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	hartrees
Energy at 0K	-210.810732
Energy at 298.15K	-210.817958
HF Energy	-210.007501
Nuclear repulsion energy	152.572373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3152	3042
2	A'	3071	2964
3	A'	3064	2958
4	A'	3054	2947
5	A'	2184	2108
6	A'	1500	1448
7	A'	1486	1434
8	A'	1465	1413
9	A'	1417	1367
10	A'	1389	1341
11	A'	1293	1248
12	A'	1121	1081
13	A'	1076	1038
14	A'	963	930
15	A'	882	851
16	A'	513	495
17	A'	341	330
18	A'	161	155
19	A"	3144	3035
20	A"	3126	3017
21	A"	3108	3000
22	A"	1493	1441
23	A"	1321	1275
24	A"	1256	1212
25	A"	1123	1083
26	A"	868	837
27	A"	743	717
28	A"	366	353
29	A"	249	240
30	A"	99	96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.645	0.326	0.000
C2	-1.471	0.479	0.000
C3	0.000	0.639	0.000
C4	0.737	-0.715	0.000
C5	2.259	-0.525	0.000
H6	0.284	1.232	0.889
H7	0.284	1.232	-0.889
H8	0.423	-1.295	0.888
H9	0.423	-1.295	-0.888
H10	2.778	-1.499	0.000
H11	2.588	0.037	0.894
H12	2.588	0.037	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1846	2.6639	3.5394	4.9775	3.1928	3.1928	3.5822	3.5822	5.7225	5.3170	5.3170
C2	1.1846		1.4795	2.5104	3.8624	2.1066	2.1066	2.7428	2.7428	4.6869	4.1794	4.1794
C3	2.6639	1.4795		1.5415	2.5409	1.1063	1.1063	2.1696	2.1696	3.5054	2.8033	2.8033
C4	3.5394	2.5104	1.5415		1.5333	2.1881	2.1881	1.1061	1.1061	2.1863	2.1882	2.1882
C5	4.9775	3.8624	2.5409	1.5333		2.7889	2.7889	2.1797	2.1797	1.1037	1.1057	1.1057
H6	3.1928	2.1066	1.1063	2.1881	2.7889		1.7789	2.5311	3.0927	3.8039	2.5955	3.1491
H7	3.1928	2.1066	1.1063	2.1881	2.7889	1.7789		3.0927	2.5311	3.8039	3.1491	2.5955
H8	3.5822	2.7428	2.1696	1.1061	2.1797	2.5311	3.0927		1.7754	2.5252	2.5417	3.1039
H9	3.5822	2.7428	2.1696	1.1061	2.1797	3.0927	2.5311	1.7754		2.5252	3.1039	2.5417
H10	5.7225	4.6869	3.5054	2.1863	1.1037	3.8039	3.8039	2.5252	2.5252		1.7868	1.7868
H11	5.3170	4.1794	2.8033	2.1882	1.1057	2.5955	3.1491	2.5417	3.1039	1.7868		1.7877
H12	5.3170	4.1794	2.8033	2.1882	1.1057	3.1491	2.5955	3.1039	2.5417	1.7868	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.763	C2	C3	C4	112.385
C2	C3	H6	108.247	C2	C3	H7	108.247
C3	C4	C5	111.455	C3	C4	H8	108.950
C3	C4	H9	108.950	C4	C3	H6	110.378
C4	C3	H7	110.378	C4	C5	H10	110.960
C4	C5	H11	110.995	C4	C5	H12	110.995
C5	C4	H8	110.304	C5	C4	H9	110.304
H6	C3	H7	107.023	H8	C4	H9	106.747
H10	C5	H11	107.937	H10	C5	H12	107.937
H11	C5	H12	107.879

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4=FULL/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: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)