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	hartrees
Energy at 0K	-172.083321
Energy at 298.15K
HF Energy	-172.083321
Nuclear repulsion energy	103.380117

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	3017	13.70	67.10	0.69	0.82
2	A'	3071	2943	16.02	30.14	0.10	0.18
3	A'	3069	2940	3.81	269.40	0.02	0.03
4	A'	2381	2281	12.91	93.81	0.16	0.27
5	A'	1505	1442	6.06	2.85	0.73	0.84
6	A'	1471	1409	6.21	7.80	0.67	0.80
7	A'	1417	1357	1.72	0.50	0.51	0.68
8	A'	1351	1295	3.15	2.82	0.43	0.60
9	A'	1098	1052	3.82	5.19	0.12	0.21
10	A'	1034	991	0.41	3.62	0.43	0.60
11	A'	854	818	0.06	5.74	0.07	0.13
12	A'	556	533	0.87	1.40	0.16	0.27
13	A'	213	204	4.44	1.95	0.71	0.83
14	A"	3153	3021	12.47	24.34	0.75	0.86
15	A"	3106	2975	0.30	80.23	0.75	0.86
16	A"	1497	1434	8.12	4.98	0.75	0.86
17	A"	1292	1238	0.01	1.87	0.75	0.86
18	A"	1114	1068	0.42	0.10	0.75	0.86
19	A"	789	756	3.99	0.40	0.75	0.86
20	A"	397	381	0.43	1.27	0.75	0.86
21	A"	217	208	1.07	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.562	0.000
C2	0.000	0.806	0.000
C3	-0.766	-0.431	0.000
N4	-1.358	-1.415	0.000
H5	2.035	1.515	0.000
H6	1.811	0.001	0.881
H7	1.811	0.001	-0.881
H8	-0.297	1.385	0.876
H9	-0.297	1.385	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5268	2.4812	3.4819	1.0887	1.0883	1.0883	2.1679	2.1679
C2	1.5268		1.4551	2.6035	2.1546	2.1689	2.1689	1.0913	1.0913
C3	2.4812	1.4551		1.1485	3.4106	2.7580	2.7580	2.0701	2.0701
N4	3.4819	2.6035	1.1485		4.4831	3.5816	3.5816	3.1200	3.1200
H5	1.0887	2.1546	3.4106	4.4831		1.7660	1.7660	2.4943	2.4943
H6	1.0883	2.1689	2.7580	3.5816	1.7660		1.7628	2.5219	3.0738
H7	1.0883	2.1689	2.7580	3.5816	1.7660	1.7628		3.0738	2.5219
H8	2.1679	1.0913	2.0701	3.1200	2.4943	2.5219	3.0738		1.7519
H9	2.1679	1.0913	2.0701	3.1200	2.4943	3.0738	2.5219	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.611	C1	C2	H8	110.700
C1	C2	H9	110.700	C2	C1	H5	109.801
C2	C1	H6	110.963	C2	C1	H7	110.963
C2	C3	N4	179.252	C3	C2	H8	107.918
C3	C2	H9	107.918	H5	C1	H6	108.431
H5	C1	H7	108.431	H6	C1	H7	108.171
H8	C2	H9	106.762

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

using model chemistry: mPW1PW91/aug-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	-0.611
2	C	-0.060
3	C	0.261
4	N	-0.556
5	H	0.196
6	H	0.208
7	H	0.208
8	H	0.178
9	H	0.178

	x	y	z	Total
	2.367	3.421	0.000	4.160
CHELPG
AIM
ESP

	x	y	z
x	6.585	1.161	0.000
y	1.161	6.768	0.000
z	0.000	0.000	5.070

<r²>	87.505
(<r²>)^1/2	9.354

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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