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	hartrees
Energy at 0K	-36.637736
Energy at 298.15K	-36.644916
HF Energy	-36.637736
Nuclear repulsion energy	82.813583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3023	64.39
2	A'	3060	2964	46.02
3	A'	3053	2956	1.10
4	A'	3032	2936	37.79
5	A'	2252	2181	10.48
6	A'	1519	1471	14.50
7	A'	1507	1460	2.32
8	A'	1489	1442	5.80
9	A'	1431	1386	6.10
10	A'	1381	1338	3.37
11	A'	1312	1271	0.10
12	A'	1118	1083	6.61
13	A'	1054	1021	0.06
14	A'	952	922	4.39
15	A'	874	847	4.23
16	A'	515	499	3.59
17	A'	342	331	0.03
18	A'	165	160	4.79
19	A"	3132	3033	123.13
20	A"	3109	3010	3.29
21	A"	3090	2992	1.31
22	A"	1513	1465	12.09
23	A"	1320	1278	0.18
24	A"	1258	1219	0.19
25	A"	1127	1091	0.07
26	A"	875	848	0.59
27	A"	747	724	7.57
28	A"	373	361	0.15
29	A"	231	224	0.00
30	A"	94	91	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	-2.671	0.364	0.000
C2	-1.487	0.493	0.000
C3	0.000	0.639	0.000
C4	0.741	-0.739	0.000
C5	2.283	-0.541	0.000
H6	0.290	1.226	0.889
H7	0.290	1.226	-0.889
H8	0.431	-1.318	0.887
H9	0.431	-1.318	-0.887
H10	2.802	-1.515	0.000
H11	2.614	0.018	0.894
H12	2.614	0.018	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1907	2.6847	3.5857	5.0353	3.2097	3.2097	3.6375	3.6375	5.7860	5.3703	5.3703
C2	1.1907		1.4941	2.5463	3.9090	2.1183	2.1183	2.7828	2.7828	4.7357	4.2236	4.2236
C3	2.6847	1.4941		1.5651	2.5699	1.1043	1.1043	2.1915	2.1915	3.5343	2.8311	2.8311
C4	3.5857	2.5463	1.5651		1.5540	2.2039	2.2039	1.1039	1.1039	2.2018	2.2086	2.2086
C5	5.0353	3.9090	2.5699	1.5540		2.8079	2.8079	2.1956	2.1956	1.1033	1.1053	1.1053
H6	3.2097	2.1183	1.1043	2.2039	2.8079		1.7781	2.5481	3.1061	3.8226	2.6184	3.1678
H7	3.2097	2.1183	1.1043	2.2039	2.8079	1.7781		3.1061	2.5481	3.8226	3.1678	2.6184
H8	3.6375	2.7828	2.1915	1.1039	2.1956	2.5481	3.1061		1.7744	2.5397	2.5595	3.1182
H9	3.6375	2.7828	2.1915	1.1039	2.1956	3.1061	2.5481	1.7744		2.5397	3.1182	2.5595
H10	5.7860	4.7357	3.5343	2.2018	1.1033	3.8226	3.8226	2.5397	2.5397		1.7847	1.7847
H11	5.3703	4.2236	2.8311	2.2086	1.1053	2.6184	3.1678	2.5595	3.1182	1.7847		1.7877
H12	5.3703	4.2236	2.8311	2.2086	1.1053	3.1678	2.6184	3.1182	2.5595	1.7847	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.364	C2	C3	C4	112.666
C2	C3	H6	108.283	C2	C3	H7	108.283
C3	C4	C5	110.961	C3	C4	H8	109.167
C3	C4	H9	109.167	C4	C3	H6	110.102
C4	C3	H7	110.102	C4	C5	H10	110.766
C4	C5	H11	111.182	C4	C5	H12	111.182
C5	C4	H8	110.241	C5	C4	H9	110.241
H6	C3	H7	107.231	H8	C4	H9	106.968
H10	C5	H11	107.814	H10	C5	H12	107.814
H11	C5	H12	107.934

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/CEP-31G

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	0.396
2	C	-0.592
3	C	-0.225
4	C	-0.221
5	C	-0.400
6	H	0.160
7	H	0.160
8	H	0.142
9	H	0.142
10	H	0.181
11	H	0.128
12	H	0.128

	x	y	z	Total
	4.403	0.105	0.000	4.405
CHELPG
AIM
ESP

	x	y	z
x	9.278	-0.287	0.000
y	-0.287	5.618	0.000
z	0.000	0.000	5.180

<r²>	131.389
(<r²>)^1/2	11.462

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)