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	hartrees
Energy at 0K	-211.183362
Energy at 298.15K	-211.190611
HF Energy	-210.932140
Nuclear repulsion energy	153.423154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3019	26.37
2	A'	3076	2958	23.47
3	A'	3064	2947	1.03
4	A'	3052	2935	21.13
5	A'	2272	2185	4.96
6	A'	1497	1440	6.72
7	A'	1482	1426	1.20
8	A'	1461	1405	3.18
9	A'	1407	1354	2.19
10	A'	1379	1326	2.17
11	A'	1292	1242	2.75
12	A'	1116	1073	2.07
13	A'	1063	1023	0.27
14	A'	963	926	1.71
15	A'	882	848	1.67
16	A'	523	503	0.73
17	A'	347	334	0.03
18	A'	164	158	6.43
19	A"	3135	3016	46.77
20	A"	3117	2998	0.89
21	A"	3102	2984	0.25
22	A"	1489	1432	7.35
23	A"	1323	1272	0.04
24	A"	1255	1207	0.02
25	A"	1124	1081	0.02
26	A"	870	837	0.16
27	A"	741	713	2.76
28	A"	373	359	0.47
29	A"	244	235	0.01
30	A"	97	93	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.359	0.000
C2	-1.462	0.492	0.000
C3	0.000	0.634	0.000
C4	0.727	-0.723	0.000
C5	2.245	-0.545	0.000
H6	0.287	1.221	0.884
H7	0.287	1.221	-0.884
H8	0.411	-1.297	0.882
H9	0.411	-1.297	-0.882
H10	2.751	-1.519	0.000
H11	2.581	0.008	0.889
H12	2.581	0.008	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1698	2.6385	3.5208	4.9525	3.1627	3.1627	3.5678	3.5678	5.6938	5.2918	5.2918
C2	1.1698		1.4688	2.5029	3.8495	2.0914	2.0914	2.7356	2.7356	4.6683	4.1674	4.1674
C3	2.6385	1.4688		1.5395	2.5363	1.0994	1.0994	2.1623	2.1623	3.4938	2.8005	2.8005
C4	3.5208	2.5029	1.5395		1.5291	2.1802	2.1802	1.0985	1.0985	2.1756	2.1821	2.1821
C5	4.9525	3.8495	2.5363	1.5291		2.7812	2.7812	2.1696	2.1696	1.0974	1.0992	1.0992
H6	3.1627	2.0914	1.0994	2.1802	2.7812		1.7688	2.5206	3.0779	3.7896	2.5945	3.1425
H7	3.1627	2.0914	1.0994	2.1802	2.7812	1.7688		3.0779	2.5206	3.7896	3.1425	2.5945
H8	3.5678	2.7356	2.1623	1.0985	2.1696	2.5206	3.0779		1.7639	2.5108	2.5316	3.0895
H9	3.5678	2.7356	2.1623	1.0985	2.1696	3.0779	2.5206	1.7639		2.5108	3.0895	2.5316
H10	5.6938	4.6683	3.4938	2.1756	1.0974	3.7896	3.7896	2.5108	2.5108		1.7749	1.7749
H11	5.2918	4.1674	2.8005	2.1821	1.0992	2.5945	3.1425	2.5316	3.0895	1.7749		1.7776
H12	5.2918	4.1674	2.8005	2.1821	1.0992	3.1425	2.5945	3.0895	2.5316	1.7749	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.042	C2	C3	C4	112.584
C2	C3	H6	108.180	C2	C3	H7	108.180
C3	C4	C5	111.494	C3	C4	H8	108.960
C3	C4	H9	108.960	C4	C3	H6	110.304
C4	C3	H7	110.304	C4	C5	H10	110.783
C4	C5	H11	111.191	C4	C5	H12	111.191
C5	C4	H8	110.243	C5	C4	H9	110.243
H6	C3	H7	107.101	H8	C4	H9	106.812
H10	C5	H11	107.805	H10	C5	H12	107.805
H11	C5	H12	107.914

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)