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	hartrees
Energy at 0K	-155.935360
Energy at 298.15K
HF Energy	-155.935360
Nuclear repulsion energy	108.504468

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'	3288	3138	0.38	113.51	0.32	0.48
2	A'	3138	2995	21.42	90.28	0.72	0.84
3	A'	3050	2911	23.05	221.61	0.01	0.02
4	A'	3042	2904	98.13	118.16	0.23	0.37
5	A'	1890	1804	13.26	59.01	0.20	0.34
6	A'	1539	1469	6.21	13.56	0.36	0.53
7	A'	1501	1433	11.37	17.38	0.64	0.78
8	A'	1419	1354	0.48	10.67	0.66	0.80
9	A'	1217	1161	1.91	6.35	0.46	0.63
10	A'	1101	1050	11.13	3.47	0.24	0.38
11	A'	1073	1024	31.18	0.16	0.61	0.75
12	A'	993	948	9.18	8.38	0.44	0.61
13	A'	947	903	16.66	5.59	0.54	0.70
14	A'	696	664	1.03	14.43	0.61	0.76
15	A'	324	310	2.09	1.38	0.74	0.85
16	A"	3109	2967	1.18	87.93	0.75	0.86
17	A"	3104	2963	84.29	110.83	0.75	0.86
18	A"	1496	1428	10.34	11.98	0.75	0.86
19	A"	1135	1083	0.72	1.85	0.75	0.86
20	A"	1062	1014	0.68	3.85	0.75	0.86
21	A"	998	952	2.83	6.46	0.75	0.86
22	A"	732	698	34.01	1.07	0.75	0.86
23	A"	301	288	14.09	0.96	0.75	0.86
24	A"	162	154	0.45	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.038	-1.325	0.000
C3	1.151	-0.406	0.000
C4	-0.842	1.384	0.000
H5	-0.310	-1.859	0.913
H6	-0.310	-1.859	-0.913
H7	2.227	-0.353	0.000
H8	-0.243	2.296	0.000
H9	-1.495	1.396	-0.877
H10	-1.495	1.396	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5044	1.2911	1.4701	2.2547	2.2547	2.2898	2.1310	2.1183	2.1183
C2	1.5044		1.5026	2.8258	1.0925	1.0925	2.4649	3.6268	3.2092	3.2092
C3	1.2911	1.5026		2.6789	2.2543	2.2543	1.0775	3.0404	3.3197	3.3197
C4	1.4701	2.8258	2.6789		3.4108	3.4108	3.5266	1.0913	1.0938	1.0938
H5	2.2547	1.0925	2.2543	3.4108		1.8261	3.0893	4.2548	3.8995	3.4644
H6	2.2547	1.0925	2.2543	3.4108	1.8261		3.0893	4.2548	3.4644	3.8995
H7	2.2898	2.4649	1.0775	3.5266	3.0893	3.0893		3.6218	4.2053	4.2053
H8	2.1310	3.6268	3.0404	1.0913	4.2548	4.2548	3.6218		1.7741	1.7741
H9	2.1183	3.2092	3.3197	1.0938	3.8995	3.4644	4.2053	1.7741		1.7548
H10	2.1183	3.2092	3.3197	1.0938	3.4644	3.8995	4.2053	1.7741	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.857	H1	C2	C6	119.675
C2	C3	C6	24.874	C2	C3	C10	72.623
C2	C6	C3	35.348	C2	C6	H4	49.479
C2	C6	H5	33.302	C3	C2	C6	119.778
C3	C6	H4	51.662	C3	C6	H5	66.107
C3	C10	H7	9.422	C3	C10	H8	65.291
C3	C10	H9	74.674	H4	C6	H5	74.473
C6	C3	C10	86.568	H7	C10	H8	58.866
H7	C10	H9	77.957	H8	C10	H9	60.359

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

using model chemistry: mPW1PW91/6-311G*

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	0.123
2	C	-0.435
3	C	-0.248
4	C	-0.771
5	H	0.202
6	H	0.202
7	H	0.199
8	H	0.238
9	H	0.244
10	H	0.244

	x	y	z	Total
	-0.139	0.886	0.000	0.897
CHELPG
AIM
ESP

	x	y	z
x	6.857	-0.543	0.000
y	-0.543	7.255	0.000
z	0.000	0.000	4.560

<r²>	79.924
(<r²>)^1/2	8.940

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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