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	hartrees
Energy at 0K	-209.925434
Energy at 298.15K	-209.933003
HF Energy	-209.925434
Nuclear repulsion energy	153.982481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2958	62.84
2	A'	3238	2916	28.03
3	A'	3228	2907	16.65
4	A'	3194	2876	47.25
5	A'	2515	2265	21.11
6	A'	1660	1494	11.32
7	A'	1648	1484	4.54
8	A'	1635	1472	4.65
9	A'	1572	1415	6.03
10	A'	1531	1379	4.11
11	A'	1456	1311	0.11
12	A'	1227	1105	4.16
13	A'	1136	1023	0.17
14	A'	1020	918	9.26
15	A'	951	856	5.36
16	A'	583	525	2.74
17	A'	378	340	0.27
18	A'	188	169	6.47
19	A"	3302	2974	75.57
20	A"	3281	2954	30.70
21	A"	3261	2936	5.76
22	A"	1649	1485	11.48
23	A"	1448	1304	0.22
24	A"	1387	1249	0.04
25	A"	1260	1134	0.00
26	A"	972	875	0.43
27	A"	822	740	3.77
28	A"	441	397	0.03
29	A"	249	225	0.02
30	A"	105	94	5.08

Atom	x (Å)	y (Å)	z (Å)
N1	-2.613	0.381	0.000
C2	-1.466	0.496	0.000
C3	0.000	0.635	0.000
C4	0.721	-0.730	0.000
C5	2.246	-0.558	0.000
H6	0.287	1.209	0.873
H7	0.287	1.209	-0.873
H8	0.412	-1.296	0.871
H9	0.412	-1.296	-0.871
H10	2.739	-1.523	0.000
H11	2.580	-0.014	0.878
H12	2.580	-0.014	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1527	2.6258	3.5139	4.9487	3.1401	3.1401	3.5670	3.5670	5.6803	5.2818	5.2818
C2	1.1527		1.4731	2.5072	3.8588	2.0843	2.0843	2.7387	2.7387	4.6646	4.1719	4.1719
C3	2.6258	1.4731		1.5437	2.5429	1.0832	1.0832	2.1587	2.1587	3.4868	2.8016	2.8016
C4	3.5139	2.5072	1.5437		1.5347	2.1702	2.1702	1.0837	1.0837	2.1683	2.1772	2.1772
C5	4.9487	3.8588	2.5429	1.5347		2.7786	2.7786	2.1600	2.1600	1.0837	1.0854	1.0854
H6	3.1401	2.0843	1.0832	2.1702	2.7786		1.7454	2.5088	3.0551	3.7732	2.5990	3.1337
H7	3.1401	2.0843	1.0832	2.1702	2.7786	1.7454		3.0551	2.5088	3.7732	3.1337	2.5990
H8	3.5670	2.7387	2.1587	1.0837	2.1600	2.5088	3.0551		1.7415	2.4945	2.5187	3.0662
H9	3.5670	2.7387	2.1587	1.0837	2.1600	3.0551	2.5088	1.7415		2.4945	3.0662	2.5187
H10	5.6803	4.6646	3.4868	2.1683	1.0837	3.7732	3.7732	2.4945	2.4945		1.7526	1.7526
H11	5.2818	4.1719	2.8016	2.1772	1.0854	2.5990	3.1337	2.5187	3.0662	1.7526		1.7560
H12	5.2818	4.1719	2.8016	2.1772	1.0854	3.1337	2.5990	3.0662	2.5187	1.7526	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.663	C2	C3	C4	112.401
C2	C3	H6	108.286	C2	C3	H7	108.286
C3	C4	C5	111.387	C3	C4	H8	109.239
C3	C4	H9	109.239	C4	C3	H6	110.178
C4	C3	H7	110.178	C4	C5	H10	110.623
C4	C5	H11	111.237	C4	C5	H12	111.237
C5	C4	H8	109.969	C5	C4	H9	109.969
H6	C3	H7	107.352	H8	C4	H9	106.930
H10	C5	H11	107.805	H10	C5	H12	107.805
H11	C5	H12	107.987

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/SDD

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	-0.081
2	C	-0.109
3	C	-0.324
4	C	-0.258
5	C	-0.566
6	H	0.216
7	H	0.216
8	H	0.181
9	H	0.181
10	H	0.196
11	H	0.174
12	H	0.174

	x	y	z	Total
	4.457	0.099	0.000	4.458
CHELPG
AIM
ESP

	x	y	z
x	8.363	-0.155	0.000
y	-0.155	5.341	0.000
z	0.000	0.000	5.066

<r²>	160.719
(<r²>)^1/2	12.678

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)