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	hartrees
Energy at 0K	-211.470540
Energy at 298.15K	-211.477785
HF Energy	-211.470540
Nuclear repulsion energy	154.128978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2988	29.24
2	A'	3044	2938	22.44
3	A'	3030	2925	1.33
4	A'	3022	2917	21.96
5	A'	2325	2244	13.25
6	A'	1518	1465	6.39
7	A'	1503	1451	1.11
8	A'	1476	1425	3.25
9	A'	1423	1373	1.16
10	A'	1379	1331	2.84
11	A'	1301	1256	3.02
12	A'	1111	1072	2.28
13	A'	1039	1003	0.54
14	A'	951	918	1.17
15	A'	874	844	1.60
16	A'	529	510	0.89
17	A'	338	326	0.03
18	A'	162	157	6.41
19	A"	3096	2988	48.83
20	A"	3075	2968	0.88
21	A"	3059	2953	0.54
22	A"	1511	1459	6.93
23	A"	1329	1283	0.04
24	A"	1261	1217	0.02
25	A"	1129	1089	0.02
26	A"	868	838	0.15
27	A"	736	711	3.10
28	A"	384	370	0.41
29	A"	245	236	0.01
30	A"	97	93	4.65

Atom	x (Å)	y (Å)	z (Å)
N1	-2.604	0.389	0.000
C2	-1.455	0.505	0.000
C3	0.000	0.631	0.000
C4	0.716	-0.732	0.000
C5	2.235	-0.566	0.000
H6	0.291	1.213	0.879
H7	0.291	1.213	-0.879
H8	0.398	-1.299	0.877
H9	0.398	-1.299	-0.877
H10	2.729	-1.540	0.000
H11	2.573	-0.019	0.884
H12	2.573	-0.019	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1547	2.6154	3.5046	4.9324	3.1362	3.1362	3.5542	3.5542	5.6709	5.2682	5.2682
C2	1.1547		1.4608	2.4990	3.8424	2.0797	2.0797	2.7311	2.7311	4.6568	4.1575	4.1575
C3	2.6154	1.4608		1.5395	2.5354	1.0940	1.0940	2.1575	2.1575	3.4869	2.7975	2.7975
C4	3.5046	2.4990	1.5395		1.5273	2.1761	2.1761	1.0924	1.0924	2.1685	2.1763	2.1763
C5	4.9324	3.8424	2.5354	1.5273		2.7780	2.7780	2.1636	2.1636	1.0916	1.0932	1.0932
H6	3.1362	2.0797	1.0940	2.1761	2.7780		1.7590	2.5147	3.0675	3.7806	2.5935	3.1361
H7	3.1362	2.0797	1.0940	2.1761	2.7780	1.7590		3.0675	2.5147	3.7806	3.1361	2.5935
H8	3.5542	2.7311	2.1575	1.0924	2.1636	2.5147	3.0675		1.7543	2.5020	2.5242	3.0777
H9	3.5542	2.7311	2.1575	1.0924	2.1636	3.0675	2.5147	1.7543		2.5020	3.0777	2.5242
H10	5.6709	4.6568	3.4869	2.1685	1.0916	3.7806	3.7806	2.5020	2.5020		1.7656	1.7656
H11	5.2682	4.1575	2.7975	2.1763	1.0932	2.5935	3.1361	2.5242	3.0777	1.7656		1.7675
H12	5.2682	4.1575	2.7975	2.1763	1.0932	3.1361	2.5935	3.0777	2.5242	1.7656	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.203	C2	C3	C4	112.771
C2	C3	H6	108.129	C2	C3	H7	108.129
C3	C4	C5	111.523	C3	C4	H8	108.931
C3	C4	H9	108.931	C4	C3	H6	110.297
C4	C3	H7	110.297	C4	C5	H10	110.693
C4	C5	H11	111.221	C4	C5	H12	111.221
C5	C4	H8	110.252	C5	C4	H9	110.252
H6	C3	H7	107.014	H8	C4	H9	106.822
H10	C5	H11	107.833	H10	C5	H12	107.833
H11	C5	H12	107.891

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.686
2	C	0.322
3	C	0.157
4	C	0.044
5	C	-0.355
6	H	0.086
7	H	0.086
8	H	0.034
9	H	0.034
10	H	0.057
11	H	0.110
12	H	0.110

	x	y	z	Total
	4.276	0.008	0.000	4.276
CHELPG
AIM
ESP

	x	y	z
x	10.643	-0.400	0.000
y	-0.400	7.179	0.000
z	0.000	0.000	6.645

<r²>	159.486
(<r²>)^1/2	12.629

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)