A'	3087	2941	0.14
4	A'	3064	2920	24.61
5	A'	2143	2042	0.14
6	A'	1543	1470	9.20
7	A'	1528	1456	1.54
8	A'	1515	1444	3.08
9	A'	1451	1382	3.56
10	A'	1416	1349	1.97
11	A'	1317	1254	1.31
12	A'	1131	1078	2.07
13	A'	1075	1024	0.11
14	A'	956	911	2.55
15	A'	886	844	2.12
16	A'	512	488	1.15
17	A'	342	326	0.08
18	A'	156	149	5.35
19	A"	3169	3019	55.11
20	A"	3153	3004	1.14
21	A"	3138	2990	0.18
22	A"	1538	1465	9.56
23	A"	1348	1285	0.09
24	A"	1281	1221	0.06
25	A"	1148	1094	0.00
26	A"	881	839	0.19
27	A"	739	704	2.40
28	A"	352	335	0.02
29	A"	239	227	0.01
30	A"	96	91	3.94

Atom	x (Å)	y (Å)	z (Å)
N1	-2.644	0.304	0.000
C2	-1.470	0.476	0.000
C3	0.000	0.647	0.000
C4	0.736	-0.711	0.000
C5	2.261	-0.516	0.000
H6	0.277	1.232	0.885
H7	0.277	1.232	-0.885
H8	0.426	-1.281	0.883
H9	0.426	-1.281	-0.883
H10	2.776	-1.481	0.000
H11	2.584	0.040	0.888
H12	2.584	0.040	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1863	2.6662	3.5291	4.9726	3.1898	3.1898	3.5661	3.5661	5.7063	5.3092	5.3092
C2	1.1863		1.4802	2.5053	3.8604	2.0991	2.0991	2.7319	2.7319	4.6755	4.1729	4.1729
C3	2.6662	1.4802		1.5445	2.5420	1.0962	1.0962	2.1631	2.1631	3.4978	2.7986	2.7986
C4	3.5291	2.5053	1.5445		1.5371	2.1837	2.1837	1.0957	1.0957	2.1804	2.1831	2.1831
C5	4.9726	3.8604	2.5420	1.5371		2.7879	2.7879	2.1752	2.1752	1.0945	1.0959	1.0959
H6	3.1898	2.0991	1.0962	2.1837	2.7879		1.7695	2.5178	3.0762	3.7934	2.5968	3.1440
H7	3.1898	2.0991	1.0962	2.1837	2.7879	1.7695		3.0762	2.5178	3.7934	3.1440	2.5968
H8	3.5661	2.7319	2.1631	1.0957	2.1752	2.5178	3.0762		1.7653	2.5181	2.5302	3.0880
H9	3.5661	2.7319	2.1631	1.0957	2.1752	3.0762	2.5178	1.7653		2.5181	3.0880	2.5302
H10	5.7063	4.6755	3.4978	2.1804	1.0945	3.7934	3.7934	2.5181	2.5181		1.7717	1.7717
H11	5.3092	4.1729	2.7986	2.1831	1.0959	2.5968	3.1440	2.5302	3.0880	1.7717		1.7752
H12	5.3092	4.1729	2.7986	2.1831	1.0959	3.1440	2.5968	3.0880	2.5302	1.7717	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.292	C2	C3	C4	111.826
C2	C3	H6	108.203	C2	C3	H7	108.203
C3	C4	C5	111.157	C3	C4	H8	108.836
C3	C4	H9	108.836	C4	C3	H6	110.421
C4	C3	H7	110.421	C4	C5	H10	110.778
C4	C5	H11	110.914	C4	C5	H12	110.914
C5	C4	H8	110.292	C5	C4	H9	110.292
H6	C3	H7	107.631	H8	C4	H9	107.329
H10	C5	H11	107.965	H10	C5	H12	107.965
H11	C5	H12	108.184

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)