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	hartrees
Energy at 0K	-210.839391
Energy at 298.15K	-210.846688
HF Energy	-210.034535
Nuclear repulsion energy	153.906666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3008	22.45
2	A'	3105	2940	23.06
3	A'	3094	2930	0.30
4	A'	3081	2918	18.75
5	A'	2207	2091	0.07
6	A'	1546	1464	11.89
7	A'	1533	1451	1.88
8	A'	1516	1436	3.73
9	A'	1454	1377	5.92
10	A'	1416	1341	2.04
11	A'	1325	1255	0.42
12	A'	1140	1080	3.58
13	A'	1089	1031	0.07
14	A'	979	927	2.24
15	A'	901	853	2.27
16	A'	531	503	0.81
17	A'	352	334	0.04
18	A'	165	156	5.50
19	A"	3174	3006	42.59
20	A"	3156	2989	0.06
21	A"	3139	2973	0.05
22	A"	1542	1460	11.69
23	A"	1361	1289	0.01
24	A"	1293	1225	0.05
25	A"	1158	1096	0.17
26	A"	893	845	0.22
27	A"	750	711	4.09
28	A"	378	358	0.17
29	A"	247	234	0.02
30	A"	100	95	3.84

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.335	0.000
C2	-1.455	0.485	0.000
C3	0.000	0.637	0.000
C4	0.724	-0.715	0.000
C5	2.238	-0.534	0.000
H6	0.288	1.221	0.880
H7	0.288	1.221	-0.880
H8	0.410	-1.286	0.878
H9	0.410	-1.286	-0.878
H10	2.748	-1.499	0.000
H11	2.569	0.018	0.884
H12	2.569	0.018	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1733	2.6359	3.5040	4.9338	3.1634	3.1634	3.5460	3.5460	5.6714	5.2717	5.2717
C2	1.1733		1.4627	2.4878	3.8309	2.0864	2.0864	2.7180	2.7180	4.6477	4.1460	4.1460
C3	2.6359	1.4627		1.5340	2.5259	1.0945	1.0945	2.1538	2.1538	3.4808	2.7864	2.7864
C4	3.5040	2.4878	1.5340		1.5246	2.1711	2.1711	1.0936	1.0936	2.1703	2.1726	2.1726
C5	4.9338	3.8309	2.5259	1.5246		2.7671	2.7671	2.1630	2.1630	1.0918	1.0931	1.0931
H6	3.1634	2.0864	1.0945	2.1711	2.7671		1.7592	2.5106	3.0647	3.7718	2.5788	3.1242
H7	3.1634	2.0864	1.0945	2.1711	2.7671	1.7592		3.0647	2.5106	3.7718	3.1242	2.5788
H8	3.5460	2.7180	2.1538	1.0936	2.1630	2.5106	3.0647		1.7561	2.5063	2.5219	3.0764
H9	3.5460	2.7180	2.1538	1.0936	2.1630	3.0647	2.5106	1.7561		2.5063	3.0764	2.5219
H10	5.6714	4.6477	3.4808	2.1703	1.0918	3.7718	3.7718	2.5063	2.5063		1.7648	1.7648
H11	5.2717	4.1460	2.7864	2.1726	1.0931	2.5788	3.1242	2.5219	3.0764	1.7648		1.7678
H12	5.2717	4.1460	2.7864	2.1726	1.0931	3.1242	2.5788	3.0764	2.5219	1.7648	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.627	C2	C3	C4	112.211
C2	C3	H6	108.497	C2	C3	H7	108.497
C3	C4	C5	111.349	C3	C4	H8	108.954
C3	C4	H9	108.954	C4	C3	H6	110.254
C4	C3	H7	110.254	C4	C5	H10	111.010
C4	C5	H11	111.122	C4	C5	H12	111.122
C5	C4	H8	110.321	C5	C4	H9	110.321
H6	C3	H7	106.961	H8	C4	H9	106.820
H10	C5	H11	107.752	H10	C5	H12	107.752
H11	C5	H12	107.929

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)