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	hartrees
Energy at 0K	-172.016096
Energy at 298.15K
HF Energy	-172.016096
Nuclear repulsion energy	102.641669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3078	3034	21.87	78.83	0.71	0.83
2	A'	3003	2960	23.42	102.63	0.01	0.03
3	A'	2994	2951	7.30	182.69	0.04	0.09
4	A'	2287	2254	8.33	84.25	0.23	0.37
5	A'	1482	1461	5.84	6.34	0.75	0.86
6	A'	1447	1426	5.98	13.00	0.71	0.83
7	A'	1392	1372	1.17	1.20	0.34	0.51
8	A'	1321	1302	2.65	4.31	0.62	0.77
9	A'	1072	1057	3.75	2.26	0.14	0.24
10	A'	991	977	0.15	6.43	0.38	0.55
11	A'	826	814	0.01	5.19	0.14	0.24
12	A'	541	533	1.03	2.39	0.25	0.39
13	A'	206	203	3.47	3.38	0.74	0.85
14	A"	3083	3039	21.31	31.72	0.75	0.86
15	A"	3027	2984	2.10	95.14	0.75	0.86
16	A"	1474	1453	7.75	10.57	0.75	0.86
17	A"	1266	1248	0.00	5.60	0.75	0.86
18	A"	1094	1078	0.44	0.17	0.75	0.86
19	A"	780	769	3.14	0.30	0.75	0.86
20	A"	380	375	0.07	3.06	0.75	0.86
21	A"	216	213	0.85	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.562	0.000
C2	0.000	0.811	0.000
C3	-0.773	-0.429	0.000
N4	-1.370	-1.424	0.000
H5	2.051	1.519	0.000
H6	1.821	-0.004	0.887
H7	1.821	-0.004	-0.887
H8	-0.294	1.396	0.881
H9	-0.294	1.396	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5402	2.4975	3.5063	1.0946	1.0939	1.0939	2.1823	2.1823
C2	1.5402		1.4614	2.6220	2.1697	2.1834	2.1834	1.0975	1.0975
C3	2.4975	1.4614		1.1607	3.4304	2.7741	2.7741	2.0825	2.0825
N4	3.5063	2.6220	1.1607		4.5126	3.6037	3.6037	3.1448	3.1448
H5	1.0946	2.1697	3.4304	4.5126		1.7767	1.7767	2.5081	2.5081
H6	1.0939	2.1834	2.7741	3.6037	1.7767		1.7733	2.5366	3.0916
H7	1.0939	2.1834	2.7741	3.6037	1.7767	1.7733		3.0916	2.5366
H8	2.1823	1.0975	2.0825	3.1448	2.5081	2.5366	3.0916		1.7616
H9	2.1823	1.0975	2.0825	3.1448	2.5081	3.0916	2.5366	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.598	C1	C2	H8	110.533
C1	C2	H9	110.533	C2	C1	H5	109.712
C2	C1	H6	110.832	C2	C1	H7	110.832
C2	C3	N4	179.022	C3	C2	H8	108.103
C3	C2	H9	108.103	H5	C1	H6	108.551
H5	C1	H7	108.551	H6	C1	H7	108.294
H8	C2	H9	106.753

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

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	C	-0.337
2	C	-0.235
3	C	-0.011
4	N	-0.100
5	H	0.132
6	H	0.129
7	H	0.129
8	H	0.147
9	H	0.147

	x	y	z	Total
	2.309	3.329	0.000	4.052
CHELPG
AIM
ESP

	x	y	z
x	6.144	1.340	0.000
y	1.340	6.615	0.000
z	0.000	0.000	4.648

<r²>	88.553
(<r²>)^1/2	9.410

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

using model chemistry: B97D3/TZVP

States and conformations

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