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	hartrees
Energy at 0K	-172.070241
Energy at 298.15K
HF Energy	-172.070241
Nuclear repulsion energy	103.299560

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'	3149	3149	15.62	66.41	0.68	0.81
2	A'	3077	3077	6.15	108.50	0.06	0.12
3	A'	3068	3068	14.95	186.48	0.00	0.01
4	A'	2390	2390	12.14	87.51	0.15	0.25
5	A'	1511	1511	6.13	2.76	0.73	0.85
6	A'	1482	1482	6.15	7.43	0.69	0.82
7	A'	1427	1427	1.91	0.47	0.46	0.63
8	A'	1359	1359	3.39	2.49	0.43	0.60
9	A'	1102	1102	3.99	4.73	0.11	0.19
10	A'	1029	1029	0.51	4.37	0.40	0.57
11	A'	848	848	0.17	6.06	0.06	0.12
12	A'	556	556	0.80	1.38	0.15	0.26
13	A'	213	213	4.59	1.92	0.70	0.82
14	A"	3152	3152	14.70	19.20	0.75	0.86
15	A"	3116	3116	0.16	82.47	0.75	0.86
16	A"	1505	1505	8.25	4.90	0.75	0.86
17	A"	1299	1299	0.00	1.94	0.75	0.86
18	A"	1122	1122	0.44	0.07	0.75	0.86
19	A"	798	798	3.60	0.37	0.75	0.86
20	A"	395	395	0.49	1.26	0.75	0.86
21	A"	217	217	1.11	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.561	0.000
C2	0.000	0.810	0.000
C3	-0.768	-0.432	0.000
N4	-1.359	-1.416	0.000
H5	2.039	1.512	0.000
H6	1.810	-0.002	0.882
H7	1.810	-0.002	-0.882
H8	-0.296	1.386	0.877
H9	-0.296	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5298	2.4849	3.4832	1.0885	1.0882	1.0882	2.1699	2.1699
C2	1.5298		1.4607	2.6074	2.1564	2.1704	2.1704	1.0903	1.0903
C3	2.4849	1.4607		1.1467	3.4149	2.7586	2.7586	2.0736	2.0736
N4	3.4832	2.6074	1.1467		4.4849	3.5800	3.5800	3.1223	3.1223
H5	1.0885	2.1564	3.4149	4.4849		1.7666	1.7666	2.4970	2.4970
H6	1.0882	2.1704	2.7586	3.5800	1.7666		1.7639	2.5216	3.0744
H7	1.0882	2.1704	2.7586	3.5800	1.7666	1.7639		3.0744	2.5216
H8	2.1699	1.0903	2.0736	3.1223	2.4970	2.5216	3.0744		1.7539
H9	2.1699	1.0903	2.0736	3.1223	2.4970	3.0744	2.5216	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.374	C1	C2	H8	110.710
C1	C2	H9	110.710	C2	C1	H5	109.741
C2	C1	H6	110.874	C2	C1	H7	110.874
C2	C3	N4	179.252	C3	C2	H8	107.872
C3	C2	H9	107.872	H5	C1	H6	108.503
H5	C1	H7	108.503	H6	C1	H7	108.274
H8	C2	H9	107.095

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

using model chemistry: wB97X-D/daug-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	C	-1.078
2	C	0.047
3	C	0.521
4	N	-1.210
5	H	0.384
6	H	0.289
7	H	0.289
8	H	0.379
9	H	0.379

	x	y	z	Total
	2.366	3.429	0.000	4.166
CHELPG
AIM
ESP

	x	y	z
x	6.568	1.125	0.000
y	1.125	6.758	0.000
z	0.000	0.000	5.116

<r²>	87.615
(<r²>)^1/2	9.360

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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