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	hartrees
Energy at 0K	-210.835104
Energy at 298.15K	-210.842274
HF Energy	-210.016934
Nuclear repulsion energy	152.431698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3104	3035
2	A'	3039	2972
3	A'	3031	2964
4	A'	3015	2948
5	A'	2245	2195
6	A'	1487	1454
7	A'	1472	1440
8	A'	1453	1420
9	A'	1397	1366
10	A'	1371	1340
11	A'	1280	1252
12	A'	1107	1083
13	A'	1059	1035
14	A'	951	930
15	A'	869	850
16	A'	510	499
17	A'	338	330
18	A'	158	155
19	A"	3099	3030
20	A"	3084	3016
21	A"	3068	3000
22	A"	1480	1447
23	A"	1310	1281
24	A"	1244	1216
25	A"	1114	1090
26	A"	859	840
27	A"	731	715
28	A"	359	351
29	A"	236	231
30	A"	94	92

Atom	x (Å)	y (Å)	z (Å)
N1	-2.645	0.320	0.000
C2	-1.476	0.480	0.000
C3	0.000	0.642	0.000
C4	0.736	-0.718	0.000
C5	2.263	-0.520	0.000
H6	0.282	1.233	0.891
H7	0.282	1.233	-0.891
H8	0.424	-1.297	0.889
H9	0.424	-1.297	-0.889
H10	2.785	-1.493	0.000
H11	2.589	0.042	0.895
H12	2.589	0.042	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1793	2.6642	3.5368	4.9786	3.1924	3.1924	3.5807	3.5807	5.7248	5.3172	5.3172
C2	1.1793		1.4852	2.5160	3.8702	2.1101	2.1101	2.7491	2.7491	4.6962	4.1859	4.1859
C3	2.6642	1.4852		1.5467	2.5438	1.1060	1.1060	2.1747	2.1747	3.5098	2.8047	2.8047
C4	3.5368	2.5160	1.5467		1.5388	2.1930	2.1930	1.1057	1.1057	2.1908	2.1936	2.1936
C5	4.9786	3.8702	2.5438	1.5388		2.7919	2.7919	2.1845	2.1845	1.1044	1.1064	1.1064
H6	3.1924	2.1101	1.1060	2.1930	2.7919		1.7826	2.5341	3.0969	3.8076	2.5972	3.1523
H7	3.1924	2.1101	1.1060	2.1930	2.7919	1.7826		3.0969	2.5341	3.8076	3.1523	2.5972
H8	3.5807	2.7491	2.1747	1.1057	2.1845	2.5341	3.0969		1.7781	2.5306	2.5454	3.1084
H9	3.5807	2.7491	2.1747	1.1057	2.1845	3.0969	2.5341	1.7781		2.5306	3.1084	2.5454
H10	5.7248	4.6962	3.5098	2.1908	1.1044	3.8076	3.8076	2.5306	2.5306		1.7877	1.7877
H11	5.3172	4.1859	2.8047	2.1936	1.1064	2.5972	3.1523	2.5454	3.1084	1.7877		1.7902
H12	5.3172	4.1859	2.8047	2.1936	1.1064	3.1523	2.5972	3.1084	2.5454	1.7877	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.496	C2	C3	C4	112.147
C2	C3	H6	108.154	C2	C3	H7	108.154
C3	C4	C5	111.057	C3	C4	H8	109.014
C3	C4	H9	109.014	C4	C3	H6	110.417
C4	C3	H7	110.417	C4	C5	H10	110.886
C4	C5	H11	110.989	C4	C5	H12	110.989
C5	C4	H8	110.312	C5	C4	H9	110.312
H6	C3	H7	107.392	H8	C4	H9	107.029
H10	C5	H11	107.925	H10	C5	H12	107.925
H11	C5	H12	107.995

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)