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	hartrees
Energy at 0K	-209.915869
Energy at 298.15K	-209.923336
HF Energy	-209.751816
Nuclear repulsion energy	153.191124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	23.71
2	A'	3098	3098	16.72
3	A'	3081	3081	1.82
4	A'	3075	3075	15.31
5	A'	2272	2272	0.26
6	A'	1590	1590	7.25
7	A'	1576	1576	3.19
8	A'	1555	1555	4.65
9	A'	1486	1486	4.83
10	A'	1418	1418	2.65
11	A'	1368	1368	0.60
12	A'	1147	1147	6.55
13	A'	1033	1033	0.14
14	A'	952	952	1.88
15	A'	893	893	2.80
16	A'	566	566	1.75
17	A'	366	366	0.07
18	A'	185	185	4.03
19	A"	3154	3154	39.20
20	A"	3130	3130	1.19
21	A"	3114	3114	0.70
22	A"	1589	1589	9.71
23	A"	1386	1386	0.01
24	A"	1328	1328	0.00
25	A"	1192	1192	0.28
26	A"	925	925	0.42
27	A"	774	774	5.22
28	A"	450	450	0.02
29	A"	249	249	0.02
30	A"	105	105	3.29

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.385	0.000
C2	-1.458	0.504	0.000
C3	0.000	0.637	0.000
C4	0.717	-0.741	0.000
C5	2.249	-0.559	0.000
H6	0.306	1.207	0.884
H7	0.306	1.207	-0.884
H8	0.405	-1.305	0.883
H9	0.405	-1.305	-0.883
H10	2.752	-1.530	0.000
H11	2.572	-0.006	0.887
H12	2.572	-0.006	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1721	2.6362	3.5261	4.9640	3.1695	3.1695	3.5790	3.5790	5.7067	5.2855	5.2855
C2	1.1721		1.4642	2.5066	3.8568	2.0951	2.0951	2.7427	2.7427	4.6754	4.1577	4.1577
C3	2.6362	1.4642		1.5539	2.5477	1.0956	1.0956	2.1717	2.1717	3.5026	2.7955	2.7955
C4	3.5261	2.5066	1.5539		1.5428	2.1789	2.1789	1.0936	1.0936	2.1819	2.1833	2.1833
C5	4.9640	3.8568	2.5477	1.5428		2.7709	2.7709	2.1771	2.1771	1.0931	1.0943	1.0943
H6	3.1695	2.0951	1.0956	2.1789	2.7709		1.7679	2.5144	3.0734	3.7755	2.5699	3.1212
H7	3.1695	2.0951	1.0956	2.1789	2.7709	1.7679		3.0734	2.5144	3.7755	3.1212	2.5699
H8	3.5790	2.7427	2.1717	1.0936	2.1771	2.5144	3.0734		1.7667	2.5179	2.5267	3.0854
H9	3.5790	2.7427	2.1717	1.0936	2.1771	3.0734	2.5144	1.7667		2.5179	3.0854	2.5267
H10	5.7067	4.6754	3.5026	2.1819	1.0931	3.7755	3.7755	2.5179	2.5179		1.7727	1.7727
H11	5.2855	4.1577	2.7955	2.1833	1.0943	2.5699	3.1212	2.5267	3.0854	1.7727		1.7748
H12	5.2855	4.1577	2.7955	2.1833	1.0943	3.1212	2.5699	3.0854	2.5267	1.7727	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.388	C2	C3	C4	112.271
C2	C3	H6	109.013	C2	C3	H7	109.013
C3	C4	C5	110.714	C3	C4	H8	108.987
C3	C4	H9	108.987	C4	C3	H6	109.430
C4	C3	H7	109.430	C4	C5	H10	110.584
C4	C5	H11	110.623	C4	C5	H12	110.623
C5	C4	H8	110.169	C5	C4	H9	110.169
H6	C3	H7	107.570	H8	C4	H9	107.750
H10	C5	H11	108.277	H10	C5	H12	108.277
H11	C5	H12	108.371

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/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	-0.465
2	C	0.329
3	C	-0.437
4	C	-0.373
5	C	-0.552
6	H	0.245
7	H	0.245
8	H	0.212
9	H	0.212
10	H	0.200
11	H	0.192
12	H	0.192

	x	y	z	Total
	3.778	0.052	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	8.061	-0.226	0.000
y	-0.226	5.154	0.000
z	0.000	0.000	4.909

<r²>	160.683
(<r²>)^1/2	12.676

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)