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	hartrees
Energy at 0K	-211.173402
Energy at 298.15K	-211.180567
HF Energy	-211.173402
Nuclear repulsion energy	153.667938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3023	21.53
2	A'	2982	2962	21.08
3	A'	2965	2945	16.82
4	A'	2961	2942	3.22
5	A'	2265	2250	13.74
6	A'	1455	1445	8.58
7	A'	1441	1431	1.42
8	A'	1412	1403	3.83
9	A'	1365	1356	2.43
10	A'	1328	1320	2.89
11	A'	1255	1247	1.49
12	A'	1078	1071	2.87
13	A'	1028	1021	0.63
14	A'	945	939	1.04
15	A'	858	852	2.05
16	A'	519	515	0.80
17	A'	338	336	0.01
18	A'	160	159	6.00
19	A"	3036	3016	38.45
20	A"	3013	2994	0.04
21	A"	2991	2972	0.32
22	A"	1449	1439	8.31
23	A"	1283	1274	0.02
24	A"	1215	1207	0.02
25	A"	1087	1080	0.11
26	A"	844	839	0.21
27	A"	720	715	4.20
28	A"	375	373	0.26
29	A"	243	241	0.01
30	A"	95	94	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.612	0.401	0.000
C2	-1.454	0.512	0.000
C3	0.000	0.628	0.000
C4	0.717	-0.735	0.000
C5	2.236	-0.575	0.000
H6	0.300	1.216	0.883
H7	0.300	1.216	-0.883
H8	0.393	-1.308	0.881
H9	0.393	-1.308	-0.881
H10	2.734	-1.554	0.000
H11	2.581	-0.025	0.888
H12	2.581	-0.025	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1633	2.6214	3.5177	4.9449	3.1494	3.1494	3.5678	3.5678	5.6914	5.2852	5.2852
C2	1.1633		1.4582	2.5037	3.8463	2.0855	2.0855	2.7387	2.7387	4.6689	4.1659	4.1659
C3	2.6214	1.4582		1.5409	2.5392	1.1021	1.1021	2.1637	2.1637	3.4977	2.8067	2.8067
C4	3.5177	2.5037	1.5409		1.5271	2.1819	2.1819	1.0997	1.0997	2.1759	2.1831	2.1831
C5	4.9449	3.8463	2.5392	1.5271		2.7812	2.7812	2.1700	2.1700	1.0981	1.1000	1.1000
H6	3.1494	2.0855	1.1021	2.1819	2.7812		1.7661	2.5256	3.0807	3.7912	2.5969	3.1435
H7	3.1494	2.0855	1.1021	2.1819	2.7812	1.7661		3.0807	2.5256	3.7912	3.1435	2.5969
H8	3.5678	2.7387	2.1637	1.0997	2.1700	2.5256	3.0807		1.7622	2.5125	2.5360	3.0921
H9	3.5678	2.7387	2.1637	1.0997	2.1700	3.0807	2.5256	1.7622		2.5125	3.0921	2.5360
H10	5.6914	4.6689	3.4977	2.1759	1.0981	3.7912	3.7912	2.5125	2.5125		1.7743	1.7743
H11	5.2852	4.1659	2.8067	2.1831	1.1000	2.5969	3.1435	2.5360	3.0921	1.7743		1.7763
H12	5.2852	4.1659	2.8067	2.1831	1.1000	3.1435	2.5969	3.0921	2.5360	1.7743	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.128	C2	C3	C4	113.163
C2	C3	H6	108.281	C2	C3	H7	108.281
C3	C4	C5	111.715	C3	C4	H8	108.899
C3	C4	H9	108.899	C4	C3	H6	110.182
C4	C3	H7	110.182	C4	C5	H10	110.912
C4	C5	H11	111.370	C4	C5	H12	111.370
C5	C4	H8	110.344	C5	C4	H9	110.344
H6	C3	H7	106.506	H8	C4	H9	106.484
H10	C5	H11	107.655	H10	C5	H12	107.655
H11	C5	H12	107.698

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/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	-0.531
2	C	0.164
3	C	-0.052
4	C	-0.107
5	C	-0.710
6	H	0.188
7	H	0.188
8	H	0.143
9	H	0.143
10	H	0.183
11	H	0.196
12	H	0.196

	x	y	z	Total
	4.259	-0.016	0.000	4.259
CHELPG
AIM
ESP

	x	y	z
x	11.092	-0.427	0.000
y	-0.427	7.458	0.000
z	0.000	0.000	6.885

<r²>	160.364
(<r²>)^1/2	12.663

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)