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	hartrees
Energy at 0K	-172.009559
Energy at 298.15K
HF Energy	-172.009559
Nuclear repulsion energy	102.595042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3042	13.06
2	A'	3062	2954	17.96
3	A'	3059	2952	5.61
4	A'	2370	2287	9.75
5	A'	1476	1424	5.74
6	A'	1441	1390	5.33
7	A'	1395	1346	0.78
8	A'	1335	1288	4.07
9	A'	1088	1050	3.45
10	A'	1038	1001	0.70
11	A'	855	825	0.09
12	A'	549	529	0.97
13	A'	213	205	3.38
14	A"	3156	3046	11.81
15	A"	3103	2995	1.06
16	A"	1466	1415	7.55
17	A"	1273	1229	0.03
18	A"	1095	1057	0.64
19	A"	785	758	4.71
20	A"	397	384	0.09
21	A"	225	217	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.575	0.000
C2	0.000	0.809	0.000
C3	-0.768	-0.436	0.000
N4	-1.365	-1.433	0.000
H5	2.041	1.540	0.000
H6	1.826	0.010	0.890
H7	1.826	0.010	-0.890
H8	-0.305	1.393	0.884
H9	-0.305	1.393	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5312	2.4946	3.5089	1.0998	1.0997	1.0997	2.1812	2.1812
C2	1.5312		1.4624	2.6243	2.1676	2.1828	2.1828	1.1026	1.1026
C3	2.4946	1.4624		1.1620	3.4335	2.7779	2.7779	2.0836	2.0836
N4	3.5089	2.6243	1.1620		4.5202	3.6130	3.6130	3.1450	3.1450
H5	1.0998	2.1676	3.4335	4.5202		1.7831	1.7831	2.5110	2.5110
H6	1.0997	2.1828	2.7779	3.6130	1.7831		1.7803	2.5409	3.0988
H7	1.0997	2.1828	2.7779	3.6130	1.7831	1.7803		3.0988	2.5409
H8	2.1812	1.1026	2.0836	3.1450	2.5110	2.5409	3.0988		1.7671
H9	2.1812	1.1026	2.0836	3.1450	2.5110	3.0988	2.5409	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.866	C1	C2	H8	110.771
C1	C2	H9	110.771	C2	C1	H5	109.864
C2	C1	H6	111.070	C2	C1	H7	111.070
C2	C3	N4	179.275	C3	C2	H8	107.825
C3	C2	H9	107.825	H5	C1	H6	108.329
H5	C1	H7	108.329	H6	C1	H7	108.085
H8	C2	H9	106.515

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: B3PW91/cc-pVDZ

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	C	-0.087
2	C	-0.069
3	C	-0.073
4	N	-0.142
5	H	0.054
6	H	0.068
7	H	0.068
8	H	0.090
9	H	0.090

	x	y	z	Total
	2.197	3.190	0.000	3.873
CHELPG
AIM
ESP

	x	y	z
x	5.541	1.179	0.000
y	1.179	5.946	0.000
z	0.000	0.000	4.160

<r²>	88.249
(<r²>)^1/2	9.394

All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)