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	hartrees
Energy at 0K	-210.242343
Energy at 298.15K	-210.249744
HF Energy	-210.242343
Nuclear repulsion energy	153.163938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3009	28.67
2	A'	3068	2962	17.13
3	A'	3047	2943	3.10
4	A'	3042	2938	19.62
5	A'	2309	2230	3.96
6	A'	1570	1516	6.54
7	A'	1552	1499	3.57
8	A'	1527	1475	5.42
9	A'	1465	1415	4.33
10	A'	1388	1340	3.16
11	A'	1339	1293	0.64
12	A'	1128	1089	7.81
13	A'	1021	986	0.31
14	A'	948	915	1.53
15	A'	882	851	3.25
16	A'	568	549	2.20
17	A'	356	344	0.06
18	A'	181	174	4.03
19	A"	3125	3018	43.59
20	A"	3097	2990	2.43
21	A"	3080	2974	1.46
22	A"	1570	1516	10.23
23	A"	1364	1317	0.01
24	A"	1305	1260	0.00
25	A"	1168	1128	0.30
26	A"	903	872	0.48
27	A"	757	731	5.85
28	A"	456	440	0.11
29	A"	245	236	0.02
30	A"	102	99	3.36

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.384	0.000
C2	-1.456	0.505	0.000
C3	0.000	0.638	0.000
C4	0.715	-0.745	0.000
C5	2.247	-0.557	0.000
H6	0.306	1.210	0.888
H7	0.306	1.210	-0.888
H8	0.400	-1.308	0.887
H9	0.400	-1.308	-0.887
H10	2.753	-1.530	0.000
H11	2.569	-0.002	0.890
H12	2.569	-0.002	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1702	2.6322	3.5203	4.9572	3.1673	3.1673	3.5736	3.5736	5.7039	5.2786	5.2786
C2	1.1702		1.4620	2.5046	3.8524	2.0952	2.0952	2.7421	2.7421	4.6753	4.1530	4.1530
C3	2.6322	1.4620		1.5570	2.5455	1.0991	1.0991	2.1762	2.1762	3.5046	2.7931	2.7931
C4	3.5203	2.5046	1.5570		1.5440	2.1855	2.1855	1.0967	1.0967	2.1847	2.1871	2.1871
C5	4.9572	3.8524	2.5455	1.5440		2.7710	2.7710	2.1821	2.1821	1.0964	1.0977	1.0977
H6	3.1673	2.0952	1.0991	2.1855	2.7710		1.7752	2.5198	3.0820	3.7793	2.5666	3.1223
H7	3.1673	2.0952	1.0991	2.1855	2.7710	1.7752		3.0820	2.5198	3.7793	3.1223	2.5666
H8	3.5736	2.7421	2.1762	1.0967	2.1821	2.5198	3.0820		1.7739	2.5246	2.5317	3.0933
H9	3.5736	2.7421	2.1762	1.0967	2.1821	3.0820	2.5198	1.7739		2.5246	3.0933	2.5317
H10	5.7039	4.6753	3.5046	2.1847	1.0964	3.7793	3.7793	2.5246	2.5246		1.7782	1.7782
H11	5.2786	4.1530	2.7931	2.1871	1.0977	2.5666	3.1223	2.5317	3.0933	1.7782		1.7808
H12	5.2786	4.1530	2.7931	2.1871	1.0977	3.1223	2.5666	3.0933	2.5317	1.7782	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.303	C2	C3	C4	112.077
C2	C3	H6	108.955	C2	C3	H7	108.955
C3	C4	C5	110.339	C3	C4	H8	108.947
C3	C4	H9	108.947	C4	C3	H6	109.520
C4	C3	H7	109.520	C4	C5	H10	110.522
C4	C5	H11	110.630	C4	C5	H12	110.630
C5	C4	H8	110.300	C5	C4	H9	110.300
H6	C3	H7	107.711	H8	C4	H9	107.952
H10	C5	H11	108.282	H10	C5	H12	108.282
H11	C5	H12	108.411

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/3-21G*

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	-0.501
2	C	0.360
3	C	-0.470
4	C	-0.408
5	C	-0.592
6	H	0.263
7	H	0.263
8	H	0.230
9	H	0.230
10	H	0.214
11	H	0.206
12	H	0.206

	x	y	z	Total
	3.878	0.036	0.000	3.878
CHELPG
AIM
ESP

	x	y	z
x	8.457	-0.264	0.000
y	-0.264	5.282	0.000
z	0.000	0.000	4.989

<r²>	160.279
(<r²>)^1/2	12.660

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)