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	hartrees
Energy at 0K	-210.336638
Energy at 298.15K	-210.343967
HF Energy	-209.901033
Nuclear repulsion energy	153.056554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2980	32.63
2	A'	3120	2918	27.06
3	A'	3113	2911	3.16
4	A'	3102	2901	21.70
5	A'	2398	2242	5.22
6	A'	1603	1500	8.52
7	A'	1591	1488	2.42
8	A'	1578	1475	3.25
9	A'	1519	1421	4.05
10	A'	1473	1378	2.31
11	A'	1401	1311	0.26
12	A'	1178	1101	3.93
13	A'	1097	1026	0.02
14	A'	991	927	4.24
15	A'	913	854	3.00
16	A'	529	495	1.60
17	A'	357	334	0.05
18	A'	166	155	5.92
19	A"	3182	2976	63.34
20	A"	3161	2956	0.26
21	A"	3144	2940	0.05
22	A"	1595	1491	9.05
23	A"	1396	1305	0.06
24	A"	1340	1253	0.01
25	A"	1211	1132	0.02
26	A"	939	878	0.27
27	A"	785	734	3.51
28	A"	365	341	0.14
29	A"	239	224	0.01
30	A"	99	93	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	-2.629	0.378	0.000
C2	-1.469	0.506	0.000
C3	0.000	0.638	0.000
C4	0.724	-0.731	0.000
C5	2.254	-0.563	0.000
H6	0.301	1.217	0.880
H7	0.301	1.217	-0.880
H8	0.409	-1.303	0.880
H9	0.409	-1.303	-0.880
H10	2.750	-1.538	0.000
H11	2.589	-0.014	0.886
H12	2.589	-0.014	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1673	2.6418	3.5317	4.9727	3.1725	3.1725	3.5812	3.5812	5.7098	5.3074	5.3074
C2	1.1673		1.4747	2.5176	3.8730	2.1008	2.1008	2.7511	2.7511	4.6875	4.1859	4.1859
C3	2.6418	1.4747		1.5489	2.5541	1.0959	1.0959	2.1695	2.1695	3.5067	2.8133	2.8133
C4	3.5317	2.5176	1.5489		1.5389	2.1793	2.1793	1.0952	1.0952	2.1805	2.1859	2.1859
C5	4.9727	3.8730	2.5541	1.5389		2.7853	2.7853	2.1735	2.1735	1.0937	1.0953	1.0953
H6	3.1725	2.1008	1.0959	2.1793	2.7853		1.7610	2.5217	3.0752	3.7897	2.5982	3.1421
H7	3.1725	2.1008	1.0959	2.1793	2.7853	1.7610		3.0752	2.5217	3.7897	3.1421	2.5982
H8	3.5812	2.7511	2.1695	1.0952	2.1735	2.5217	3.0752		1.7592	2.5119	2.5325	3.0875
H9	3.5812	2.7511	2.1695	1.0952	2.1735	3.0752	2.5217	1.7592		2.5119	3.0875	2.5325
H10	5.7098	4.6875	3.5067	2.1805	1.0937	3.7897	3.7897	2.5119	2.5119		1.7702	1.7702
H11	5.3074	4.1859	2.8133	2.1859	1.0953	2.5982	3.1421	2.5325	3.0875	1.7702		1.7730
H12	5.3074	4.1859	2.8133	2.1859	1.0953	3.1421	2.5982	3.0875	2.5325	1.7702	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.854	C2	C3	C4	112.724
C2	C3	H6	108.727	C2	C3	H7	108.727
C3	C4	C5	111.612	C3	C4	H8	109.058
C3	C4	H9	109.058	C4	C3	H6	109.785
C4	C3	H7	109.785	C4	C5	H10	110.708
C4	C5	H11	111.035	C4	C5	H12	111.035
C5	C4	H8	110.064	C5	C4	H9	110.064
H6	C3	H7	106.916	H8	C4	H9	106.859
H10	C5	H11	107.937	H10	C5	H12	107.937
H11	C5	H12	108.060

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)