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	hartrees
Energy at 0K	-171.999688
Energy at 298.15K
HF Energy	-171.999688
Nuclear repulsion energy	102.786665

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'	3172	3172	11.51	83.32	0.71	0.83
2	A'	3092	3092	5.15	110.42	0.08	0.16
3	A'	3083	3083	14.46	143.03	0.01	0.02
4	A'	2431	2431	8.41	56.47	0.26	0.41
5	A'	1481	1481	5.91	8.14	0.74	0.85
6	A'	1448	1448	5.31	14.36	0.73	0.84
7	A'	1399	1399	1.10	1.63	0.41	0.58
8	A'	1341	1341	4.17	2.48	0.52	0.69
9	A'	1096	1096	3.61	5.11	0.17	0.29
10	A'	1042	1042	1.34	4.09	0.58	0.74
11	A'	860	860	0.25	5.13	0.13	0.24
12	A'	553	553	0.99	1.58	0.37	0.54
13	A'	212	212	3.42	2.59	0.73	0.84
14	A"	3176	3176	10.24	30.52	0.75	0.86
15	A"	3137	3137	0.32	106.86	0.75	0.86
16	A"	1471	1471	8.02	14.44	0.75	0.86
17	A"	1279	1279	0.02	4.97	0.75	0.86
18	A"	1104	1104	0.63	0.12	0.75	0.86
19	A"	784	784	4.49	0.40	0.75	0.86
20	A"	402	402	0.10	2.66	0.75	0.86
21	A"	225	225	0.71	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.563	0.000
C2	0.000	0.818	0.000
C3	-0.769	-0.432	0.000
N4	-1.358	-1.428	0.000
H5	2.049	1.519	0.000
H6	1.807	-0.007	0.890
H7	1.807	-0.007	-0.890
H8	-0.301	1.398	0.884
H9	-0.301	1.398	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5305	2.4861	3.4904	1.0976	1.0978	1.0978	2.1808	2.1808
C2	1.5305		1.4676	2.6240	2.1654	2.1766	2.1766	1.0995	1.0995
C3	2.4861	1.4676		1.1565	3.4273	2.7584	2.7584	2.0854	2.0854
N4	3.4904	2.6240	1.1565		4.5041	3.5815	3.5815	3.1432	3.1432
H5	1.0976	2.1654	3.4273	4.5041		1.7828	1.7828	2.5138	2.5138
H6	1.0978	2.1766	2.7584	3.5815	1.7828		1.7792	2.5335	3.0928
H7	1.0978	2.1766	2.7584	3.5815	1.7828	1.7792		3.0928	2.5335
H8	2.1808	1.0995	2.0854	3.1432	2.5138	2.5335	3.0928		1.7687
H9	2.1808	1.0995	2.0854	3.1432	2.5138	3.0928	2.5335	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.019	C1	C2	H8	110.971
C1	C2	H9	110.971	C2	C1	H5	109.862
C2	C1	H6	110.739	C2	C1	H7	110.739
C2	C3	N4	179.017	C3	C2	H8	107.791
C3	C2	H9	107.791	H5	C1	H6	108.593
H5	C1	H7	108.593	H6	C1	H7	108.251
H8	C2	H9	107.089

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

using model chemistry: M06-2X/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	-0.078
2	C	-0.064
3	C	-0.111
4	N	-0.109
5	H	0.054
6	H	0.066
7	H	0.066
8	H	0.088
9	H	0.088

	x	y	z	Total
	2.174	3.164	0.000	3.838
CHELPG
AIM
ESP

	x	y	z
x	5.473	1.130	0.000
y	1.130	5.878	0.000
z	0.000	0.000	4.142

<r²>	87.861
(<r²>)^1/2	9.373

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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