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	hartrees
Energy at 0K	-211.317804
Energy at 298.15K	-211.324998
HF Energy	-211.317804
Nuclear repulsion energy	153.755701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3015	32.29
2	A'	3002	2958	28.62
3	A'	2984	2941	3.30
4	A'	2980	2937	22.80
5	A'	2285	2252	11.28
6	A'	1484	1463	7.64
7	A'	1471	1450	1.47
8	A'	1444	1423	3.71
9	A'	1395	1374	2.05
10	A'	1355	1335	3.41
11	A'	1281	1262	1.60
12	A'	1091	1075	2.90
13	A'	1019	1004	0.72
14	A'	938	925	1.03
15	A'	864	852	1.94
16	A'	523	516	0.98
17	A'	345	340	0.01
18	A'	161	159	5.70
19	A"	3056	3012	58.12
20	A"	3033	2990	0.15
21	A"	3015	2972	0.94
22	A"	1478	1457	8.25
23	A"	1306	1287	0.04
24	A"	1239	1221	0.02
25	A"	1109	1093	0.09
26	A"	864	851	0.23
27	A"	736	725	3.32
28	A"	375	369	0.13
29	A"	246	242	0.01
30	A"	90	88	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	-2.609	0.383	0.000
C2	-1.455	0.511	0.000
C3	0.000	0.636	0.000
C4	0.716	-0.731	0.000
C5	2.238	-0.570	0.000
H6	0.297	1.220	0.881
H7	0.297	1.220	-0.881
H8	0.394	-1.300	0.880
H9	0.394	-1.300	-0.880
H10	2.732	-1.548	0.000
H11	2.579	-0.022	0.887
H12	2.579	-0.022	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1607	2.6213	3.5070	4.9396	3.1498	3.1498	3.5530	3.5530	5.6791	5.2790	5.2790
C2	1.1607		1.4607	2.5016	3.8481	2.0856	2.0856	2.7336	2.7336	4.6658	4.1650	4.1650
C3	2.6213	1.4607		1.5432	2.5421	1.0981	1.0981	2.1627	2.1627	3.4973	2.8056	2.8056
C4	3.5070	2.5016	1.5432		1.5298	2.1812	2.1812	1.0963	1.0963	2.1746	2.1815	2.1815
C5	4.9396	3.8481	2.5421	1.5298		2.7835	2.7835	2.1695	2.1695	1.0953	1.0970	1.0970
H6	3.1498	2.0856	1.0981	2.1812	2.7835		1.7629	2.5218	3.0758	3.7901	2.5983	3.1428
H7	3.1498	2.0856	1.0981	2.1812	2.7835	1.7629		3.0758	2.5218	3.7901	3.1428	2.5983
H8	3.5530	2.7336	2.1627	1.0963	2.1695	2.5218	3.0758		1.7591	2.5102	2.5318	3.0870
H9	3.5530	2.7336	2.1627	1.0963	2.1695	3.0758	2.5218	1.7591		2.5102	3.0870	2.5318
H10	5.6791	4.6658	3.4973	2.1746	1.0953	3.7901	3.7901	2.5102	2.5102		1.7713	1.7713
H11	5.2790	4.1650	2.8056	2.1815	1.0970	2.5983	3.1428	2.5318	3.0870	1.7713		1.7733
H12	5.2790	4.1650	2.8056	2.1815	1.0970	3.1428	2.5983	3.0870	2.5318	1.7713	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.594	C2	C3	C4	112.744
C2	C3	H6	108.354	C2	C3	H7	108.354
C3	C4	C5	111.633	C3	C4	H8	108.866
C3	C4	H9	108.866	C4	C3	H6	110.203
C4	C3	H7	110.203	C4	C5	H10	110.785
C4	C5	H11	111.225	C4	C5	H12	111.225
C5	C4	H8	110.315	C5	C4	H9	110.315
H6	C3	H7	106.778	H8	C4	H9	106.703
H10	C5	H11	107.800	H10	C5	H12	107.800
H11	C5	H12	107.851

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B97D3/TZVP

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	-0.088
2	C	-0.007
3	C	-0.257
4	C	-0.202
5	C	-0.317
6	H	0.141
7	H	0.141
8	H	0.123
9	H	0.123
10	H	0.129
11	H	0.107
12	H	0.107

	x	y	z	Total
	4.195	0.031	0.000	4.195
CHELPG
AIM
ESP

	x	y	z
x	10.247	-0.313	0.000
y	-0.313	6.597	0.000
z	0.000	0.000	6.174

<r²>	159.998
(<r²>)^1/2	12.649

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)