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	hartrees
Energy at 0K	-210.773322
Energy at 298.15K	-210.780553
HF Energy	-210.016305
Nuclear repulsion energy	153.064160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3070	21.86
2	A'	3089	2994	21.63
3	A'	3078	2983	0.50
4	A'	3065	2971	19.41
5	A'	2169	2102	0.04
6	A'	1497	1451	6.67
7	A'	1484	1438	0.95
8	A'	1460	1415	3.00
9	A'	1402	1358	2.07
10	A'	1373	1331	1.84
11	A'	1285	1245	2.53
12	A'	1119	1085	1.81
13	A'	1077	1044	0.14
14	A'	970	940	1.56
15	A'	883	856	1.63
16	A'	518	502	0.49
17	A'	343	332	0.02
18	A'	159	154	6.01
19	A"	3161	3063	39.68
20	A"	3144	3047	0.02
21	A"	3127	3031	0.01
22	A"	1493	1447	7.39
23	A"	1321	1281	0.04
24	A"	1253	1214	0.02
25	A"	1122	1087	0.00
26	A"	867	840	0.20
27	A"	741	718	2.39
28	A"	365	354	0.33
29	A"	246	238	0.01
30	A"	99	96	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	-2.636	0.310	0.000
C2	-1.462	0.477	0.000
C3	0.000	0.641	0.000
C4	0.733	-0.712	0.000
C5	2.250	-0.516	0.000
H6	0.284	1.229	0.887
H7	0.284	1.229	-0.887
H8	0.420	-1.288	0.885
H9	0.420	-1.288	-0.885
H10	2.772	-1.483	0.000
H11	2.575	0.044	0.891
H12	2.575	0.044	-0.891

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1858	2.6570	3.5208	4.9558	3.1876	3.1876	3.5612	3.5612	5.6983	5.2941	5.2941
C2	1.1858		1.4715	2.4965	3.8429	2.0984	2.0984	2.7283	2.7283	4.6663	4.1575	4.1575
C3	2.6570	1.4715		1.5391	2.5301	1.1017	1.1017	2.1638	2.1638	3.4927	2.7899	2.7899
C4	3.5208	2.4965	1.5391		1.5302	2.1811	2.1811	1.1010	1.1010	2.1805	2.1821	2.1821
C5	4.9558	3.8429	2.5301	1.5302		2.7743	2.7743	2.1743	2.1743	1.0995	1.1012	1.1012
H6	3.1876	2.0984	1.1017	2.1811	2.7743		1.7748	2.5208	3.0815	3.7861	2.5796	3.1332
H7	3.1876	2.0984	1.1017	2.1811	2.7743	1.7748		3.0815	2.5208	3.7861	3.1332	2.5796
H8	3.5612	2.7283	2.1638	1.1010	2.1743	2.5208	3.0815		1.7700	2.5204	2.5335	3.0939
H9	3.5612	2.7283	2.1638	1.1010	2.1743	3.0815	2.5208	1.7700		2.5204	3.0939	2.5335
H10	5.6983	4.6663	3.4927	2.1805	1.0995	3.7861	3.7861	2.5204	2.5204		1.7790	1.7790
H11	5.2941	4.1575	2.7899	2.1821	1.1012	2.5796	3.1332	2.5335	3.0939	1.7790		1.7817
H12	5.2941	4.1575	2.7899	2.1821	1.1012	3.1332	2.5796	3.0939	2.5335	1.7790	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.321	C2	C3	C4	112.024
C2	C3	H6	108.411	C2	C3	H7	108.411
C3	C4	C5	111.046	C3	C4	H8	108.961
C3	C4	H9	108.961	C4	C3	H6	110.270
C4	C3	H7	110.270	C4	C5	H10	110.970
C4	C5	H11	110.995	C4	C5	H12	110.995
C5	C4	H8	110.388	C5	C4	H9	110.388
H6	C3	H7	107.311	H8	C4	H9	106.991
H10	C5	H11	107.877	H10	C5	H12	107.877
H11	C5	H12	107.989

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)