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	hartrees
Energy at 0K	-155.039233
Energy at 298.15K
HF Energy	-155.039233
Nuclear repulsion energy	107.845236

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'	3349	3197	0.66	87.26	0.29	0.45
2	A'	3152	3009	11.46	80.32	0.72	0.84
3	A'	3108	2967	45.37	110.86	0.14	0.25
4	A'	3062	2923	15.67	152.67	0.02	0.04
5	A'	1859	1775	8.67	41.86	0.21	0.35
6	A'	1565	1494	4.23	14.89	0.43	0.61
7	A'	1549	1478	12.15	29.16	0.71	0.83
8	A'	1464	1397	3.80	22.17	0.56	0.72
9	A'	1201	1146	5.84	3.38	0.46	0.63
10	A'	1115	1064	10.03	1.30	0.35	0.52
11	A'	1086	1036	54.39	0.71	0.40	0.57
12	A'	986	941	0.17	8.42	0.59	0.75
13	A'	951	908	12.88	10.88	0.48	0.65
14	A'	657	627	0.46	15.33	0.61	0.76
15	A'	326	311	2.56	1.45	0.72	0.84
16	A"	3186	3041	42.07	79.14	0.75	0.86
17	A"	3119	2977	8.84	85.50	0.75	0.86
18	A"	1547	1477	11.17	21.77	0.75	0.86
19	A"	1141	1090	0.10	2.99	0.75	0.86
20	A"	1089	1039	4.59	6.02	0.75	0.86
21	A"	1021	975	4.24	13.41	0.75	0.86
22	A"	787	752	43.22	1.30	0.75	0.86
23	A"	314	300	16.88	1.56	0.75	0.86
24	A"	149	143	0.50	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.074	-1.344	0.000
C3	1.148	-0.428	0.000
C4	-0.810	1.411	0.000
H5	-0.352	-1.859	0.918
H6	-0.352	-1.859	-0.918
H7	2.219	-0.387	0.000
H8	-0.178	2.303	0.000
H9	-1.461	1.437	-0.883
H10	-1.461	1.437	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5280	1.3004	1.4715	2.2653	2.2653	2.2906	2.1284	2.1180	2.1180
C2	1.5280		1.5279	2.8512	1.0884	1.0884	2.4845	3.6486	3.2300	3.2300
C3	1.3004	1.5279		2.6861	2.2677	2.2677	1.0710	3.0359	3.3260	3.3260
C4	1.4715	2.8512	2.6861		3.4263	3.4263	3.5222	1.0938	1.0969	1.0969
H5	2.2653	1.0884	2.2677	3.4263		1.8357	3.1012	4.2653	3.9151	3.4767
H6	2.2653	1.0884	2.2677	3.4263	1.8357		3.1012	4.2653	3.4767	3.9151
H7	2.2906	2.4845	1.0710	3.5222	3.1012	3.1012		3.6030	4.2003	4.2003
H8	2.1284	3.6486	3.0359	1.0938	4.2653	4.2653	3.6030		1.7821	1.7821
H9	2.1180	3.2300	3.3260	1.0969	3.9151	3.4767	4.2003	1.7821		1.7655
H10	2.1180	3.2300	3.3260	1.0969	3.4767	3.9151	4.2003	1.7821	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.367	H1	C2	C6	118.989
C2	C3	C6	24.766	C2	C3	C10	73.046
C2	C6	C3	36.021	C2	C6	H4	49.994
C2	C6	H5	32.510	C3	C2	C6	119.213
C3	C6	H4	51.533	C3	C6	H5	66.125
C3	C10	H7	9.491	C3	C10	H8	64.938
C3	C10	H9	74.609	H4	C6	H5	74.462
C6	C3	C10	86.670	H7	C10	H8	58.432
H7	C10	H9	77.869	H8	C10	H9	60.309

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: mPW1PW91/3-21G

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	0.010
2	C	-0.394
3	C	-0.196
4	C	-0.767
5	H	0.207
6	H	0.207
7	H	0.206
8	H	0.237
9	H	0.245
10	H	0.245

	x	y	z	Total
	-0.188	0.876	0.000	0.895
CHELPG
AIM
ESP

	x	y	z
x	6.052	-0.469	0.000
y	-0.469	6.449	0.000
z	0.000	0.000	3.763

<r²>	80.458
(<r²>)^1/2	8.970

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)