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	hartrees
Energy at 0K	-211.419907
Energy at 298.15K	-211.427126
HF Energy	-211.419907
Nuclear repulsion energy	153.424308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3006	34.24
2	A'	3052	2952	25.19
3	A'	3037	2938	3.38
4	A'	3025	2926	25.69
5	A'	2317	2241	12.93
6	A'	1499	1450	5.39
7	A'	1485	1437	0.96
8	A'	1459	1411	3.17
9	A'	1406	1360	1.13
10	A'	1367	1323	2.72
11	A'	1282	1240	3.65
12	A'	1106	1070	1.98
13	A'	1050	1016	0.44
14	A'	957	926	1.31
15	A'	874	845	1.65
16	A'	523	506	0.91
17	A'	339	328	0.02
18	A'	162	157	6.28
19	A"	3108	3006	58.13
20	A"	3086	2985	1.72
21	A"	3071	2971	1.34
22	A"	1492	1443	6.38
23	A"	1316	1273	0.06
24	A"	1247	1206	0.02
25	A"	1116	1079	0.00
26	A"	861	833	0.16
27	A"	732	708	2.58
28	A"	376	363	0.31
29	A"	242	234	0.02
30	A"	95	92	4.55

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.378	0.000
C2	-1.461	0.501	0.000
C3	0.000	0.634	0.000
C4	0.723	-0.729	0.000
C5	2.244	-0.560	0.000
H6	0.290	1.220	0.885
H7	0.290	1.220	-0.885
H8	0.405	-1.301	0.883
H9	0.405	-1.301	-0.883
H10	2.741	-1.539	0.000
H11	2.583	-0.009	0.890
H12	2.583	-0.009	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1654	2.6320	3.5212	4.9531	3.1551	3.1551	3.5701	3.5701	5.6932	5.2926	5.2926
C2	1.1654		1.4666	2.5064	3.8535	2.0889	2.0889	2.7398	2.7398	4.6708	4.1720	4.1720
C3	2.6320	1.4666		1.5429	2.5416	1.1004	1.1004	2.1648	2.1648	3.4978	2.8069	2.8069
C4	3.5212	2.5064	1.5429		1.5304	2.1841	2.1841	1.0989	1.0989	2.1745	2.1844	2.1844
C5	4.9531	3.8535	2.5416	1.5304		2.7875	2.7875	2.1706	2.1706	1.0982	1.1001	1.1001
H6	3.1551	2.0889	1.1004	2.1841	2.7875		1.7704	2.5234	3.0811	3.7954	2.6022	3.1499
H7	3.1551	2.0889	1.1004	2.1841	2.7875	1.7704		3.0811	2.5234	3.7954	3.1499	2.6022
H8	3.5701	2.7398	2.1648	1.0989	2.1706	2.5234	3.0811		1.7657	2.5089	2.5329	3.0915
H9	3.5701	2.7398	2.1648	1.0989	2.1706	3.0811	2.5234	1.7657		2.5089	3.0915	2.5329
H10	5.6932	4.6708	3.4978	2.1745	1.0982	3.7954	3.7954	2.5089	2.5089		1.7770	1.7770
H11	5.2926	4.1720	2.8069	2.1844	1.1001	2.6022	3.1499	2.5329	3.0915	1.7770		1.7796
H12	5.2926	4.1720	2.8069	2.1844	1.1001	3.1499	2.6022	3.0915	2.5329	1.7770	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.144	C2	C3	C4	112.750
C2	C3	H6	108.075	C2	C3	H7	108.075
C3	C4	C5	111.582	C3	C4	H8	108.899
C3	C4	H9	108.899	C4	C3	H6	110.316
C4	C3	H7	110.316	C4	C5	H10	110.553
C4	C5	H11	111.227	C4	C5	H12	111.227
C5	C4	H8	110.208	C5	C4	H9	110.208
H6	C3	H7	107.109	H8	C4	H9	106.916
H10	C5	H11	107.864	H10	C5	H12	107.864
H11	C5	H12	107.963

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	N	-0.296
2	C	-0.132
3	C	0.668
4	C	0.556
5	C	0.455
6	H	-0.163
7	H	-0.163
8	H	-0.273
9	H	-0.273
10	H	-0.141
11	H	-0.119
12	H	-0.119

	x	y	z	Total
	4.278	0.027	0.000	4.278
CHELPG
AIM
ESP

	x	y	z
x	10.768	-0.380	0.000
y	-0.380	7.216	0.000
z	0.000	0.000	6.687

<r²>	160.678
(<r²>)^1/2	12.676

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)